From 8d1301e3c075064b06943b5d674e6d902dab0b26 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Fri, 6 Dec 2024 08:43:42 +0200 Subject: [PATCH] Tests: Another format of a 2D scan --- arc/parser_test.py | 8 + arc/testing/rotor_scans/scan_2D_N3H5.out | 44071 +++++++++++++++++++++ 2 files changed, 44079 insertions(+) create mode 100644 arc/testing/rotor_scans/scan_2D_N3H5.out diff --git a/arc/parser_test.py b/arc/parser_test.py index 2643cb2e9d..912b16faf1 100644 --- a/arc/parser_test.py +++ b/arc/parser_test.py @@ -561,6 +561,14 @@ def test_parse_nd_scan_energies(self): self.assertEqual(len(list(results[0]['directed_scan'].keys())), 36 * 36 + 1) # 1297 self.assertAlmostEqual(results[0]['directed_scan']['170.00', '40.00']['energy'], 26.09747088) + path2 = os.path.join(ARC_PATH, 'arc', 'testing', 'rotor_scans', 'scan_2D_N3H5.out') + results = parser.parse_nd_scan_energies(path=path2, software='gaussian') + self.assertEqual(results[0]['directed_scan_type'], 'ess_gaussian') + self.assertEqual(results[0]['scans'], [(1, 2, 3, 7), (4, 1, 2, 3)]) + self.assertEqual(len(list(results[0].keys())), 3) + self.assertEqual(len(list(results[0]['directed_scan'].keys())), 45 * 45) # 2025 + self.assertAlmostEqual(results[0]['directed_scan']['-38.33', '-65.67']['energy'], 27.01639591) + def test_parse_dipole_moment(self): """Test parsing the dipole moment from an opt job output file""" path1 = os.path.join(ARC_PATH, 'arc', 'testing', 'composite', 'SO2OO_CBS-QB3.log') diff --git a/arc/testing/rotor_scans/scan_2D_N3H5.out b/arc/testing/rotor_scans/scan_2D_N3H5.out new file mode 100644 index 0000000000..7f65a8e69a --- /dev/null +++ b/arc/testing/rotor_scans/scan_2D_N3H5.out @@ -0,0 +1,44071 @@ + Entering Gaussian System, Link 0=g09 + Initial command: + /usr/local/g09/l1.exe "/gtmp/jintaowu/scratch/g09/802178.zeus-master/Gau-1114382.inp" -scrdir="/gtmp/jintaowu/scratch/g09/802178.zeus-master/" + Entering Link 1 = /usr/local/g09/l1.exe PID= 1114383. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 + 27-Nov-2024 + ****************************************** + %chk=check.chk + %mem=184320mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------------------------------------------- + #P opt=(calcfc,maxStep=5,modredundant,noeigentest) integral=(grid=ultr + afine, Acc2E=12) guess=mix wb97xd/def2tzvp IOp(2/9=2000) scf=(direct,t + ight) + ---------------------------------------------------------------------- + 1/8=5,10=4,11=1,14=-1,18=120,19=15,26=4,38=1/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=44,7=101,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; + 4/13=-1/1; + 5/5=2,32=2,38=5,87=12/2; + 8/6=4,10=90,11=11,87=12/1; + 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; + 10/6=1,13=1,87=12/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/10=1,18=20,25=1,87=12/1,2,3,16; + 1/8=5,10=4,11=1,14=-1,18=20,19=15,26=4/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=44,7=101,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,32=2,38=5,87=12/2; + 7/87=12/1,2,3,16; + 1/8=5,11=1,14=-1,18=20,19=15,26=4/3(-5); + 2/9=2000/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + Leave Link 1 at Wed Nov 27 13:31:31 2024, MaxMem= 24159191040 cpu: 0.4 + (Enter /usr/local/g09/l101.exe) + --- + NNN + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N -1.29398 0.19364 0.02362 + N -0.00434 0.3586 -0.52195 + N 0.98238 -0.56378 -0.11739 + H -1.25784 -0.08823 1.00182 + H -1.77502 -0.52701 -0.49712 + H 0.31772 1.2783 -0.26305 + H 0.8941 -0.80425 0.86851 + H 0.87637 -1.40922 -0.66136 + + The following ModRedundant input section has been read: + D 1 2 3 7 S 45 8.0000 + D 4 1 2 3 S 45 8.0000 + + NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 + IAtWgt= 14 14 14 1 1 1 1 1 + AtmWgt= 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 2 2 2 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.4037610 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 7.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Wed Nov 27 13:31:31 2024, MaxMem= 24159191040 cpu: 1.5 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.41 calculate D2E/DX2 analytically ! + ! R2 R(1,4) 1.0186 calculate D2E/DX2 analytically ! + ! R3 R(1,5) 1.0109 calculate D2E/DX2 analytically ! + ! R4 R(2,3) 1.41 calculate D2E/DX2 analytically ! + ! R5 R(2,6) 1.0083 calculate D2E/DX2 analytically ! + ! R6 R(3,7) 1.0186 calculate D2E/DX2 analytically ! + ! R7 R(3,8) 1.0109 calculate D2E/DX2 analytically ! + ! A1 A(2,1,4) 111.8074 calculate D2E/DX2 analytically ! + ! A2 A(2,1,5) 108.6224 calculate D2E/DX2 analytically ! + ! A3 A(4,1,5) 108.3176 calculate D2E/DX2 analytically ! + ! A4 A(1,2,3) 116.9064 calculate D2E/DX2 analytically ! + ! A5 A(1,2,6) 107.4285 calculate D2E/DX2 analytically ! + ! A6 A(3,2,6) 107.4284 calculate D2E/DX2 analytically ! + ! A7 A(2,3,7) 111.8074 calculate D2E/DX2 analytically ! + ! A8 A(2,3,8) 108.6224 calculate D2E/DX2 analytically ! + ! A9 A(7,3,8) 108.3175 calculate D2E/DX2 analytically ! + ! D1 D(4,1,2,3) 38.3277 Scan ! + ! D2 D(4,1,2,6) -82.4256 calculate D2E/DX2 analytically ! + ! D3 D(5,1,2,3) -81.1471 calculate D2E/DX2 analytically ! + ! D4 D(5,1,2,6) 158.0996 calculate D2E/DX2 analytically ! + ! D5 D(1,2,3,7) -38.3277 Scan ! + ! D6 D(1,2,3,8) 81.147 calculate D2E/DX2 analytically ! + ! D7 D(6,2,3,7) 82.4257 calculate D2E/DX2 analytically ! + ! D8 D(6,2,3,8) -158.0996 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 + Number of optimizations in scan=2116 + Number of steps in this run= 34 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:31:31 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.293982 0.193644 0.023618 + 2 7 0 -0.004336 0.358596 -0.521945 + 3 7 0 0.982377 -0.563776 -0.117392 + 4 1 0 -1.257840 -0.088233 1.001816 + 5 1 0 -1.775024 -0.527012 -0.497117 + 6 1 0 0.317718 1.278301 -0.263052 + 7 1 0 0.894096 -0.804254 0.868514 + 8 1 0 0.876372 -1.409220 -0.661358 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.409977 0.000000 + 3 N 2.403202 1.409977 0.000000 + 4 H 1.018642 2.023061 2.548988 0.000000 + 5 H 1.010896 1.979963 2.783667 1.645238 0.000000 + 6 H 1.963730 1.008267 1.963730 2.439198 2.773718 + 7 H 2.548987 2.023061 1.018643 2.271846 3.010982 + 8 H 2.783667 1.979964 1.010896 3.010982 2.799137 + 6 7 8 + 6 H 0.000000 + 7 H 2.439198 0.000000 + 8 H 2.773718 1.645237 0.000000 + Stoichiometry H5N3 + Framework group CS[SG(HN),X(H4N2)] + Deg. of freedom 10 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.004101 -0.162660 -1.201601 + 2 7 0 0.004101 0.575032 0.000000 + 3 7 0 0.004101 -0.162660 1.201601 + 4 1 0 -0.582412 -0.992914 -1.135923 + 5 1 0 0.950657 -0.457195 -1.399568 + 6 1 0 -0.822601 1.152237 0.000000 + 7 1 0 -0.582412 -0.992914 1.135923 + 8 1 0 0.950657 -0.457195 1.399568 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.2833012 10.0871363 9.0066771 + Leave Link 202 at Wed Nov 27 13:31:31 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 78 symmetry adapted cartesian basis functions of A' symmetry. + There are 60 symmetry adapted cartesian basis functions of A" symmetry. + There are 69 symmetry adapted basis functions of A' symmetry. + There are 54 symmetry adapted basis functions of A" symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.8217952177 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0019984064 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.8197968113 Hartrees. + Leave Link 301 at Wed Nov 27 13:31:31 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3688. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.57D-03 NBF= 69 54 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:31:31 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:31:31 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.276706252802 + JPrj=0 DoOrth=F DoCkMO=T. + Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 13 Coef= 7.07106781D-01 7.07106781D-01 + Initial guess orbital symmetries: + Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') + (A') (A") (A') + Virtual (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") + (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') + (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") + (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') + (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") + (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') + (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") + (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') + (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') + (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") + (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Wed Nov 27 13:31:31 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=87359752. + IVT= 79090 IEndB= 79090 NGot= 24159191040 MDV= 24144545265 + LenX= 24144545265 LenY= 24144525780 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 0 IDiag 1: + E= -166.799843346535 + DIIS: error= 6.43D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -166.799843346535 IErMin= 1 ErrMin= 6.43D-02 + ErrMax= 6.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-01 BMatP= 5.39D-01 + IDIUse=3 WtCom= 3.57D-01 WtEn= 6.43D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.209 Goal= None Shift= 0.000 + GapD= 0.209 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.62D-02 MaxDP=6.92D-01 OVMax= 4.95D-01 + + Cycle 2 Pass 0 IDiag 1: + E= -166.960426096177 Delta-E= -0.160582749642 Rises=F Damp=T + DIIS: error= 3.00D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -166.960426096177 IErMin= 2 ErrMin= 3.00D-02 + ErrMax= 3.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-02 BMatP= 5.39D-01 + IDIUse=3 WtCom= 7.00D-01 WtEn= 3.00D-01 + Coeff-Com: -0.120D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.841D-01 0.108D+01 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=1.28D-02 MaxDP=3.34D-01 DE=-1.61D-01 OVMax= 1.52D-01 + + Cycle 3 Pass 0 IDiag 1: + E= -167.186770238062 Delta-E= -0.226344141885 Rises=F Damp=F + DIIS: error= 8.90D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.186770238062 IErMin= 3 ErrMin= 8.90D-03 + ErrMax= 8.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-02 BMatP= 9.78D-02 + IDIUse=3 WtCom= 9.11D-01 WtEn= 8.90D-02 + Coeff-Com: -0.123D+00 0.281D+00 0.842D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.112D+00 0.256D+00 0.856D+00 + Gap= 0.405 Goal= None Shift= 0.000 + RMSDP=2.52D-03 MaxDP=3.62D-02 DE=-2.26D-01 OVMax= 1.04D-01 + + Cycle 4 Pass 0 IDiag 1: + E= -167.205818678370 Delta-E= -0.019048440308 Rises=F Damp=F + DIIS: error= 2.34D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.205818678370 IErMin= 4 ErrMin= 2.34D-03 + ErrMax= 2.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 1.19D-02 + IDIUse=3 WtCom= 9.77D-01 WtEn= 2.34D-02 + Coeff-Com: -0.349D-01 0.526D-01 0.247D+00 0.735D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.341D-01 0.514D-01 0.241D+00 0.742D+00 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=7.80D-04 MaxDP=1.33D-02 DE=-1.90D-02 OVMax= 3.58D-02 + + Cycle 5 Pass 0 IDiag 1: + E= -167.208596349187 Delta-E= -0.002777670817 Rises=F Damp=F + DIIS: error= 1.39D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.208596349187 IErMin= 5 ErrMin= 1.39D-03 + ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-04 BMatP= 1.36D-03 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 + Coeff-Com: 0.107D-01-0.279D-01-0.160D+00 0.156D+00 0.102D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.105D-01-0.275D-01-0.158D+00 0.154D+00 0.102D+01 + Gap= 0.432 Goal= None Shift= 0.000 + RMSDP=6.68D-04 MaxDP=1.23D-02 DE=-2.78D-03 OVMax= 3.27D-02 + + Cycle 6 Pass 0 IDiag 1: + E= -167.209616236413 Delta-E= -0.001019887227 Rises=F Damp=F + DIIS: error= 3.34D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.209616236413 IErMin= 6 ErrMin= 3.34D-04 + ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 3.08D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 + Coeff-Com: -0.512D-02 0.101D-01-0.301D-02-0.864D-01-0.234D-01 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.511D-02 0.101D-01-0.300D-02-0.861D-01-0.234D-01 0.111D+01 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=1.72D-04 MaxDP=3.10D-03 DE=-1.02D-03 OVMax= 8.50D-03 + + Cycle 7 Pass 0 IDiag 1: + E= -167.209681708155 Delta-E= -0.000065471742 Rises=F Damp=F + DIIS: error= 8.68D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.209681708155 IErMin= 7 ErrMin= 8.68D-05 + ErrMax= 8.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-07 BMatP= 2.01D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.392D-03 0.839D-03 0.559D-02-0.336D-02-0.555D-01-0.160D-01 + Coeff-Com: 0.107D+01 + Coeff: -0.392D-03 0.839D-03 0.559D-02-0.336D-02-0.555D-01-0.160D-01 + Coeff: 0.107D+01 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=3.41D-05 MaxDP=6.07D-04 DE=-6.55D-05 OVMax= 1.66D-03 + + Cycle 8 Pass 0 IDiag 1: + E= -167.209683681872 Delta-E= -0.000001973717 Rises=F Damp=F + DIIS: error= 8.25D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.209683681872 IErMin= 8 ErrMin= 8.25D-06 + ErrMax= 8.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 5.46D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.161D-03-0.361D-03 0.612D-03 0.142D-02-0.700D-02-0.262D-01 + Coeff-Com: 0.143D+00 0.889D+00 + Coeff: 0.161D-03-0.361D-03 0.612D-03 0.142D-02-0.700D-02-0.262D-01 + Coeff: 0.143D+00 0.889D+00 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=2.77D-06 MaxDP=5.37D-05 DE=-1.97D-06 OVMax= 1.27D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 9 Pass 1 IDiag 1: + E= -167.209696603814 Delta-E= -0.000012921942 Rises=F Damp=F + DIIS: error= 1.66D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.209696603814 IErMin= 1 ErrMin= 1.66D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-08 BMatP= 3.72D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=2.77D-06 MaxDP=5.37D-05 DE=-1.29D-05 OVMax= 4.23D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -167.209696625990 Delta-E= -0.000000022176 Rises=F Damp=F + DIIS: error= 1.88D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.209696625990 IErMin= 2 ErrMin= 1.88D-06 + ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-10 BMatP= 3.72D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.494D-01 0.105D+01 + Coeff: -0.494D-01 0.105D+01 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=4.01D-07 MaxDP=5.10D-06 DE=-2.22D-08 OVMax= 1.77D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -167.209696626522 Delta-E= -0.000000000531 Rises=F Damp=F + DIIS: error= 1.45D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.209696626522 IErMin= 3 ErrMin= 1.45D-06 + ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-10 BMatP= 6.18D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.379D-01 0.510D+00 0.528D+00 + Coeff: -0.379D-01 0.510D+00 0.528D+00 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=1.08D-07 MaxDP=1.92D-06 DE=-5.31D-10 OVMax= 4.32D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -167.209696626867 Delta-E= -0.000000000345 Rises=F Damp=F + DIIS: error= 2.40D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.209696626867 IErMin= 4 ErrMin= 2.40D-07 + ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-12 BMatP= 4.67D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.113D+00-0.155D-01 0.112D+01 + Coeff: 0.541D-02-0.113D+00-0.155D-01 0.112D+01 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=9.59D-08 MaxDP=1.52D-06 DE=-3.45D-10 OVMax= 4.42D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -167.209696626890 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 9.09D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.209696626890 IErMin= 5 ErrMin= 9.09D-08 + ErrMax= 9.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-13 BMatP= 7.41D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.322D-02-0.528D-01-0.364D-01 0.246D+00 0.840D+00 + Coeff: 0.322D-02-0.528D-01-0.364D-01 0.246D+00 0.840D+00 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=2.40D-08 MaxDP=3.67D-07 DE=-2.32D-11 OVMax= 1.01D-06 + + Cycle 14 Pass 1 IDiag 1: + E= -167.209696626894 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 3.08D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.209696626894 IErMin= 6 ErrMin= 3.08D-08 + ErrMax= 3.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-13 BMatP= 9.88D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.312D-03-0.643D-04-0.115D-01-0.101D+00 0.295D+00 0.817D+00 + Coeff: 0.312D-03-0.643D-04-0.115D-01-0.101D+00 0.295D+00 0.817D+00 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=1.04D-08 MaxDP=1.70D-07 DE=-3.24D-12 OVMax= 4.70D-07 + + Cycle 15 Pass 1 IDiag 1: + E= -167.209696626894 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.28D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.209696626894 IErMin= 7 ErrMin= 5.28D-09 + ErrMax= 5.28D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-15 BMatP= 1.80D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.159D-03 0.270D-02 0.141D-02-0.148D-01-0.390D-01 0.490D-01 + Coeff-Com: 0.100D+01 + Coeff: -0.159D-03 0.270D-02 0.141D-02-0.148D-01-0.390D-01 0.490D-01 + Coeff: 0.100D+01 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=2.29D-09 MaxDP=3.93D-08 DE=-3.98D-13 OVMax= 7.71D-08 + + SCF Done: E(RwB97XD) = -167.209696627 A.U. after 15 cycles + NFock= 15 Conv=0.23D-08 -V/T= 2.0044 + KE= 1.664833499029D+02 PE=-5.607932748412D+02 EE= 1.422804315001D+02 + Leave Link 502 at Wed Nov 27 13:31:33 2024, MaxMem= 24159191040 cpu: 28.5 + (Enter /usr/local/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 123 + NBasis= 123 NAE= 13 NBE= 13 NFC= 0 NFV= 0 + NROrb= 123 NOA= 13 NOB= 13 NVA= 110 NVB= 110 + + **** Warning!!: The largest alpha MO coefficient is 0.10950473D+02 + + Leave Link 801 at Wed Nov 27 13:31:33 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l1101.exe) + Using compressed storage, NAtomX= 8. + Will process 9 centers per pass. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3688. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Wed Nov 27 13:31:33 2024, MaxMem= 24159191040 cpu: 3.2 + (Enter /usr/local/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Wed Nov 27 13:31:33 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 8. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 24159190872. + G2DrvN: will do 9 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Wed Nov 27 13:31:36 2024, MaxMem= 24159191040 cpu: 43.7 + (Enter /usr/local/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Using symmetry in CPHF. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 24159190833 using IRadAn= 1. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=60206289. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Solving linear equations simultaneously, MaxMat= 0. + There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. + 15 vectors produced by pass 0 Test12= 7.94D-15 5.56D-09 XBig12= 6.39D-02 8.40D-02. + AX will form 15 AO Fock derivatives at one time. + 15 vectors produced by pass 1 Test12= 7.94D-15 5.56D-09 XBig12= 5.62D-03 2.24D-02. + 15 vectors produced by pass 2 Test12= 7.94D-15 5.56D-09 XBig12= 2.99D-04 6.38D-03. + 15 vectors produced by pass 3 Test12= 7.94D-15 5.56D-09 XBig12= 5.91D-06 5.13D-04. + 15 vectors produced by pass 4 Test12= 7.94D-15 5.56D-09 XBig12= 6.93D-08 4.88D-05. + 15 vectors produced by pass 5 Test12= 7.94D-15 5.56D-09 XBig12= 8.43D-10 4.90D-06. + 15 vectors produced by pass 6 Test12= 7.94D-15 5.56D-09 XBig12= 6.53D-12 5.07D-07. + 6 vectors produced by pass 7 Test12= 7.94D-15 5.56D-09 XBig12= 3.42D-14 3.24D-08. + InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 + Solved reduced A of dimension 111 with 15 vectors. + FullF1: Do perturbations 4 to 18. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Wed Nov 27 13:31:43 2024, MaxMem= 24159191040 cpu: 116.3 + (Enter /usr/local/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") + (A') (A') (A") + Virtual (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") + (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') + (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") + (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') + (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") + (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') + (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") + (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') + (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') + (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") + (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -14.47032 -14.44209 -14.44208 -1.10505 -0.95687 + Alpha occ. eigenvalues -- -0.81190 -0.61975 -0.59523 -0.55719 -0.55534 + Alpha occ. eigenvalues -- -0.37854 -0.33398 -0.32859 + Alpha virt. eigenvalues -- 0.09718 0.14760 0.14803 0.16045 0.21088 + Alpha virt. eigenvalues -- 0.24308 0.33384 0.37463 0.40712 0.41923 + Alpha virt. eigenvalues -- 0.44659 0.44801 0.45549 0.48889 0.51030 + Alpha virt. eigenvalues -- 0.52119 0.56349 0.57734 0.57993 0.60256 + Alpha virt. eigenvalues -- 0.61051 0.63331 0.68195 0.80955 0.96620 + Alpha virt. eigenvalues -- 0.97863 1.17005 1.17460 1.23785 1.32112 + Alpha virt. eigenvalues -- 1.34932 1.38398 1.44285 1.44953 1.49348 + Alpha virt. eigenvalues -- 1.51736 1.54942 1.69666 1.73938 1.75881 + Alpha virt. eigenvalues -- 1.80366 1.90192 1.96020 1.97581 2.00391 + Alpha virt. eigenvalues -- 2.07388 2.08484 2.08900 2.10816 2.14115 + Alpha virt. eigenvalues -- 2.15037 2.33624 2.33904 2.42041 2.44088 + Alpha virt. eigenvalues -- 2.48987 2.49111 2.50961 2.55988 2.64098 + Alpha virt. eigenvalues -- 2.71283 2.72047 2.75984 2.77595 3.04846 + Alpha virt. eigenvalues -- 3.13588 3.15535 3.23483 3.47688 3.50158 + Alpha virt. eigenvalues -- 3.74304 3.80264 3.88300 3.90255 3.94560 + Alpha virt. eigenvalues -- 4.26538 4.30210 4.37991 4.40778 4.46484 + Alpha virt. eigenvalues -- 4.46996 4.61166 4.67770 4.69626 4.73583 + Alpha virt. eigenvalues -- 4.78347 4.79021 4.82871 4.90550 4.93042 + Alpha virt. eigenvalues -- 4.97496 4.98851 5.00031 5.10913 5.17395 + Alpha virt. eigenvalues -- 5.19665 5.28371 5.46691 5.60196 5.63184 + Alpha virt. eigenvalues -- 5.64029 5.77766 5.78538 5.95123 5.97188 + Alpha virt. eigenvalues -- 6.60826 6.91999 31.82187 31.82264 32.00342 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.516768 0.276983 -0.081144 0.380745 0.388529 -0.049639 + 2 N 0.276983 6.483553 0.276983 -0.066740 -0.060380 0.379325 + 3 N -0.081144 0.276983 6.516768 0.001700 0.009334 -0.049639 + 4 H 0.380745 -0.066740 0.001700 0.531583 -0.049757 -0.002997 + 5 H 0.388529 -0.060380 0.009334 -0.049757 0.480405 0.007983 + 6 H -0.049639 0.379325 -0.049639 -0.002997 0.007983 0.484082 + 7 H 0.001700 -0.066740 0.380745 0.018247 -0.002249 -0.002997 + 8 H 0.009334 -0.060380 0.388529 -0.002249 0.003973 0.007983 + 7 8 + 1 N 0.001700 0.009334 + 2 N -0.066740 -0.060380 + 3 N 0.380745 0.388529 + 4 H 0.018247 -0.002249 + 5 H -0.002249 0.003973 + 6 H -0.002997 0.007983 + 7 H 0.531583 -0.049757 + 8 H -0.049757 0.480405 + Mulliken charges: + 1 + 1 N -0.443276 + 2 N -0.162605 + 3 N -0.443276 + 4 H 0.189469 + 5 H 0.222161 + 6 H 0.225898 + 7 H 0.189469 + 8 H 0.222161 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.031646 + 2 N 0.063293 + 3 N -0.031646 + APT charges: + 1 + 1 N -0.831574 + 2 N -0.428206 + 3 N -0.831574 + 4 H 0.363130 + 5 H 0.443908 + 6 H 0.477279 + 7 H 0.363130 + 8 H 0.443908 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.024536 + 2 N 0.049072 + 3 N -0.024536 + Electronic spatial extent (au): = 172.5356 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.1081 Y= -2.3960 Z= 0.0000 Tot= 2.3984 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.4026 YY= -17.9478 ZZ= -23.4677 + XY= -1.3028 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.8701 YY= 1.3249 ZZ= -4.1950 + XY= -1.3028 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 1.1723 YYY= -2.3332 ZZZ= 0.0000 XYY= -3.4719 + XXY= -1.4919 XXZ= 0.0000 XZZ= 4.9970 YZZ= -6.1207 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -24.8386 YYYY= -43.6031 ZZZZ= -165.9809 XXXY= -1.2280 + XXXZ= 0.0000 YYYX= -0.7323 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -10.0919 XXZZ= -24.2759 YYZZ= -28.5342 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0350 + N-N= 8.481979681129D+01 E-N=-5.607932744757D+02 KE= 1.664833499029D+02 + Symmetry A' KE= 1.085316986252D+02 + Symmetry A" KE= 5.795165127765D+01 + Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 + Approx polarizability: 26.767 0.168 28.048 0.000 0.000 29.644 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Nov 27 13:31:43 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3688. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Wed Nov 27 13:31:44 2024, MaxMem= 24159191040 cpu: 3.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:31:44 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100547 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Wed Nov 27 13:31:48 2024, MaxMem= 24159191040 cpu: 66.0 + (Enter /usr/local/g09/l716.exe) + Dipole =-4.25270461D-02-9.42640364D-01 4.10782519D-15 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000056992 -0.000017328 -0.000052064 + 2 7 0.000005987 0.000016536 0.000007822 + 3 7 0.000029144 -0.000045989 -0.000057399 + 4 1 -0.000015165 0.000009466 0.000014707 + 5 1 -0.000022989 0.000021891 0.000029241 + 6 1 0.000006097 0.000014702 0.000019449 + 7 1 0.000019334 -0.000002013 0.000012570 + 8 1 0.000034585 0.000002734 0.000025675 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000057399 RMS 0.000027627 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.436204D+00 + 2 0.194405D+00 0.368788D+00 + 3 0.654520D-01 0.461964D-01 0.636883D+00 + 4 -0.194413D+00 -0.688034D-01 0.831177D-01 0.461293D+00 + 5 -0.247221D-01 -0.942902D-01 0.617203D-02 0.906378D-01 0.699303D+00 + 6 0.151092D-01 0.177725D-01 -0.101062D+00 -0.363800D-02 0.239641D-01 + 7 -0.591928D-01 0.368172D-01 -0.123076D-01 -0.120288D+00 0.448487D-01 + 8 0.140624D-01 0.943857D-02 0.136767D-02 0.874007D-01 -0.177620D+00 + 9 0.174745D-01 -0.995138D-02 -0.305931D-02 -0.573730D-01 0.470805D-01 + 10 -0.551612D-01 -0.106049D-01 -0.471895D-01 -0.149123D-01 -0.127155D-01 + 11 -0.159008D-01 -0.563172D-01 0.120186D+00 0.578942D-02 -0.456928D-02 + 12 -0.266349D-01 0.742681D-01 -0.371202D+00 0.109939D-01 0.126288D-01 + 13 -0.108007D+00 -0.118371D+00 -0.746299D-01 -0.282503D-01 -0.334711D-01 + 14 -0.162701D+00 -0.230780D+00 -0.166908D+00 0.379541D-02 -0.877260D-02 + 15 -0.894658D-01 -0.142022D+00 -0.167477D+00 0.132046D-01 0.176564D-01 + 16 -0.275859D-01 -0.320785D-01 -0.967973D-02 -0.859032D-01 -0.116711D+00 + 17 -0.252211D-02 0.412911D-03 -0.442826D-02 -0.113316D+00 -0.370177D+00 + 18 0.167842D-01 0.173822D-01 -0.227621D-02 -0.464858D-01 -0.139160D+00 + 19 0.799422D-02 -0.163859D-02 -0.725526D-02 -0.116981D-01 0.181684D-01 + 20 -0.310572D-02 0.424934D-03 -0.231485D-02 0.288234D-03 -0.133708D-01 + 21 0.172253D-02 -0.456357D-02 0.821910D-02 -0.157236D-02 0.148306D-01 + 22 0.162193D-03 0.273828D-03 0.249234D-02 -0.582767D-02 0.339649D-01 + 23 0.484102D-03 0.232228D-02 -0.270831D-03 -0.579230D-02 -0.305031D-01 + 24 -0.441658D-03 0.917962D-03 -0.248326D-04 0.175291D-02 0.168272D-01 + 6 7 8 9 10 + 6 0.243911D+00 + 7 0.242051D-02 0.224792D+00 + 8 0.107905D-01 -0.781760D-01 0.573588D+00 + 9 -0.918581D-01 0.186282D-01 0.830188D-01 0.643495D+00 + 10 0.453037D-01 0.758109D-02 -0.414074D-02 0.432938D-02 0.641947D-01 + 11 0.568674D-02 -0.276580D-02 0.119012D-02 -0.618199D-02 0.146179D-01 + 12 -0.151024D-01 -0.415322D-02 -0.244500D-02 0.786704D-02 0.185937D-01 + 13 -0.982872D-02 0.432281D-03 0.116420D-02 -0.216440D-02 -0.706624D-03 + 14 0.604411D-03 0.931746D-03 0.184718D-02 0.124533D-02 0.101725D-01 + 15 0.112951D-01 0.888734D-03 0.414576D-03 0.180183D-03 -0.179877D-01 + 16 -0.282477D-01 -0.646799D-03 0.352903D-01 0.621296D-02 -0.110779D-03 + 17 -0.843464D-01 0.253433D-02 -0.266678D-01 -0.105848D-01 0.609949D-03 + 18 -0.482708D-01 -0.306418D-02 0.192580D-01 -0.213454D-02 0.976010D-03 + 19 -0.325265D-01 -0.274804D-01 0.263595D-02 0.716327D-01 -0.359219D-03 + 20 0.318579D-01 0.122392D-01 -0.731506D-01 0.783360D-01 0.153697D-02 + 21 -0.951508D-02 0.279413D-01 0.547181D-01 -0.382049D+00 -0.358877D-02 + 22 0.114074D-01 -0.251975D-01 -0.582368D-01 -0.587404D-01 -0.525720D-03 + 23 -0.632979D-02 -0.164293D-01 -0.308626D+00 -0.182963D+00 0.523807D-03 + 24 0.106030D-01 -0.303538D-01 -0.167123D+00 -0.172441D+00 -0.436852D-03 + 11 12 13 14 15 + 11 0.560406D-01 + 12 -0.942612D-01 0.401805D+00 + 13 -0.414792D-03 -0.310447D-02 0.143351D+00 + 14 0.361858D-02 0.115734D-01 0.150847D+00 0.231672D+00 + 15 -0.297563D-01 -0.203096D-01 0.886839D-01 0.153513D+00 0.176769D+00 + 16 -0.130293D-02 0.366045D-03 -0.550221D-02 -0.285609D-02 0.492368D-02 + 17 -0.817445D-03 -0.266270D-03 -0.522403D-04 0.236729D-02 0.126282D-02 + 18 0.360593D-02 -0.117148D-02 0.147424D-02 0.388507D-03 0.288105D-03 + 19 -0.348307D-03 0.333431D-02 -0.928392D-03 -0.141595D-03 0.234252D-03 + 20 0.129153D-02 -0.150242D-02 -0.529966D-05 -0.608817D-04 -0.391347D-03 + 21 0.917904D-03 -0.103320D-02 -0.472723D-03 0.412657D-03 -0.826676D-03 + 22 0.325227D-03 0.604679D-03 -0.387802D-03 -0.475192D-04 -0.481747D-03 + 23 -0.436841D-03 0.465111D-05 0.303452D-03 0.108110D-03 -0.677228D-03 + 24 -0.196823D-03 -0.853389D-03 0.420335D-04 -0.829766D-03 0.813678D-04 + 16 17 18 19 20 + 16 0.121394D+00 + 17 0.110752D+00 0.397931D+00 + 18 0.297147D-01 0.946823D-01 0.538175D-01 + 19 0.560373D-04 -0.123692D-02 0.120370D-02 0.357954D-01 + 20 0.111578D-02 -0.102618D-02 0.337690D-02 -0.139185D-01 0.781747D-01 + 21 -0.548747D-03 0.149076D-03 -0.112956D-02 -0.310967D-01 -0.753745D-01 + 22 -0.170107D-02 0.323047D-02 -0.602794D-03 -0.337959D-02 0.184938D-02 + 23 0.579024D-02 -0.202272D-02 0.465657D-03 -0.352045D-02 0.771725D-02 + 24 -0.274122D-02 0.353149D-02 0.876986D-03 -0.552653D-02 -0.339876D-01 + 21 22 23 24 + 21 0.408070D+00 + 22 0.761543D-02 0.368572D-01 + 23 0.890983D-02 0.186405D-01 0.331441D+00 + 24 -0.217353D-01 0.377051D-01 0.180860D+00 0.183493D+00 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Force constants in internal coordinates: + 1 2 3 4 5 + 1 0.357001D+00 + 2 0.136843D-01 0.425982D+00 + 3 0.687734D-02 0.461703D-04 0.455666D+00 + 4 0.283475D-01 0.553997D-02 0.107890D-02 0.357001D+00 + 5 0.525641D-02 -0.319757D-03 -0.172118D-02 0.525641D-02 0.460788D+00 + 6 0.553997D-02 -0.120450D-02 0.247450D-03 0.136843D-01 -0.319759D-03 + 7 0.107890D-02 0.247450D-03 -0.433635D-03 0.687734D-02 -0.172118D-02 + 8 0.406638D-01 0.369060D-02 0.170118D-03 -0.111867D-01 -0.212156D-02 + 9 0.511814D-01 -0.366659D-03 0.527925D-02 0.445853D-02 0.496272D-02 + 10 -0.258797D-01 0.115913D-01 0.978390D-02 0.403899D-03 -0.123540D-02 + 11 0.203197D-01 -0.835568D-02 -0.440344D-02 0.203197D-01 0.326677D-02 + 12 0.289338D-01 0.348505D-02 0.389188D-02 -0.228957D-01 0.270423D-02 + 13 -0.228957D-01 0.121340D-02 -0.795505D-03 0.289338D-01 0.270423D-02 + 14 -0.111867D-01 0.665550D-02 0.219484D-03 0.406638D-01 -0.212156D-02 + 15 0.445853D-02 -0.766651D-03 0.987012D-03 0.511814D-01 0.496272D-02 + 16 0.403898D-03 -0.120219D-02 -0.160836D-03 -0.258797D-01 -0.123540D-02 + 17 0.171411D-01 0.616289D-02 0.759604D-02 0.134253D-01 0.409266D-02 + 18 0.109691D-01 0.744592D-02 0.854712D-02 -0.200916D-01 -0.371781D-02 + 19 -0.899020D-02 -0.102283D-01 -0.806636D-02 0.168863D-01 0.369872D-02 + 20 -0.151622D-01 -0.894525D-02 -0.711528D-02 -0.166306D-01 -0.411175D-02 + 21 -0.134253D-01 -0.766351D-03 -0.129299D-02 -0.171411D-01 -0.409266D-02 + 22 -0.168863D-01 0.132653D-02 -0.716122D-03 0.899020D-02 -0.369872D-02 + 23 0.200916D-01 -0.850868D-03 0.228963D-03 -0.109691D-01 0.371781D-02 + 24 0.166306D-01 0.124202D-02 0.805831D-03 0.151622D-01 0.411175D-02 + 6 7 8 9 10 + 6 0.425982D+00 + 7 0.461706D-04 0.455666D+00 + 8 0.665550D-02 0.219484D-03 0.168133D+00 + 9 -0.766651D-03 0.987011D-03 -0.395455D-01 0.163762D+00 + 10 -0.120219D-02 -0.160836D-03 -0.533496D-01 -0.541130D-01 0.646630D-01 + 11 -0.835567D-02 -0.440344D-02 -0.102168D-01 -0.400940D-02 0.607862D-02 + 12 0.121340D-02 -0.795505D-03 0.173775D-02 0.101093D-01 -0.616530D-02 + 13 0.348505D-02 0.389188D-02 0.410710D-02 -0.613392D-02 0.142773D-02 + 14 0.369060D-02 0.170118D-03 0.240996D-02 0.198626D-02 -0.133088D-02 + 15 -0.366660D-03 0.527925D-02 0.198626D-02 0.268309D-03 -0.306686D-03 + 16 0.115913D-01 0.978390D-02 -0.133088D-02 -0.306686D-03 0.916024D-03 + 17 0.766351D-03 0.129299D-02 0.549709D-02 0.648567D-02 0.672432D-02 + 18 0.850867D-03 -0.228962D-03 0.560414D-02 0.930708D-02 0.559763D-02 + 19 -0.132653D-02 0.716121D-03 -0.577584D-02 -0.865173D-02 -0.552787D-02 + 20 -0.124202D-02 -0.805830D-03 -0.566880D-02 -0.583032D-02 -0.665456D-02 + 21 -0.616289D-02 -0.759604D-02 0.109087D-03 -0.377407D-02 0.145699D-02 + 22 0.102283D-01 0.806636D-02 0.122861D-02 -0.276176D-02 0.157684D-02 + 23 -0.744592D-02 -0.854712D-02 -0.124801D-02 0.197432D-02 -0.142235D-02 + 24 0.894525D-02 0.711528D-02 -0.128486D-03 0.298664D-02 -0.130250D-02 + 11 12 13 14 15 + 11 0.279958D+00 + 12 -0.826925D-01 0.851947D-01 + 13 -0.826925D-01 -0.284200D-01 0.851947D-01 + 14 -0.102168D-01 0.410710D-02 0.173775D-02 0.168133D+00 + 15 -0.400940D-02 -0.613392D-02 0.101093D-01 -0.395455D-01 0.163762D+00 + 16 0.607862D-02 0.142773D-02 -0.616530D-02 -0.533496D-01 -0.541130D-01 + 17 0.766555D-02 -0.129951D-01 0.169395D-01 -0.109087D-03 0.377407D-02 + 18 -0.695396D-02 0.130445D-01 -0.169632D-01 0.124801D-02 -0.197432D-02 + 19 0.900311D-02 -0.129911D-01 0.166389D-01 -0.122861D-02 0.276176D-02 + 20 -0.561640D-02 0.130486D-01 -0.172638D-01 0.128486D-03 -0.298664D-02 + 21 -0.766555D-02 -0.169395D-01 0.129951D-01 -0.549709D-02 -0.648567D-02 + 22 -0.900311D-02 -0.166389D-01 0.129911D-01 0.577584D-02 0.865173D-02 + 23 0.695396D-02 0.169632D-01 -0.130445D-01 -0.560414D-02 -0.930708D-02 + 24 0.561640D-02 0.172638D-01 -0.130486D-01 0.566880D-02 0.583032D-02 + 16 17 18 19 20 + 16 0.646630D-01 + 17 -0.145699D-02 0.188896D-01 + 18 0.142235D-02 0.177160D-02 0.184072D-01 + 19 -0.157684D-02 0.296840D-02 -0.146529D-01 0.189857D-01 + 20 0.130250D-02 -0.141496D-01 0.198274D-02 0.136441D-02 0.174967D-01 + 21 -0.672432D-02 -0.156049D-02 -0.235811D-03 -0.979804D-03 0.344876D-03 + 22 0.552787D-02 -0.979804D-03 0.100892D-02 -0.189224D-02 0.964924D-04 + 23 -0.559763D-02 -0.235811D-03 -0.103958D-02 0.100892D-02 0.205150D-03 + 24 0.665456D-02 0.344876D-03 0.205150D-03 0.964925D-04 -0.432331D-04 + 21 22 23 24 + 21 0.188896D-01 + 22 0.296840D-02 0.189857D-01 + 23 0.177160D-02 -0.146529D-01 0.184072D-01 + 24 -0.141496D-01 0.136441D-02 0.198274D-02 0.174967D-01 + Leave Link 716 at Wed Nov 27 13:31:48 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Red2BG is reusing G-inverse. + Internal Forces: Max 0.000143773 RMS 0.000045960 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 1 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .47066D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.01676 0.02563 0.04457 0.10900 0.14727 + Eigenvalues --- 0.15838 0.20377 0.20847 0.32649 0.37471 + Eigenvalues --- 0.40256 0.42901 0.43560 0.45753 0.45780 + Eigenvalues --- 0.463221000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.71243033D-07 EMin= 1.67576415D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00056700 RMS(Int)= 0.00000014 + Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 + Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000013 + ITry= 1 IFail=0 DXMaxC= 1.52D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.89D-07 for atom 7. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66447 0.00008 0.00000 0.00012 0.00012 2.66459 + R2 1.92496 0.00001 0.00000 0.00000 0.00000 1.92496 + R3 1.91032 -0.00002 0.00000 -0.00006 -0.00006 1.91026 + R4 2.66447 0.00008 0.00000 0.00012 0.00012 2.66459 + R5 1.90535 0.00002 0.00000 0.00004 0.00004 1.90539 + R6 1.92496 0.00001 0.00000 0.00000 0.00000 1.92496 + R7 1.91032 -0.00002 0.00000 -0.00006 -0.00006 1.91026 + A1 1.95141 0.00002 0.00000 0.00019 0.00019 1.95160 + A2 1.89582 0.00006 0.00000 0.00038 0.00038 1.89619 + A3 1.89050 -0.00002 0.00000 0.00006 0.00006 1.89056 + A4 2.04040 0.00014 0.00000 0.00042 0.00042 2.04082 + A5 1.87498 -0.00004 0.00000 -0.00020 -0.00020 1.87478 + A6 1.87498 -0.00004 0.00000 -0.00020 -0.00020 1.87478 + A7 1.95141 0.00002 0.00000 0.00019 0.00019 1.95160 + A8 1.89582 0.00006 0.00000 0.00038 0.00038 1.89619 + A9 1.89050 -0.00002 0.00000 0.00006 0.00006 1.89056 + D1 0.66895 0.00002 0.00000 0.00000 0.00000 0.66895 + D2 -1.43860 0.00001 0.00000 0.00013 0.00013 -1.43847 + D3 -1.41628 -0.00001 0.00000 -0.00044 -0.00044 -1.41672 + D4 2.75936 -0.00002 0.00000 -0.00030 -0.00030 2.75905 + D5 -0.66895 -0.00002 0.00000 0.00000 0.00000 -0.66895 + D6 1.41628 0.00001 0.00000 0.00044 0.00044 1.41672 + D7 1.43860 -0.00001 0.00000 -0.00013 -0.00013 1.43847 + D8 -2.75936 0.00002 0.00000 0.00030 0.00030 -2.75905 + Item Value Threshold Converged? + Maximum Force 0.000140 0.000450 YES + RMS Force 0.000047 0.000300 YES + Maximum Displacement 0.001516 0.001800 YES + RMS Displacement 0.000567 0.001200 YES + Predicted change in Energy=-8.561970D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.41 -DE/DX = 0.0001 ! + ! R2 R(1,4) 1.0186 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0109 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.41 -DE/DX = 0.0001 ! + ! R5 R(2,6) 1.0083 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0186 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0109 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 111.8074 -DE/DX = 0.0 ! + ! A2 A(2,1,5) 108.6224 -DE/DX = 0.0001 ! + ! A3 A(4,1,5) 108.3176 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 116.9064 -DE/DX = 0.0001 ! + ! A5 A(1,2,6) 107.4285 -DE/DX = 0.0 ! + ! A6 A(3,2,6) 107.4285 -DE/DX = 0.0 ! + ! A7 A(2,3,7) 111.8074 -DE/DX = 0.0 ! + ! A8 A(2,3,8) 108.6224 -DE/DX = 0.0001 ! + ! A9 A(7,3,8) 108.3176 -DE/DX = 0.0 ! + ! D1 D(4,1,2,3) 38.3277 -DE/DX = 0.0 ! + ! D2 D(4,1,2,6) -82.4256 -DE/DX = 0.0 ! + ! D3 D(5,1,2,3) -81.1471 -DE/DX = 0.0 ! + ! D4 D(5,1,2,6) 158.0996 -DE/DX = 0.0 ! + ! D5 D(1,2,3,7) -38.3277 -DE/DX = 0.0 ! + ! D6 D(1,2,3,8) 81.1471 -DE/DX = 0.0 ! + ! D7 D(6,2,3,7) 82.4256 -DE/DX = 0.0 ! + ! D8 D(6,2,3,8) -158.0996 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02432887 RMS(Int)= 0.01893103 + Iteration 2 RMS(Cart)= 0.00078947 RMS(Int)= 0.01891363 + Iteration 3 RMS(Cart)= 0.00002237 RMS(Int)= 0.01891363 + Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.01891363 + Iteration 1 RMS(Cart)= 0.01101130 RMS(Int)= 0.00867586 + Iteration 2 RMS(Cart)= 0.00522864 RMS(Int)= 0.00967329 + Iteration 3 RMS(Cart)= 0.00257892 RMS(Int)= 0.01074769 + Iteration 4 RMS(Cart)= 0.00130373 RMS(Int)= 0.01138027 + Iteration 5 RMS(Cart)= 0.00066805 RMS(Int)= 0.01171903 + Iteration 6 RMS(Cart)= 0.00034467 RMS(Int)= 0.01189593 + Iteration 7 RMS(Cart)= 0.00017842 RMS(Int)= 0.01198759 + Iteration 8 RMS(Cart)= 0.00009251 RMS(Int)= 0.01203499 + Iteration 9 RMS(Cart)= 0.00004800 RMS(Int)= 0.01205949 + Iteration 10 RMS(Cart)= 0.00002491 RMS(Int)= 0.01207217 + Iteration 11 RMS(Cart)= 0.00001293 RMS(Int)= 0.01207873 + Iteration 12 RMS(Cart)= 0.00000671 RMS(Int)= 0.01208213 + Iteration 13 RMS(Cart)= 0.00000349 RMS(Int)= 0.01208389 + Iteration 14 RMS(Cart)= 0.00000181 RMS(Int)= 0.01208481 + Iteration 15 RMS(Cart)= 0.00000094 RMS(Int)= 0.01208528 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:31:48 2024, MaxMem= 24159191040 cpu: 1.0 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.289700 0.176472 0.015579 + 2 7 0 0.008859 0.355644 -0.503952 + 3 7 0 0.998555 -0.572513 -0.120202 + 4 1 0 -1.299020 -0.008472 1.017695 + 5 1 0 -1.768462 -0.555837 -0.490769 + 6 1 0 0.294781 1.290252 -0.255889 + 7 1 0 0.900180 -0.843883 0.856755 + 8 1 0 0.894188 -1.403616 -0.686132 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.410060 0.000000 + 3 N 2.411540 1.410049 0.000000 + 4 H 1.019082 2.039249 2.625224 0.000000 + 5 H 1.010879 1.997459 2.791770 1.671959 0.000000 + 6 H 1.955705 1.008354 1.995896 2.418451 2.778522 + 7 H 2.558178 2.021099 1.018707 2.358028 3.003405 + 8 H 2.785398 1.977876 1.010891 3.107992 2.801179 + 6 7 8 + 6 H 0.000000 + 7 H 2.481737 0.000000 + 8 H 2.793084 1.641291 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Omega: Change in point group or standard orientation. + + Old FWG=CS [SG(H1N1),X(H4N2)] + New FWG=C01 [X(H5N3)] + RotChk: IX=0 Diff= 2.01D+00 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.201398 -0.162497 0.014849 + 2 7 0 0.004513 0.556283 -0.117078 + 3 7 0 1.210064 -0.159299 0.034012 + 4 1 0 -1.214861 -0.778138 0.826843 + 5 1 0 -1.392317 -0.679254 -0.832729 + 6 1 0 -0.034705 1.314171 0.546883 + 7 1 0 1.141071 -0.859914 0.770315 + 8 1 0 1.408562 -0.638273 -0.833792 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.5355322 9.9832158 8.9470993 + Leave Link 202 at Wed Nov 27 13:31:48 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6569158063 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020060189 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6549097873 Hartrees. + Leave Link 301 at Wed Nov 27 13:31:48 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.61D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:31:48 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:31:48 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.704970 0.077520 -0.700605 0.078483 Ang= 90.35 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.273463933006 + Leave Link 401 at Wed Nov 27 13:31:48 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258235. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.207416470852 + DIIS: error= 2.23D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207416470852 IErMin= 1 ErrMin= 2.23D-03 + ErrMax= 2.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-03 BMatP= 1.39D-03 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.23D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.809 Goal= None Shift= 0.000 + GapD= 0.809 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.02D-04 MaxDP=4.94D-03 OVMax= 1.09D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.209011353979 Delta-E= -0.001594883128 Rises=F Damp=F + DIIS: error= 3.44D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.209011353979 IErMin= 2 ErrMin= 3.44D-04 + ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 1.39D-03 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03 + Coeff-Com: -0.136D+00 0.114D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.136D+00 0.114D+01 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=9.71D-05 MaxDP=1.89D-03 DE=-1.59D-03 OVMax= 3.35D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.209087889749 Delta-E= -0.000076535769 Rises=F Damp=F + DIIS: error= 7.97D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.209087889749 IErMin= 3 ErrMin= 7.97D-05 + ErrMax= 7.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 3.43D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.201D-01 0.806D-01 0.940D+00 + Coeff: -0.201D-01 0.806D-01 0.940D+00 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=4.47D-04 DE=-7.65D-05 OVMax= 7.69D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.209090641350 Delta-E= -0.000002751602 Rises=F Damp=F + DIIS: error= 7.38D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.209090641350 IErMin= 4 ErrMin= 7.38D-05 + ErrMax= 7.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 2.25D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.116D-01-0.137D+00 0.431D+00 0.695D+00 + Coeff: 0.116D-01-0.137D+00 0.431D+00 0.695D+00 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=9.90D-06 MaxDP=1.49D-04 DE=-2.75D-06 OVMax= 3.20D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.209108880658 Delta-E= -0.000018239308 Rises=F Damp=F + DIIS: error= 1.87D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.209108880658 IErMin= 1 ErrMin= 1.87D-05 + ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-08 BMatP= 8.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=9.90D-06 MaxDP=1.49D-04 DE=-1.82D-05 OVMax= 1.00D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -167.209108925335 Delta-E= -0.000000044677 Rises=F Damp=F + DIIS: error= 1.37D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.209108925335 IErMin= 2 ErrMin= 1.37D-05 + ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 8.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.293D+00 0.707D+00 + Coeff: 0.293D+00 0.707D+00 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=1.14D-06 MaxDP=1.88D-05 DE=-4.47D-08 OVMax= 4.69D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.209108940429 Delta-E= -0.000000015093 Rises=F Damp=F + DIIS: error= 6.88D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.209108940429 IErMin= 3 ErrMin= 6.88D-06 + ErrMax= 6.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-09 BMatP= 2.40D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.387D-01 0.321D+00 0.718D+00 + Coeff: -0.387D-01 0.321D+00 0.718D+00 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=5.39D-07 MaxDP=1.07D-05 DE=-1.51D-08 OVMax= 2.23D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.209108945635 Delta-E= -0.000000005206 Rises=F Damp=F + DIIS: error= 4.63D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.209108945635 IErMin= 4 ErrMin= 4.63D-07 + ErrMax= 4.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-11 BMatP= 6.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.710D-02-0.148D-01 0.520D-02 0.102D+01 + Coeff: -0.710D-02-0.148D-01 0.520D-02 0.102D+01 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=2.27D-07 MaxDP=5.65D-06 DE=-5.21D-09 OVMax= 8.84D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.209108945811 Delta-E= -0.000000000176 Rises=F Damp=F + DIIS: error= 2.20D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.209108945811 IErMin= 5 ErrMin= 2.20D-07 + ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 5.03D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.482D-02-0.488D-01-0.103D+00 0.171D+00 0.976D+00 + Coeff: 0.482D-02-0.488D-01-0.103D+00 0.171D+00 0.976D+00 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=2.58D-06 DE=-1.76D-10 OVMax= 4.16D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.209108945838 Delta-E= -0.000000000027 Rises=F Damp=F + DIIS: error= 1.20D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.209108945838 IErMin= 6 ErrMin= 1.20D-07 + ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 1.05D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.235D-02-0.177D-01-0.404D-01-0.103D-01 0.368D+00 0.698D+00 + Coeff: 0.235D-02-0.177D-01-0.404D-01-0.103D-01 0.368D+00 0.698D+00 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=1.84D-08 MaxDP=4.40D-07 DE=-2.71D-11 OVMax= 8.55D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -167.209108945841 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.89D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.209108945841 IErMin= 7 ErrMin= 1.89D-08 + ErrMax= 1.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-14 BMatP= 1.41D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.263D-03 0.340D-02 0.654D-02-0.179D-01-0.689D-01 0.674D-01 + Coeff-Com: 0.101D+01 + Coeff: -0.263D-03 0.340D-02 0.654D-02-0.179D-01-0.689D-01 0.674D-01 + Coeff: 0.101D+01 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=6.69D-09 MaxDP=1.19D-07 DE=-2.50D-12 OVMax= 3.13D-07 + + SCF Done: E(RwB97XD) = -167.209108946 A.U. after 11 cycles + NFock= 11 Conv=0.67D-08 -V/T= 2.0045 + KE= 1.664577992863D+02 PE=-5.604717090662D+02 EE= 1.421498910466D+02 + Leave Link 502 at Wed Nov 27 13:31:50 2024, MaxMem= 24159191040 cpu: 35.4 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:31:51 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:31:51 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:31:52 2024, MaxMem= 24159191040 cpu: 15.7 + (Enter /usr/local/g09/l716.exe) + Dipole =-5.12902259D-02-8.90973079D-01 2.69906954D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001259800 0.003659847 -0.000285362 + 2 7 -0.007161677 -0.002209431 -0.002273397 + 3 7 -0.000891613 0.003205835 0.002685306 + 4 1 0.000519095 -0.003016593 -0.002580410 + 5 1 0.001805432 -0.000030252 0.002075469 + 6 1 0.004259033 -0.002529745 0.000890158 + 7 1 0.000238587 0.000417149 0.000103104 + 8 1 -0.000028657 0.000503190 -0.000614867 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007161677 RMS 0.002453625 + Leave Link 716 at Wed Nov 27 13:31:52 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004650750 RMS 0.002099659 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 2 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .17544D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.01662 0.02542 0.04452 0.10985 0.14702 + Eigenvalues --- 0.15821 0.20375 0.20849 0.32617 0.37467 + Eigenvalues --- 0.40230 0.42900 0.43554 0.45751 0.45778 + Eigenvalues --- 0.463201000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-5.79328944D-04 EMin= 1.66209443D-02 + Linear search not attempted -- first point. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.950 + Iteration 1 RMS(Cart)= 0.02081254 RMS(Int)= 0.00050655 + Iteration 2 RMS(Cart)= 0.00044749 RMS(Int)= 0.00014569 + Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014569 + Iteration 1 RMS(Cart)= 0.00002719 RMS(Int)= 0.00001992 + Iteration 2 RMS(Cart)= 0.00001062 RMS(Int)= 0.00002213 + Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00002405 + Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00002497 + Iteration 5 RMS(Cart)= 0.00000091 RMS(Int)= 0.00002538 + ITry= 1 IFail=0 DXMaxC= 4.60D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66463 -0.00367 0.00000 -0.00734 -0.00734 2.65729 + R2 1.92579 -0.00199 0.00000 -0.00169 -0.00169 1.92410 + R3 1.91029 -0.00187 0.00000 -0.00209 -0.00209 1.90820 + R4 2.66461 -0.00260 0.00000 0.00096 0.00096 2.66556 + R5 1.90551 -0.00092 0.00000 -0.00089 -0.00089 1.90463 + R6 1.92508 -0.00004 0.00000 -0.00021 -0.00021 1.92487 + R7 1.91031 -0.00007 0.00000 -0.00032 -0.00032 1.90998 + A1 1.97555 -0.00132 0.00000 -0.01023 -0.01045 1.96511 + A2 1.92160 -0.00132 0.00000 -0.01204 -0.01227 1.90934 + A3 1.93559 -0.00137 0.00000 -0.02116 -0.02157 1.91402 + A4 2.05158 -0.00141 0.00000 -0.00691 -0.00700 2.04458 + A5 1.86321 0.00386 0.00000 0.01904 0.01878 1.88199 + A6 1.92211 -0.00465 0.00000 -0.03430 -0.03429 1.88782 + A7 1.94826 0.00017 0.00000 0.00188 0.00185 1.95011 + A8 1.89268 -0.00067 0.00000 0.00165 0.00162 1.89430 + A9 1.88379 0.00063 0.00000 0.00699 0.00693 1.89072 + D1 0.80857 -0.00454 0.00000 0.00000 0.00000 0.80857 + D2 -1.35946 -0.00054 0.00000 0.03494 0.03519 -1.32428 + D3 -1.36881 -0.00073 0.00000 0.04480 0.04452 -1.32429 + D4 2.74634 0.00327 0.00000 0.07975 0.07971 2.82605 + D5 -0.66895 -0.00029 0.00000 0.00000 0.00000 -0.66895 + D6 1.40407 0.00017 0.00000 0.01078 0.01071 1.41478 + D7 1.46926 -0.00006 0.00000 -0.00857 -0.00837 1.46088 + D8 -2.74091 0.00039 0.00000 0.00221 0.00233 -2.73857 + Item Value Threshold Converged? + Maximum Force 0.003670 0.000450 NO + RMS Force 0.001754 0.000300 NO + Maximum Displacement 0.045960 0.001800 NO + RMS Displacement 0.020824 0.001200 NO + Predicted change in Energy=-2.925407D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:31:52 2024, MaxMem= 24159191040 cpu: 0.7 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.294144 0.181700 0.008859 + 2 7 0 0.000217 0.362565 -0.510040 + 3 7 0 0.985430 -0.569021 -0.121239 + 4 1 0 -1.291914 -0.002398 1.010266 + 5 1 0 -1.746270 -0.580159 -0.475700 + 6 1 0 0.314274 1.282125 -0.242438 + 7 1 0 0.884204 -0.839493 0.855562 + 8 1 0 0.887584 -1.397272 -0.692187 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.406179 0.000000 + 3 N 2.403531 1.410554 0.000000 + 4 H 1.018190 2.028332 2.605313 0.000000 + 5 H 1.009774 1.984974 2.754623 1.657812 0.000000 + 6 H 1.964966 1.007885 1.972786 2.408133 2.787176 + 7 H 2.550478 2.022683 1.018598 2.336697 2.959545 + 8 H 2.782904 1.979299 1.010720 3.097456 2.766176 + 6 7 8 + 6 H 0.000000 + 7 H 2.455950 0.000000 + 8 H 2.776711 1.645192 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 8.81D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.200005 -0.160252 0.013530 + 2 7 0 0.000639 0.559027 -0.122225 + 3 7 0 1.203424 -0.160731 0.035637 + 4 1 0 -1.202235 -0.766903 0.831259 + 5 1 0 -1.357091 -0.710661 -0.818346 + 6 1 0 -0.009272 1.306492 0.553815 + 7 1 0 1.132076 -0.856768 0.775895 + 8 1 0 1.408112 -0.638461 -0.831215 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.3609990 10.0653371 9.0078044 + Leave Link 202 at Wed Nov 27 13:31:52 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.8258136614 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020136041 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.8238000573 Hartrees. + Leave Link 301 at Wed Nov 27 13:31:52 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3688. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.56D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:31:52 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:31:52 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999995 0.003264 0.000315 -0.000065 Ang= 0.38 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.272900746371 + Leave Link 401 at Wed Nov 27 13:31:52 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258277. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.209067486750 + DIIS: error= 1.14D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.209067486750 IErMin= 1 ErrMin= 1.14D-03 + ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-04 BMatP= 2.89D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.801 Goal= None Shift= 0.000 + GapD= 0.801 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.52D-04 MaxDP=2.63D-03 OVMax= 5.08D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.209381971364 Delta-E= -0.000314484613 Rises=F Damp=F + DIIS: error= 1.73D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.209381971364 IErMin= 2 ErrMin= 1.73D-04 + ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-06 BMatP= 2.89D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 + Coeff-Com: -0.116D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.115D+00 0.112D+01 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=4.29D-05 MaxDP=7.92D-04 DE=-3.14D-04 OVMax= 1.67D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.209397144863 Delta-E= -0.000015173499 Rises=F Damp=F + DIIS: error= 7.58D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.209397144863 IErMin= 3 ErrMin= 7.58D-05 + ErrMax= 7.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-07 BMatP= 6.93D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.279D-01 0.131D+00 0.897D+00 + Coeff: -0.279D-01 0.131D+00 0.897D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=2.39D-04 DE=-1.52D-05 OVMax= 3.66D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.209397927640 Delta-E= -0.000000782777 Rises=F Damp=F + DIIS: error= 2.91D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.209397927640 IErMin= 4 ErrMin= 2.91D-05 + ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 5.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.423D-02-0.839D-01 0.291D+00 0.789D+00 + Coeff: 0.423D-02-0.839D-01 0.291D+00 0.789D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=5.17D-06 MaxDP=1.05D-04 DE=-7.83D-07 OVMax= 1.81D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.209419158495 Delta-E= -0.000021230855 Rises=F Damp=F + DIIS: error= 2.06D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.209419158495 IErMin= 1 ErrMin= 2.06D-05 + ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-08 BMatP= 7.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=5.17D-06 MaxDP=1.05D-04 DE=-2.12D-05 OVMax= 7.20D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.209419195826 Delta-E= -0.000000037331 Rises=F Damp=F + DIIS: error= 1.14D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.209419195826 IErMin= 2 ErrMin= 1.14D-05 + ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 7.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.273D+00 0.727D+00 + Coeff: 0.273D+00 0.727D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=1.02D-06 MaxDP=2.25D-05 DE=-3.73D-08 OVMax= 4.22D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.209419207821 Delta-E= -0.000000011995 Rises=F Damp=F + DIIS: error= 6.07D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.209419207821 IErMin= 3 ErrMin= 6.07D-06 + ErrMax= 6.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-09 BMatP= 1.93D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.351D-01 0.332D+00 0.703D+00 + Coeff: -0.351D-01 0.332D+00 0.703D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=4.29D-07 MaxDP=7.98D-06 DE=-1.20D-08 OVMax= 1.58D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.209419212083 Delta-E= -0.000000004263 Rises=F Damp=F + DIIS: error= 6.75D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.209419212083 IErMin= 4 ErrMin= 6.75D-07 + ErrMax= 6.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-11 BMatP= 5.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D-01 0.587D-01 0.143D+00 0.812D+00 + Coeff: -0.138D-01 0.587D-01 0.143D+00 0.812D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=1.44D-07 MaxDP=2.58D-06 DE=-4.26D-09 OVMax= 5.70D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.209419212196 Delta-E= -0.000000000113 Rises=F Damp=F + DIIS: error= 2.31D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.209419212196 IErMin= 5 ErrMin= 2.31D-07 + ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 6.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.336D-02-0.458D-01-0.996D-01 0.207D+00 0.935D+00 + Coeff: 0.336D-02-0.458D-01-0.996D-01 0.207D+00 0.935D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=1.03D-07 MaxDP=1.72D-06 DE=-1.13D-10 OVMax= 4.14D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.209419212226 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 1.09D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.209419212226 IErMin= 6 ErrMin= 1.09D-07 + ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 1.43D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.261D-02-0.213D-01-0.491D-01-0.355D-01 0.294D+00 0.809D+00 + Coeff: 0.261D-02-0.213D-01-0.491D-01-0.355D-01 0.294D+00 0.809D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=2.99D-08 MaxDP=5.15D-07 DE=-3.01D-11 OVMax= 1.31D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.209419212232 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.59D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.209419212232 IErMin= 7 ErrMin= 1.59D-08 + ErrMax= 1.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-14 BMatP= 1.59D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.194D-03-0.347D-03-0.135D-02-0.159D-01-0.119D-01 0.104D+00 + Coeff-Com: 0.926D+00 + Coeff: 0.194D-03-0.347D-03-0.135D-02-0.159D-01-0.119D-01 0.104D+00 + Coeff: 0.926D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=6.24D-09 MaxDP=9.23D-08 DE=-5.83D-12 OVMax= 2.84D-07 + + SCF Done: E(RwB97XD) = -167.209419212 A.U. after 11 cycles + NFock= 11 Conv=0.62D-08 -V/T= 2.0044 + KE= 1.664813231117D+02 PE=-5.608105629669D+02 EE= 1.422960205856D+02 + Leave Link 502 at Wed Nov 27 13:31:54 2024, MaxMem= 24159191040 cpu: 35.4 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3688. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:31:54 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:31:54 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:31:55 2024, MaxMem= 24159191040 cpu: 15.7 + (Enter /usr/local/g09/l716.exe) + Dipole =-2.34924292D-02-9.01154156D-01 2.88472948D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000259696 0.003771468 0.001056700 + 2 7 -0.000869934 -0.002301110 -0.002381782 + 3 7 0.000301796 0.001307818 0.001503482 + 4 1 0.000282662 -0.002382625 -0.000568475 + 5 1 0.000322119 -0.000144771 0.000232901 + 6 1 0.000262165 -0.000243659 0.000212662 + 7 1 -0.000031313 -0.000063454 -0.000012033 + 8 1 -0.000007798 0.000056333 -0.000043456 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003771468 RMS 0.001252286 + Leave Link 716 at Wed Nov 27 13:31:55 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002575380 RMS 0.000719870 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 2 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .17065D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -3.10D-04 DEPred=-2.93D-04 R= 1.06D+00 + TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4090D-02 3.3113D-01 + Trust test= 1.06D+00 RLast= 1.10D-01 DXMaxT set to 8.41D-02 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.01581 0.02438 0.04450 0.11359 0.14664 + Eigenvalues --- 0.15857 0.20376 0.20862 0.32645 0.37478 + Eigenvalues --- 0.40179 0.42908 0.43567 0.45756 0.45759 + Eigenvalues --- 0.463121000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-5.40001669D-06 EMin= 1.58105612D-02 + Quartic linear search produced a step of 0.13702. + Iteration 1 RMS(Cart)= 0.00501085 RMS(Int)= 0.00004592 + Iteration 2 RMS(Cart)= 0.00002920 RMS(Int)= 0.00003191 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003191 + Iteration 1 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000435 + Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000482 + Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000519 + ITry= 1 IFail=0 DXMaxC= 1.22D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.65729 -0.00021 -0.00101 0.00240 0.00140 2.65869 + R2 1.92410 -0.00013 -0.00023 0.00059 0.00036 1.92446 + R3 1.90820 -0.00015 -0.00029 0.00046 0.00018 1.90837 + R4 2.66556 -0.00028 0.00013 -0.00030 -0.00017 2.66539 + R5 1.90463 -0.00008 -0.00012 0.00015 0.00003 1.90466 + R6 1.92487 0.00001 -0.00003 0.00007 0.00004 1.92491 + R7 1.90998 -0.00002 -0.00004 -0.00006 -0.00011 1.90988 + A1 1.96511 -0.00064 -0.00143 -0.00269 -0.00418 1.96093 + A2 1.90934 -0.00071 -0.00168 -0.00276 -0.00450 1.90484 + A3 1.91402 -0.00076 -0.00296 -0.00236 -0.00542 1.90860 + A4 2.04458 -0.00035 -0.00096 -0.00061 -0.00159 2.04299 + A5 1.88199 0.00024 0.00257 -0.00309 -0.00057 1.88142 + A6 1.88782 -0.00100 -0.00470 0.00096 -0.00375 1.88407 + A7 1.95011 0.00003 0.00025 0.00052 0.00077 1.95088 + A8 1.89430 -0.00009 0.00022 -0.00002 0.00020 1.89449 + A9 1.89072 0.00001 0.00095 0.00000 0.00094 1.89166 + D1 0.80857 -0.00258 0.00000 0.00000 0.00000 0.80857 + D2 -1.32428 -0.00120 0.00482 0.00166 0.00652 -1.31776 + D3 -1.32429 -0.00066 0.00610 0.00681 0.01285 -1.31144 + D4 2.82605 0.00072 0.01092 0.00846 0.01937 2.84541 + D5 -0.66895 0.00044 0.00000 0.00000 0.00000 -0.66895 + D6 1.41478 0.00041 0.00147 0.00030 0.00176 1.41654 + D7 1.46088 -0.00031 -0.00115 -0.00376 -0.00488 1.45600 + D8 -2.73857 -0.00033 0.00032 -0.00346 -0.00312 -2.74169 + Item Value Threshold Converged? + Maximum Force 0.000427 0.000450 YES + RMS Force 0.000171 0.000300 YES + Maximum Displacement 0.012154 0.001800 NO + RMS Displacement 0.005017 0.001200 NO + Predicted change in Energy=-7.649222D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:31:55 2024, MaxMem= 24159191040 cpu: 0.6 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.295611 0.183795 0.006919 + 2 7 0 -0.000326 0.364193 -0.511843 + 3 7 0 0.982756 -0.568899 -0.121590 + 4 1 0 -1.289529 -0.000136 1.008535 + 5 1 0 -1.739838 -0.586298 -0.472090 + 6 1 0 0.316020 1.281311 -0.238557 + 7 1 0 0.880492 -0.839383 0.855122 + 8 1 0 0.885417 -1.396536 -0.693413 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.406919 0.000000 + 3 N 2.402919 1.410463 0.000000 + 4 H 1.018381 2.026408 2.600760 0.000000 + 5 H 1.009867 1.982654 2.745118 1.654875 0.000000 + 6 H 1.965237 1.007902 1.970151 2.403151 2.787303 + 7 H 2.549856 2.023124 1.018619 2.331709 2.948164 + 8 H 2.782948 1.979311 1.010663 3.094665 2.756344 + 6 7 8 + 6 H 0.000000 + 7 H 2.451960 0.000000 + 8 H 2.775243 1.645723 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.91D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.200550 -0.159935 0.012982 + 2 7 0 0.000499 0.559959 -0.123604 + 3 7 0 1.202256 -0.160905 0.036207 + 4 1 0 -1.198903 -0.764055 0.832822 + 5 1 0 -1.347140 -0.719508 -0.814799 + 6 1 0 -0.007712 1.304602 0.555591 + 7 1 0 1.130337 -0.855893 0.777426 + 8 1 0 1.407985 -0.638984 -0.830139 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.2927542 10.0768141 9.0148035 + Leave Link 202 at Wed Nov 27 13:31:55 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.8356901523 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020161965 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.8336739558 Hartrees. + Leave Link 301 at Wed Nov 27 13:31:55 2024, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3688. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.56D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:31:56 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:31:56 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000924 0.000200 -0.000141 Ang= 0.11 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:31:56 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258277. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.209404351013 + DIIS: error= 2.42D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.209404351013 IErMin= 1 ErrMin= 2.42D-04 + ErrMax= 2.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 1.94D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.801 Goal= None Shift= 0.000 + RMSDP=3.85D-05 MaxDP=6.20D-04 OVMax= 1.52D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -167.209425676573 Delta-E= -0.000021325560 Rises=F Damp=F + DIIS: error= 4.96D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.209425676573 IErMin= 2 ErrMin= 4.96D-05 + ErrMax= 4.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-07 BMatP= 1.94D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D+00 0.112D+01 + Coeff: -0.119D+00 0.112D+01 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=1.18D-05 MaxDP=2.35D-04 DE=-2.13D-05 OVMax= 5.01D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -167.209426678098 Delta-E= -0.000001001525 Rises=F Damp=F + DIIS: error= 2.43D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.209426678098 IErMin= 3 ErrMin= 2.43D-05 + ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 5.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.555D-01 0.390D+00 0.665D+00 + Coeff: -0.555D-01 0.390D+00 0.665D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=2.84D-06 MaxDP=6.53D-05 DE=-1.00D-06 OVMax= 1.23D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -167.209426785240 Delta-E= -0.000000107142 Rises=F Damp=F + DIIS: error= 1.07D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.209426785240 IErMin= 4 ErrMin= 1.07D-05 + ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 1.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.703D-02-0.115D+00 0.229D+00 0.880D+00 + Coeff: 0.703D-02-0.115D+00 0.229D+00 0.880D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=1.97D-06 MaxDP=3.71D-05 DE=-1.07D-07 OVMax= 7.12D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.209426809479 Delta-E= -0.000000024239 Rises=F Damp=F + DIIS: error= 1.73D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.209426809479 IErMin= 5 ErrMin= 1.73D-06 + ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-10 BMatP= 1.98D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.488D-02-0.492D-01 0.170D-01 0.204D+00 0.823D+00 + Coeff: 0.488D-02-0.492D-01 0.170D-01 0.204D+00 0.823D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=5.05D-07 MaxDP=8.34D-06 DE=-2.42D-08 OVMax= 1.86D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.209426810539 Delta-E= -0.000000001059 Rises=F Damp=F + DIIS: error= 5.61D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.209426810539 IErMin= 6 ErrMin= 5.61D-07 + ErrMax= 5.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-11 BMatP= 6.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.172D-03 0.628D-03-0.116D-01-0.305D-01 0.134D+00 0.907D+00 + Coeff: 0.172D-03 0.628D-03-0.116D-01-0.305D-01 0.134D+00 0.907D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=1.98D-07 MaxDP=3.84D-06 DE=-1.06D-09 OVMax= 7.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.209426810671 Delta-E= -0.000000000133 Rises=F Damp=F + DIIS: error= 3.43D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.209426810671 IErMin= 7 ErrMin= 3.43D-07 + ErrMax= 3.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 5.77D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.749D-03 0.836D-02-0.739D-02-0.479D-01-0.851D-01 0.343D+00 + Coeff-Com: 0.790D+00 + Coeff: -0.749D-03 0.836D-02-0.739D-02-0.479D-01-0.851D-01 0.343D+00 + Coeff: 0.790D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=8.23D-08 MaxDP=1.73D-06 DE=-1.33D-10 OVMax= 3.21D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -167.209426810693 Delta-E= -0.000000000022 Rises=F Damp=F + DIIS: error= 3.52D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.209426810693 IErMin= 8 ErrMin= 3.52D-08 + ErrMax= 3.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-13 BMatP= 1.48D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.412D-05-0.157D-03 0.121D-02 0.259D-02-0.736D-02-0.668D-01 + Coeff-Com: -0.253D-01 0.110D+01 + Coeff: -0.412D-05-0.157D-03 0.121D-02 0.259D-02-0.736D-02-0.668D-01 + Coeff: -0.253D-01 0.110D+01 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=2.26D-08 MaxDP=4.06D-07 DE=-2.16D-11 OVMax= 9.13D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -167.209426810695 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.15D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -167.209426810695 IErMin= 9 ErrMin= 1.15D-08 + ErrMax= 1.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-14 BMatP= 2.90D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.360D-04-0.440D-03 0.537D-03 0.274D-02 0.360D-02-0.284D-01 + Coeff-Com: -0.471D-01 0.159D+00 0.910D+00 + Coeff: 0.360D-04-0.440D-03 0.537D-03 0.274D-02 0.360D-02-0.284D-01 + Coeff: -0.471D-01 0.159D+00 0.910D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=4.20D-09 MaxDP=6.22D-08 DE=-1.59D-12 OVMax= 1.81D-07 + + SCF Done: E(RwB97XD) = -167.209426811 A.U. after 9 cycles + NFock= 9 Conv=0.42D-08 -V/T= 2.0044 + KE= 1.664833933146D+02 PE=-5.608278645534D+02 EE= 1.423013704723D+02 + Leave Link 502 at Wed Nov 27 13:31:58 2024, MaxMem= 24159191040 cpu: 35.9 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3688. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:31:58 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:31:58 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:31:59 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-1.50921104D-02-9.04431336D-01 2.94006861D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000029672 0.003335380 0.001209097 + 2 7 -0.000519537 -0.002119005 -0.002175336 + 3 7 0.000503300 0.001093346 0.001391242 + 4 1 0.000147587 -0.002204395 -0.000395189 + 5 1 0.000003227 -0.000021416 -0.000005381 + 6 1 -0.000027583 0.000022088 0.000009281 + 7 1 -0.000080963 -0.000101338 -0.000034771 + 8 1 0.000003641 -0.000004660 0.000001058 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003335380 RMS 0.001127705 + Leave Link 716 at Wed Nov 27 13:31:59 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002250491 RMS 0.000614589 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 2 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16144D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -7.60D-06 DEPred=-7.65D-06 R= 9.93D-01 + TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 1.4142D-01 7.9756D-02 + Trust test= 9.93D-01 RLast= 2.66D-02 DXMaxT set to 8.41D-02 + ITU= 1 1 0 + Eigenvalues --- 0.01572 0.02431 0.04444 0.11560 0.14655 + Eigenvalues --- 0.15836 0.20377 0.20886 0.32652 0.37479 + Eigenvalues --- 0.40299 0.42915 0.43639 0.45757 0.45874 + Eigenvalues --- 0.463521000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-3.01294107D-07. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 7.60D-06 SmlDif= 1.00D-05 + RMS Error= 0.4961105045D-04 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 1.02544 -0.02544 + Iteration 1 RMS(Cart)= 0.00021943 RMS(Int)= 0.00000036 + Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000035 + Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000019 + ITry= 1 IFail=0 DXMaxC= 5.30D-04 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.65869 0.00004 0.00004 0.00023 0.00027 2.65896 + R2 1.92446 0.00001 0.00001 0.00004 0.00005 1.92451 + R3 1.90837 0.00002 0.00000 0.00006 0.00006 1.90843 + R4 2.66539 0.00002 0.00000 0.00000 0.00000 2.66538 + R5 1.90466 0.00001 0.00000 0.00003 0.00003 1.90469 + R6 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 + R7 1.90988 0.00000 0.00000 0.00000 0.00000 1.90988 + A1 1.96093 -0.00038 -0.00011 -0.00012 -0.00022 1.96071 + A2 1.90484 -0.00041 -0.00011 -0.00012 -0.00023 1.90461 + A3 1.90860 -0.00072 -0.00014 -0.00010 -0.00024 1.90836 + A4 2.04299 -0.00024 -0.00004 -0.00005 -0.00009 2.04291 + A5 1.88142 0.00001 -0.00001 -0.00027 -0.00028 1.88114 + A6 1.88407 -0.00070 -0.00010 0.00026 0.00016 1.88424 + A7 1.95088 -0.00002 0.00002 0.00001 0.00003 1.95091 + A8 1.89449 -0.00001 0.00000 0.00002 0.00003 1.89452 + A9 1.89166 -0.00005 0.00002 0.00000 0.00002 1.89169 + D1 0.80857 -0.00225 0.00000 0.00000 0.00000 0.80857 + D2 -1.31776 -0.00118 0.00017 -0.00010 0.00007 -1.31769 + D3 -1.31144 -0.00081 0.00033 0.00029 0.00061 -1.31083 + D4 2.84541 0.00027 0.00049 0.00019 0.00068 2.84609 + D5 -0.66895 0.00045 0.00000 0.00000 0.00000 -0.66894 + D6 1.41654 0.00037 0.00004 0.00002 0.00006 1.41661 + D7 1.45600 -0.00025 -0.00012 -0.00017 -0.00030 1.45571 + D8 -2.74169 -0.00034 -0.00008 -0.00016 -0.00023 -2.74193 + Item Value Threshold Converged? + Maximum Force 0.000045 0.000450 YES + RMS Force 0.000016 0.000300 YES + Maximum Displacement 0.000530 0.001800 YES + RMS Displacement 0.000220 0.001200 YES + Predicted change in Energy=-2.893117D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4069 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.0184 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0099 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4105 -DE/DX = 0.0 ! + ! R5 R(2,6) 1.0079 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0186 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0107 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 112.353 -DE/DX = -0.0004 ! + ! A2 A(2,1,5) 109.1392 -DE/DX = -0.0004 ! + ! A3 A(4,1,5) 109.3549 -DE/DX = -0.0007 ! + ! A4 A(1,2,3) 117.0549 -DE/DX = -0.0002 ! + ! A5 A(1,2,6) 107.7977 -DE/DX = 0.0 ! + ! A6 A(3,2,6) 107.9495 -DE/DX = -0.0007 ! + ! A7 A(2,3,7) 111.777 -DE/DX = 0.0 ! + ! A8 A(2,3,8) 108.5464 -DE/DX = 0.0 ! + ! A9 A(7,3,8) 108.3844 -DE/DX = 0.0 ! + ! D1 D(4,1,2,3) 46.3278 -DE/DX = -0.0023 ! + ! D2 D(4,1,2,6) -75.5019 -DE/DX = -0.0012 ! + ! D3 D(5,1,2,3) -75.1401 -DE/DX = -0.0008 ! + ! D4 D(5,1,2,6) 163.0302 -DE/DX = 0.0003 ! + ! D5 D(1,2,3,7) -38.3278 -DE/DX = 0.0005 ! + ! D6 D(1,2,3,8) 81.1618 -DE/DX = 0.0004 ! + ! D7 D(6,2,3,7) 83.4229 -DE/DX = -0.0003 ! + ! D8 D(6,2,3,8) -157.0875 -DE/DX = -0.0003 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02470287 RMS(Int)= 0.01884705 + Iteration 2 RMS(Cart)= 0.00077131 RMS(Int)= 0.01882923 + Iteration 3 RMS(Cart)= 0.00002112 RMS(Int)= 0.01882923 + Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.01882923 + Iteration 1 RMS(Cart)= 0.01100437 RMS(Int)= 0.00857919 + Iteration 2 RMS(Cart)= 0.00516598 RMS(Int)= 0.00956416 + Iteration 3 RMS(Cart)= 0.00252934 RMS(Int)= 0.01062071 + Iteration 4 RMS(Cart)= 0.00127282 RMS(Int)= 0.01124100 + Iteration 5 RMS(Cart)= 0.00065023 RMS(Int)= 0.01157253 + Iteration 6 RMS(Cart)= 0.00033472 RMS(Int)= 0.01174540 + Iteration 7 RMS(Cart)= 0.00017295 RMS(Int)= 0.01183485 + Iteration 8 RMS(Cart)= 0.00008952 RMS(Int)= 0.01188105 + Iteration 9 RMS(Cart)= 0.00004638 RMS(Int)= 0.01190491 + Iteration 10 RMS(Cart)= 0.00002404 RMS(Int)= 0.01191724 + Iteration 11 RMS(Cart)= 0.00001246 RMS(Int)= 0.01192361 + Iteration 12 RMS(Cart)= 0.00000646 RMS(Int)= 0.01192691 + Iteration 13 RMS(Cart)= 0.00000335 RMS(Int)= 0.01192862 + Iteration 14 RMS(Cart)= 0.00000174 RMS(Int)= 0.01192950 + Iteration 15 RMS(Cart)= 0.00000090 RMS(Int)= 0.01192996 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:31:59 2024, MaxMem= 24159191040 cpu: 0.7 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.290015 0.166379 0.002167 + 2 7 0 0.012732 0.360476 -0.492855 + 3 7 0 0.999514 -0.577749 -0.124849 + 4 1 0 -1.334344 0.079243 1.016311 + 5 1 0 -1.733357 -0.613748 -0.461273 + 6 1 0 0.293721 1.292412 -0.230987 + 7 1 0 0.888751 -0.878360 0.842142 + 8 1 0 0.902380 -1.390606 -0.717573 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.407079 0.000000 + 3 N 2.410768 1.410472 0.000000 + 4 H 1.018844 2.042373 2.679697 0.000000 + 5 H 1.009914 1.999734 2.753735 1.680090 0.000000 + 6 H 1.957174 1.007985 2.001726 2.382882 2.792045 + 7 H 2.558136 2.020976 1.018679 2.426827 2.940130 + 8 H 2.783671 1.976932 1.010690 3.189003 2.759765 + 6 7 8 + 6 H 0.000000 + 7 H 2.493575 0.000000 + 8 H 2.793888 1.641735 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 5.98D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.199544 -0.163875 0.002809 + 2 7 0 0.004747 0.551626 -0.129899 + 3 7 0 1.210858 -0.158538 0.044444 + 4 1 0 -1.282313 -0.666942 0.884918 + 5 1 0 -1.340339 -0.772311 -0.790860 + 6 1 0 -0.042566 1.332420 0.505833 + 7 1 0 1.136104 -0.846259 0.792214 + 8 1 0 1.416683 -0.651398 -0.813587 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.5796409 9.9762310 8.9529571 + Leave Link 202 at Wed Nov 27 13:31:59 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6757087746 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020157494 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6736930253 Hartrees. + Leave Link 301 at Wed Nov 27 13:31:59 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3687. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.64D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:31:59 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:31:59 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999843 0.017401 0.003322 0.000117 Ang= 2.03 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.272633169734 + Leave Link 401 at Wed Nov 27 13:31:59 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258277. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.206605852972 + DIIS: error= 2.06D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.206605852972 IErMin= 1 ErrMin= 2.06D-03 + ErrMax= 2.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-03 BMatP= 1.39D-03 + IDIUse=3 WtCom= 9.79D-01 WtEn= 2.06D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.801 Goal= None Shift= 0.000 + GapD= 0.801 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.99D-04 MaxDP=5.18D-03 OVMax= 1.10D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.208191085311 Delta-E= -0.001585232339 Rises=F Damp=F + DIIS: error= 3.81D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.208191085311 IErMin= 2 ErrMin= 3.81D-04 + ErrMax= 3.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 1.39D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.81D-03 + Coeff-Com: -0.134D+00 0.113D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.133D+00 0.113D+01 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=9.52D-05 MaxDP=1.96D-03 DE=-1.59D-03 OVMax= 3.38D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.208266661570 Delta-E= -0.000075576259 Rises=F Damp=F + DIIS: error= 9.76D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.208266661570 IErMin= 3 ErrMin= 9.76D-05 + ErrMax= 9.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-06 BMatP= 3.47D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.355D-01 0.210D+00 0.826D+00 + Coeff: -0.355D-01 0.210D+00 0.826D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=2.17D-05 MaxDP=4.38D-04 DE=-7.56D-05 OVMax= 7.84D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.208270196874 Delta-E= -0.000003535304 Rises=F Damp=F + DIIS: error= 7.23D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.208270196874 IErMin= 4 ErrMin= 7.23D-05 + ErrMax= 7.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 3.54D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D-01-0.139D+00 0.353D+00 0.774D+00 + Coeff: 0.115D-01-0.139D+00 0.353D+00 0.774D+00 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=1.21D-05 MaxDP=1.91D-04 DE=-3.54D-06 OVMax= 3.84D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.208271429200 Delta-E= -0.000001232326 Rises=F Damp=F + DIIS: error= 1.17D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.208271429200 IErMin= 5 ErrMin= 1.17D-05 + ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-08 BMatP= 1.21D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.423D-02-0.438D-01 0.662D-01 0.219D+00 0.755D+00 + Coeff: 0.423D-02-0.438D-01 0.662D-01 0.219D+00 0.755D+00 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=2.62D-06 MaxDP=5.10D-05 DE=-1.23D-06 OVMax= 9.05D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.208291640529 Delta-E= -0.000020211329 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.208291640529 IErMin= 1 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-08 BMatP= 5.33D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=2.62D-06 MaxDP=5.10D-05 DE=-2.02D-05 OVMax= 4.77D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.208291672121 Delta-E= -0.000000031592 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.208291672121 IErMin= 2 ErrMin= 5.24D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 5.33D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.972D-01 0.903D+00 + Coeff: 0.972D-01 0.903D+00 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=7.08D-07 MaxDP=1.28D-05 DE=-3.16D-08 OVMax= 2.77D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.208291674148 Delta-E= -0.000000002027 Rises=F Damp=F + DIIS: error= 4.72D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.208291674148 IErMin= 3 ErrMin= 4.72D-06 + ErrMax= 4.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-09 BMatP= 4.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.368D-01 0.450D+00 0.586D+00 + Coeff: -0.368D-01 0.450D+00 0.586D+00 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=3.04D-07 MaxDP=6.57D-06 DE=-2.03D-09 OVMax= 1.10D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.208291676736 Delta-E= -0.000000002588 Rises=F Damp=F + DIIS: error= 2.90D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.208291676736 IErMin= 4 ErrMin= 2.90D-07 + ErrMax= 2.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-11 BMatP= 3.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.987D-02 0.664D-01 0.111D+00 0.832D+00 + Coeff: -0.987D-02 0.664D-01 0.111D+00 0.832D+00 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=1.07D-07 MaxDP=2.50D-06 DE=-2.59D-09 OVMax= 4.01D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.208291676796 Delta-E= -0.000000000061 Rises=F Damp=F + DIIS: error= 1.93D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.208291676796 IErMin= 5 ErrMin= 1.93D-07 + ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-12 BMatP= 3.49D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.427D-02-0.741D-01-0.888D-01 0.287D+00 0.872D+00 + Coeff: 0.427D-02-0.741D-01-0.888D-01 0.287D+00 0.872D+00 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=7.65D-08 MaxDP=1.86D-06 DE=-6.07D-11 OVMax= 3.10D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.208291676819 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 4.00D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.208291676819 IErMin= 6 ErrMin= 4.00D-08 + ErrMax= 4.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-13 BMatP= 9.73D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.170D-02-0.181D-01-0.250D-01-0.451D-01 0.169D+00 0.918D+00 + Coeff: 0.170D-02-0.181D-01-0.250D-01-0.451D-01 0.169D+00 0.918D+00 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=2.22D-08 MaxDP=5.31D-07 DE=-2.30D-11 OVMax= 9.05D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -167.208291676821 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.28D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.208291676821 IErMin= 7 ErrMin= 1.28D-08 + ErrMax= 1.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-14 BMatP= 5.74D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.183D-03 0.371D-02 0.437D-02-0.246D-01-0.453D-01 0.455D-01 + Coeff-Com: 0.102D+01 + Coeff: -0.183D-03 0.371D-02 0.437D-02-0.246D-01-0.453D-01 0.455D-01 + Coeff: 0.102D+01 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=5.25D-09 MaxDP=1.15D-07 DE=-1.31D-12 OVMax= 2.51D-07 + + SCF Done: E(RwB97XD) = -167.208291677 A.U. after 12 cycles + NFock= 12 Conv=0.52D-08 -V/T= 2.0045 + KE= 1.664590493126D+02 PE=-5.605168046386D+02 EE= 1.421757706238D+02 + Leave Link 502 at Wed Nov 27 13:32:02 2024, MaxMem= 24159191040 cpu: 37.2 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3687. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:32:02 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:32:02 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:32:03 2024, MaxMem= 24159191040 cpu: 15.7 + (Enter /usr/local/g09/l716.exe) + Dipole =-7.03883418D-02-8.69869439D-01 3.42038982D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000548495 0.006499579 0.000812259 + 2 7 -0.006977936 -0.004114921 -0.004649130 + 3 7 -0.000518108 0.004127061 0.004214767 + 4 1 0.001027112 -0.005323786 -0.002592972 + 5 1 0.001556855 0.000380148 0.001909995 + 6 1 0.004165164 -0.002444890 0.000796654 + 7 1 0.000202591 0.000347722 0.000133233 + 8 1 -0.000004172 0.000529086 -0.000624807 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006977936 RMS 0.003113528 + Leave Link 716 at Wed Nov 27 13:32:03 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006751807 RMS 0.002441341 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 3 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16755D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.01559 0.02416 0.04439 0.11640 0.14622 + Eigenvalues --- 0.15811 0.20374 0.20889 0.32608 0.37463 + Eigenvalues --- 0.40277 0.42914 0.43634 0.45757 0.45871 + Eigenvalues --- 0.463501000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-5.02838337D-04 EMin= 1.55897030D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02112014 RMS(Int)= 0.00053279 + Iteration 2 RMS(Cart)= 0.00046774 RMS(Int)= 0.00016270 + Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016270 + Iteration 1 RMS(Cart)= 0.00003133 RMS(Int)= 0.00002268 + Iteration 2 RMS(Cart)= 0.00001220 RMS(Int)= 0.00002519 + Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00002739 + Iteration 4 RMS(Cart)= 0.00000224 RMS(Int)= 0.00002845 + Iteration 5 RMS(Cart)= 0.00000106 RMS(Int)= 0.00002894 + Iteration 6 RMS(Cart)= 0.00000052 RMS(Int)= 0.00002916 + ITry= 1 IFail=0 DXMaxC= 4.38D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.65899 -0.00307 0.00000 -0.00457 -0.00457 2.65442 + R2 1.92534 -0.00217 0.00000 -0.00235 -0.00235 1.92298 + R3 1.90846 -0.00185 0.00000 -0.00219 -0.00219 1.90627 + R4 2.66541 -0.00258 0.00000 0.00030 0.00030 2.66570 + R5 1.90481 -0.00089 0.00000 -0.00078 -0.00078 1.90404 + R6 1.92502 0.00000 0.00000 -0.00021 -0.00021 1.92482 + R7 1.90993 -0.00006 0.00000 -0.00042 -0.00042 1.90951 + A1 1.98479 -0.00163 0.00000 -0.01123 -0.01148 1.97331 + A2 1.93003 -0.00149 0.00000 -0.01258 -0.01284 1.91719 + A3 1.95154 -0.00186 0.00000 -0.01924 -0.01969 1.93185 + A4 2.05351 -0.00165 0.00000 -0.00794 -0.00804 2.04548 + A5 1.86945 0.00392 0.00000 0.01782 0.01752 1.88696 + A6 1.93071 -0.00527 0.00000 -0.03392 -0.03392 1.89679 + A7 1.94754 0.00018 0.00000 0.00282 0.00279 1.95033 + A8 1.89097 -0.00068 0.00000 0.00194 0.00190 1.89287 + A9 1.88484 0.00062 0.00000 0.00789 0.00781 1.89266 + D1 0.94820 -0.00675 0.00000 0.00000 0.00000 0.94820 + D2 -1.23812 -0.00174 0.00000 0.03655 0.03681 -1.20130 + D3 -1.26432 -0.00171 0.00000 0.04539 0.04509 -1.21923 + D4 2.83255 0.00330 0.00000 0.08194 0.08190 2.91445 + D5 -0.66895 0.00014 0.00000 0.00000 0.00000 -0.66895 + D6 1.40386 0.00058 0.00000 0.01261 0.01253 1.41638 + D7 1.48678 -0.00039 0.00000 -0.01147 -0.01125 1.47553 + D8 -2.72360 0.00005 0.00000 0.00113 0.00128 -2.72233 + Item Value Threshold Converged? + Maximum Force 0.003379 0.000450 NO + RMS Force 0.001675 0.000300 NO + Maximum Displacement 0.043826 0.001800 NO + RMS Displacement 0.021133 0.001200 NO + Predicted change in Energy=-2.551316D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:32:03 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.295256 0.170873 -0.005332 + 2 7 0 0.004681 0.367280 -0.499961 + 3 7 0 0.986013 -0.574454 -0.125792 + 4 1 0 -1.327453 0.085493 1.008168 + 5 1 0 -1.710322 -0.636940 -0.444364 + 6 1 0 0.312489 1.283913 -0.216691 + 7 1 0 0.872231 -0.874146 0.841017 + 8 1 0 0.896998 -1.383972 -0.723961 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.404660 0.000000 + 3 N 2.402958 1.410630 0.000000 + 4 H 1.017599 2.031855 2.659609 0.000000 + 5 H 1.008756 1.988161 2.715808 1.666837 0.000000 + 6 H 1.966819 1.007573 1.978744 2.371898 2.798799 + 7 H 2.550759 2.022870 1.018569 2.405714 2.894487 + 8 H 2.782076 1.978204 1.010470 3.179274 2.726601 + 6 7 8 + 6 H 0.000000 + 7 H 2.467646 0.000000 + 8 H 2.777875 1.646115 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 6.17D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.198588 -0.162211 0.000654 + 2 7 0 0.001572 0.555011 -0.134541 + 3 7 0 1.203942 -0.160243 0.046002 + 4 1 0 -1.269818 -0.656591 0.887234 + 5 1 0 -1.304962 -0.800771 -0.772984 + 6 1 0 -0.017646 1.323499 0.516812 + 7 1 0 1.126799 -0.844775 0.796300 + 8 1 0 1.417144 -0.649261 -0.812168 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.3681759 10.0571308 9.0099825 + Leave Link 202 at Wed Nov 27 13:32:03 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.8284685365 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020255893 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.8264429472 Hartrees. + Leave Link 301 at Wed Nov 27 13:32:03 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3687. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.60D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:32:03 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:32:03 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999997 0.002372 0.000362 -0.000033 Ang= 0.27 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.272177527497 + Leave Link 401 at Wed Nov 27 13:32:03 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258291. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.208202132374 + DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.208202132374 IErMin= 1 ErrMin= 1.11D-03 + ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-04 BMatP= 3.05D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.795 Goal= None Shift= 0.000 + GapD= 0.795 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.56D-04 MaxDP=2.71D-03 OVMax= 5.50D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.208536356299 Delta-E= -0.000334223925 Rises=F Damp=F + DIIS: error= 1.92D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.208536356299 IErMin= 2 ErrMin= 1.92D-04 + ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-06 BMatP= 3.05D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 + Coeff-Com: -0.118D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.118D+00 0.112D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=4.49D-05 MaxDP=8.41D-04 DE=-3.34D-04 OVMax= 1.83D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.208552650145 Delta-E= -0.000016293846 Rises=F Damp=F + DIIS: error= 7.01D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.208552650145 IErMin= 3 ErrMin= 7.01D-05 + ErrMax= 7.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-07 BMatP= 7.35D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.227D-01 0.820D-01 0.941D+00 + Coeff: -0.227D-01 0.820D-01 0.941D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=1.23D-05 MaxDP=2.59D-04 DE=-1.63D-05 OVMax= 4.09D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.208553454223 Delta-E= -0.000000804078 Rises=F Damp=F + DIIS: error= 2.52D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.208553454223 IErMin= 4 ErrMin= 2.52D-05 + ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-08 BMatP= 4.83D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.568D-02-0.867D-01 0.237D+00 0.844D+00 + Coeff: 0.568D-02-0.867D-01 0.237D+00 0.844D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=5.12D-06 MaxDP=9.14D-05 DE=-8.04D-07 OVMax= 1.83D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.208571885950 Delta-E= -0.000018431727 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.208571885950 IErMin= 1 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-08 BMatP= 7.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=5.12D-06 MaxDP=9.14D-05 DE=-1.84D-05 OVMax= 7.07D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.208571924923 Delta-E= -0.000000038973 Rises=F Damp=F + DIIS: error= 1.03D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.208571924923 IErMin= 2 ErrMin= 1.03D-05 + ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 7.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.239D+00 0.761D+00 + Coeff: 0.239D+00 0.761D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=1.02D-06 MaxDP=2.35D-05 DE=-3.90D-08 OVMax= 3.73D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.208571934393 Delta-E= -0.000000009470 Rises=F Damp=F + DIIS: error= 5.86D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.208571934393 IErMin= 3 ErrMin= 5.86D-06 + ErrMax= 5.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-09 BMatP= 1.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.357D-01 0.336D+00 0.700D+00 + Coeff: -0.357D-01 0.336D+00 0.700D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=4.14D-07 MaxDP=8.87D-06 DE=-9.47D-09 OVMax= 1.57D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.208571937943 Delta-E= -0.000000003550 Rises=F Damp=F + DIIS: error= 7.15D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.208571937943 IErMin= 4 ErrMin= 7.15D-07 + ErrMax= 7.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-11 BMatP= 4.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D-01 0.754D-01 0.182D+00 0.758D+00 + Coeff: -0.153D-01 0.754D-01 0.182D+00 0.758D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=1.31D-07 MaxDP=2.50D-06 DE=-3.55D-09 OVMax= 5.57D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.208571938054 Delta-E= -0.000000000111 Rises=F Damp=F + DIIS: error= 2.34D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.208571938054 IErMin= 5 ErrMin= 2.34D-07 + ErrMax= 2.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 7.28D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.375D-02-0.545D-01-0.112D+00 0.221D+00 0.942D+00 + Coeff: 0.375D-02-0.545D-01-0.112D+00 0.221D+00 0.942D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=1.12D-07 MaxDP=1.97D-06 DE=-1.11D-10 OVMax= 4.91D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.208571938093 Delta-E= -0.000000000039 Rises=F Damp=F + DIIS: error= 7.98D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.208571938093 IErMin= 6 ErrMin= 7.98D-08 + ErrMax= 7.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-13 BMatP= 1.62D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.230D-02-0.183D-01-0.418D-01-0.342D-01 0.199D+00 0.893D+00 + Coeff: 0.230D-02-0.183D-01-0.418D-01-0.342D-01 0.199D+00 0.893D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=3.02D-08 MaxDP=5.41D-07 DE=-3.93D-11 OVMax= 1.40D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.208571938094 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.32D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.208571938094 IErMin= 7 ErrMin= 1.32D-08 + ErrMax= 1.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-14 BMatP= 9.77D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.160D-03 0.272D-02 0.533D-02-0.121D-01-0.466D-01 0.283D-02 + Coeff-Com: 0.105D+01 + Coeff: -0.160D-03 0.272D-02 0.533D-02-0.121D-01-0.466D-01 0.283D-02 + Coeff: 0.105D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=7.22D-09 MaxDP=1.14D-07 DE=-1.02D-12 OVMax= 3.40D-07 + + SCF Done: E(RwB97XD) = -167.208571938 A.U. after 11 cycles + NFock= 11 Conv=0.72D-08 -V/T= 2.0044 + KE= 1.664815726685D+02 PE=-5.608234091256D+02 EE= 1.423068215718D+02 + Leave Link 502 at Wed Nov 27 13:32:06 2024, MaxMem= 24159191040 cpu: 35.6 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3687. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:32:06 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:32:06 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:32:07 2024, MaxMem= 24159191040 cpu: 15.7 + (Enter /usr/local/g09/l716.exe) + Dipole =-4.06901733D-02-8.79770641D-01 3.62480423D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000581132 0.007156053 0.001745000 + 2 7 -0.001269784 -0.004340657 -0.004566294 + 3 7 0.000814322 0.002328425 0.003028076 + 4 1 0.000651250 -0.004731136 -0.000475637 + 5 1 0.000231993 -0.000085463 0.000198452 + 6 1 0.000252547 -0.000249555 0.000160355 + 7 1 -0.000091593 -0.000128616 -0.000047700 + 8 1 -0.000007604 0.000050950 -0.000042253 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007156053 RMS 0.002367034 + Leave Link 716 at Wed Nov 27 13:32:07 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004930854 RMS 0.001344034 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 3 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .13338D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -2.80D-04 DEPred=-2.55D-04 R= 1.10D+00 + TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 1.4142D-01 3.3797D-01 + Trust test= 1.10D+00 RLast= 1.13D-01 DXMaxT set to 1.41D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.01468 0.02351 0.04443 0.11586 0.14600 + Eigenvalues --- 0.15843 0.20376 0.20884 0.32646 0.37434 + Eigenvalues --- 0.40233 0.42924 0.43631 0.45758 0.45820 + Eigenvalues --- 0.463071000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-3.12063085D-06 EMin= 1.46807287D-02 + Quartic linear search produced a step of 0.12053. + Iteration 1 RMS(Cart)= 0.00421052 RMS(Int)= 0.00003691 + Iteration 2 RMS(Cart)= 0.00002119 RMS(Int)= 0.00002809 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002809 + Iteration 1 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000376 + Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000417 + Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000449 + ITry= 1 IFail=0 DXMaxC= 1.02D-02 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.65442 -0.00009 -0.00055 0.00197 0.00141 2.65584 + R2 1.92298 -0.00010 -0.00028 0.00057 0.00029 1.92327 + R3 1.90627 -0.00011 -0.00026 0.00041 0.00014 1.90642 + R4 2.66570 -0.00023 0.00004 -0.00014 -0.00010 2.66560 + R5 1.90404 -0.00011 -0.00009 0.00005 -0.00005 1.90399 + R6 1.92482 0.00000 -0.00003 0.00004 0.00002 1.92483 + R7 1.90951 -0.00002 -0.00005 -0.00004 -0.00009 1.90942 + A1 1.97331 -0.00096 -0.00138 -0.00188 -0.00331 1.97000 + A2 1.91719 -0.00104 -0.00155 -0.00209 -0.00369 1.91350 + A3 1.93185 -0.00145 -0.00237 -0.00192 -0.00438 1.92747 + A4 2.04548 -0.00051 -0.00097 -0.00032 -0.00131 2.04417 + A5 1.88696 0.00030 0.00211 -0.00232 -0.00025 1.88671 + A6 1.89679 -0.00176 -0.00409 0.00048 -0.00362 1.89317 + A7 1.95033 0.00001 0.00034 0.00034 0.00067 1.95100 + A8 1.89287 -0.00010 0.00023 -0.00007 0.00016 1.89302 + A9 1.89266 -0.00002 0.00094 -0.00003 0.00090 1.89356 + D1 0.94820 -0.00493 0.00000 0.00000 0.00000 0.94820 + D2 -1.20130 -0.00244 0.00444 0.00152 0.00599 -1.19531 + D3 -1.21923 -0.00155 0.00543 0.00546 0.01084 -1.20839 + D4 2.91445 0.00094 0.00987 0.00698 0.01683 2.93128 + D5 -0.66895 0.00086 0.00000 0.00000 0.00000 -0.66895 + D6 1.41638 0.00077 0.00151 0.00012 0.00162 1.41801 + D7 1.47553 -0.00058 -0.00136 -0.00295 -0.00428 1.47125 + D8 -2.72233 -0.00067 0.00015 -0.00283 -0.00266 -2.72499 + Item Value Threshold Converged? + Maximum Force 0.000338 0.000450 YES + RMS Force 0.000133 0.000300 YES + Maximum Displacement 0.010166 0.001800 NO + RMS Displacement 0.004215 0.001200 NO + Predicted change in Energy=-5.201919D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:32:07 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.296649 0.172435 -0.007174 + 2 7 0 0.004213 0.368601 -0.501594 + 3 7 0 0.983849 -0.574298 -0.126126 + 4 1 0 -1.325896 0.087421 1.006598 + 5 1 0 -1.704943 -0.641787 -0.440859 + 6 1 0 0.314112 1.282922 -0.213267 + 7 1 0 0.869167 -0.873993 0.840585 + 8 1 0 0.895529 -1.383254 -0.725079 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.405408 0.000000 + 3 N 2.402588 1.410575 0.000000 + 4 H 1.017751 2.030492 2.656287 0.000000 + 5 H 1.008833 1.986400 2.707990 1.664498 0.000000 + 6 H 1.967283 1.007548 1.976210 2.367893 2.798728 + 7 H 2.550385 2.023272 1.018577 2.402120 2.884797 + 8 H 2.782301 1.978228 1.010423 3.177472 2.719009 + 6 7 8 + 6 H 0.000000 + 7 H 2.463934 0.000000 + 8 H 2.776417 1.646617 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.91D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.199128 -0.161990 0.000018 + 2 7 0 0.001510 0.555825 -0.135561 + 3 7 0 1.203011 -0.160412 0.046430 + 4 1 0 -1.267504 -0.654393 0.888095 + 5 1 0 -1.296876 -0.807488 -0.769086 + 6 1 0 -0.015940 1.321542 0.519058 + 7 1 0 1.125372 -0.844327 0.797251 + 8 1 0 1.417195 -0.649290 -0.811521 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.3128023 10.0654766 9.0145780 + Leave Link 202 at Wed Nov 27 13:32:07 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.8333878962 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020280861 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.8313598101 Hartrees. + Leave Link 301 at Wed Nov 27 13:32:07 2024, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3687. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.59D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:32:07 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:32:07 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000593 0.000158 -0.000095 Ang= 0.07 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:32:07 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258291. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.208560571604 + DIIS: error= 2.09D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.208560571604 IErMin= 1 ErrMin= 2.09D-04 + ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 1.42D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.796 Goal= None Shift= 0.000 + RMSDP=3.29D-05 MaxDP=5.23D-04 OVMax= 1.34D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -167.208576331342 Delta-E= -0.000015759737 Rises=F Damp=F + DIIS: error= 4.42D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.208576331342 IErMin= 2 ErrMin= 4.42D-05 + ErrMax= 4.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-07 BMatP= 1.42D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D+00 0.112D+01 + Coeff: -0.119D+00 0.112D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=1.02D-05 MaxDP=2.01D-04 DE=-1.58D-05 OVMax= 4.47D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -167.208577076746 Delta-E= -0.000000745404 Rises=F Damp=F + DIIS: error= 2.37D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.208577076746 IErMin= 3 ErrMin= 2.37D-05 + ErrMax= 2.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-08 BMatP= 3.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.571D-01 0.402D+00 0.656D+00 + Coeff: -0.571D-01 0.402D+00 0.656D+00 + Gap= 0.413 Goal= None Shift= 0.000 + RMSDP=2.49D-06 MaxDP=5.79D-05 DE=-7.45D-07 OVMax= 1.08D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -167.208577161680 Delta-E= -0.000000084934 Rises=F Damp=F + DIIS: error= 8.90D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.208577161680 IErMin= 4 ErrMin= 8.90D-06 + ErrMax= 8.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 9.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.743D-02-0.118D+00 0.216D+00 0.895D+00 + Coeff: 0.743D-02-0.118D+00 0.216D+00 0.895D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=1.73D-06 MaxDP=3.46D-05 DE=-8.49D-08 OVMax= 6.55D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.208577179823 Delta-E= -0.000000018143 Rises=F Damp=F + DIIS: error= 1.34D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.208577179823 IErMin= 5 ErrMin= 1.34D-06 + ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-10 BMatP= 1.44D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.486D-02-0.492D-01 0.163D-01 0.207D+00 0.821D+00 + Coeff: 0.486D-02-0.492D-01 0.163D-01 0.207D+00 0.821D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=4.37D-07 MaxDP=7.32D-06 DE=-1.81D-08 OVMax= 1.68D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.208577180608 Delta-E= -0.000000000785 Rises=F Damp=F + DIIS: error= 5.12D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.208577180608 IErMin= 6 ErrMin= 5.12D-07 + ErrMax= 5.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-11 BMatP= 4.68D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.288D-03-0.446D-03-0.116D-01-0.276D-01 0.167D+00 0.872D+00 + Coeff: 0.288D-03-0.446D-03-0.116D-01-0.276D-01 0.167D+00 0.872D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=1.73D-07 MaxDP=3.40D-06 DE=-7.85D-10 OVMax= 6.70D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.208577180715 Delta-E= -0.000000000107 Rises=F Damp=F + DIIS: error= 3.02D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.208577180715 IErMin= 7 ErrMin= 3.02D-07 + ErrMax= 3.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 5.04D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.762D-03 0.847D-02-0.706D-02-0.486D-01-0.854D-01 0.303D+00 + Coeff-Com: 0.830D+00 + Coeff: -0.762D-03 0.847D-02-0.706D-02-0.486D-01-0.854D-01 0.303D+00 + Coeff: 0.830D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=7.98D-08 MaxDP=1.67D-06 DE=-1.07D-10 OVMax= 3.24D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -167.208577180733 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 2.68D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.208577180733 IErMin= 8 ErrMin= 2.68D-08 + ErrMax= 2.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-13 BMatP= 1.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D-05-0.230D-03 0.133D-02 0.317D-02-0.738D-02-0.660D-01 + Coeff-Com: -0.393D-01 0.111D+01 + Coeff: 0.222D-05-0.230D-03 0.133D-02 0.317D-02-0.738D-02-0.660D-01 + Coeff: -0.393D-01 0.111D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=2.08D-08 MaxDP=3.70D-07 DE=-1.74D-11 OVMax= 8.71D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -167.208577180733 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.81D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -167.208577180733 IErMin= 9 ErrMin= 7.81D-09 + ErrMax= 7.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-14 BMatP= 2.21D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.365D-04-0.431D-03 0.420D-03 0.252D-02 0.408D-02-0.205D-01 + Coeff-Com: -0.474D-01 0.745D-01 0.987D+00 + Coeff: 0.365D-04-0.431D-03 0.420D-03 0.252D-02 0.408D-02-0.205D-01 + Coeff: -0.474D-01 0.745D-01 0.987D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=3.98D-09 MaxDP=5.78D-08 DE=-1.99D-13 OVMax= 1.81D-07 + + SCF Done: E(RwB97XD) = -167.208577181 A.U. after 9 cycles + NFock= 9 Conv=0.40D-08 -V/T= 2.0044 + KE= 1.664831418881D+02 PE=-5.608311911869D+02 EE= 1.423081123080D+02 + Leave Link 502 at Wed Nov 27 13:32:09 2024, MaxMem= 24159191040 cpu: 36.3 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3687. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:32:09 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:32:10 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:32:11 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-3.36152231D-02-8.82556605D-01 3.67576214D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000379671 0.006889213 0.001878171 + 2 7 -0.000981775 -0.004255700 -0.004385420 + 3 7 0.000953496 0.002132832 0.002915551 + 4 1 0.000559606 -0.004591109 -0.000358415 + 5 1 0.000010836 -0.000028293 0.000003848 + 6 1 -0.000031856 0.000026205 0.000011043 + 7 1 -0.000133406 -0.000167101 -0.000066964 + 8 1 0.000002770 -0.000006047 0.000002187 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006889213 RMS 0.002281914 + Leave Link 716 at Wed Nov 27 13:32:11 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004665994 RMS 0.001268495 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 3 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .18715D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -5.24D-06 DEPred=-5.20D-06 R= 1.01D+00 + TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 2.3784D-01 6.8860D-02 + Trust test= 1.01D+00 RLast= 2.30D-02 DXMaxT set to 1.41D-01 + ITU= 1 1 0 + Eigenvalues --- 0.01432 0.02324 0.04433 0.11938 0.14589 + Eigenvalues --- 0.15826 0.20377 0.20919 0.32657 0.37453 + Eigenvalues --- 0.40354 0.42929 0.43704 0.45759 0.45953 + Eigenvalues --- 0.463991000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-1.24482818D-06. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 5.24D-06 SmlDif= 1.00D-05 + RMS Error= 0.7684843270D-04 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 1.05775 -0.05775 + Iteration 1 RMS(Cart)= 0.00039053 RMS(Int)= 0.00000071 + Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000068 + Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000024 + ITry= 1 IFail=0 DXMaxC= 1.00D-03 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.65584 0.00004 0.00008 0.00026 0.00034 2.65617 + R2 1.92327 0.00001 0.00002 0.00006 0.00007 1.92334 + R3 1.90642 0.00002 0.00001 0.00007 0.00008 1.90650 + R4 2.66560 0.00002 -0.00001 -0.00001 -0.00002 2.66558 + R5 1.90399 0.00002 0.00000 0.00005 0.00004 1.90403 + R6 1.92483 0.00000 0.00000 0.00000 0.00000 1.92483 + R7 1.90942 0.00000 -0.00001 0.00001 0.00000 1.90942 + A1 1.97000 -0.00079 -0.00019 -0.00020 -0.00039 1.96960 + A2 1.91350 -0.00084 -0.00021 -0.00018 -0.00039 1.91311 + A3 1.92747 -0.00143 -0.00025 -0.00021 -0.00046 1.92701 + A4 2.04417 -0.00046 -0.00008 -0.00003 -0.00010 2.04406 + A5 1.88671 0.00007 -0.00001 -0.00032 -0.00034 1.88637 + A6 1.89317 -0.00145 -0.00021 0.00036 0.00015 1.89332 + A7 1.95100 -0.00004 0.00004 0.00002 0.00005 1.95105 + A8 1.89302 -0.00003 0.00001 0.00002 0.00003 1.89305 + A9 1.89356 -0.00008 0.00005 -0.00002 0.00003 1.89359 + D1 0.94820 -0.00467 0.00000 0.00000 0.00000 0.94820 + D2 -1.19531 -0.00245 0.00035 -0.00020 0.00014 -1.19517 + D3 -1.20839 -0.00163 0.00063 0.00054 0.00116 -1.20723 + D4 2.93128 0.00058 0.00097 0.00034 0.00131 2.93259 + D5 -0.66895 0.00089 0.00000 0.00000 0.00000 -0.66894 + D6 1.41801 0.00075 0.00009 0.00000 0.00009 1.41810 + D7 1.47125 -0.00055 -0.00025 -0.00015 -0.00040 1.47085 + D8 -2.72499 -0.00069 -0.00015 -0.00015 -0.00031 -2.72529 + Item Value Threshold Converged? + Maximum Force 0.000043 0.000450 YES + RMS Force 0.000019 0.000300 YES + Maximum Displacement 0.001001 0.001800 YES + RMS Displacement 0.000391 0.001200 YES + Predicted change in Energy=-6.063316D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4054 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.0178 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0088 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4106 -DE/DX = 0.0 ! + ! R5 R(2,6) 1.0075 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0186 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0104 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 112.8725 -DE/DX = -0.0008 ! + ! A2 A(2,1,5) 109.6353 -DE/DX = -0.0008 ! + ! A3 A(4,1,5) 110.4359 -DE/DX = -0.0014 ! + ! A4 A(1,2,3) 117.1221 -DE/DX = -0.0005 ! + ! A5 A(1,2,6) 108.1007 -DE/DX = 0.0001 ! + ! A6 A(3,2,6) 108.4705 -DE/DX = -0.0015 ! + ! A7 A(2,3,7) 111.7841 -DE/DX = 0.0 ! + ! A8 A(2,3,8) 108.4622 -DE/DX = 0.0 ! + ! A9 A(7,3,8) 108.4928 -DE/DX = -0.0001 ! + ! D1 D(4,1,2,3) 54.3278 -DE/DX = -0.0047 ! + ! D2 D(4,1,2,6) -68.4864 -DE/DX = -0.0025 ! + ! D3 D(5,1,2,3) -69.2357 -DE/DX = -0.0016 ! + ! D4 D(5,1,2,6) 167.9502 -DE/DX = 0.0006 ! + ! D5 D(1,2,3,7) -38.3278 -DE/DX = 0.0009 ! + ! D6 D(1,2,3,8) 81.2458 -DE/DX = 0.0007 ! + ! D7 D(6,2,3,7) 84.2962 -DE/DX = -0.0005 ! + ! D8 D(6,2,3,8) -156.1303 -DE/DX = -0.0007 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02503349 RMS(Int)= 0.01875910 + Iteration 2 RMS(Cart)= 0.00075183 RMS(Int)= 0.01874094 + Iteration 3 RMS(Cart)= 0.00001962 RMS(Int)= 0.01874093 + Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.01874093 + Iteration 1 RMS(Cart)= 0.01096986 RMS(Int)= 0.00847700 + Iteration 2 RMS(Cart)= 0.00508894 RMS(Int)= 0.00944890 + Iteration 3 RMS(Cart)= 0.00247231 RMS(Int)= 0.01048641 + Iteration 4 RMS(Cart)= 0.00123791 RMS(Int)= 0.01109337 + Iteration 5 RMS(Cart)= 0.00063020 RMS(Int)= 0.01141693 + Iteration 6 RMS(Cart)= 0.00032352 RMS(Int)= 0.01158527 + Iteration 7 RMS(Cart)= 0.00016676 RMS(Int)= 0.01167221 + Iteration 8 RMS(Cart)= 0.00008613 RMS(Int)= 0.01171703 + Iteration 9 RMS(Cart)= 0.00004453 RMS(Int)= 0.01174013 + Iteration 10 RMS(Cart)= 0.00002303 RMS(Int)= 0.01175204 + Iteration 11 RMS(Cart)= 0.00001191 RMS(Int)= 0.01175819 + Iteration 12 RMS(Cart)= 0.00000616 RMS(Int)= 0.01176137 + Iteration 13 RMS(Cart)= 0.00000319 RMS(Int)= 0.01176301 + Iteration 14 RMS(Cart)= 0.00000165 RMS(Int)= 0.01176386 + Iteration 15 RMS(Cart)= 0.00000085 RMS(Int)= 0.01176430 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:32:11 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.290033 0.155099 -0.008574 + 2 7 0 0.017002 0.364069 -0.481548 + 3 7 0 1.001197 -0.583237 -0.129838 + 4 1 0 -1.373932 0.165613 1.006134 + 5 1 0 -1.699471 -0.667207 -0.425743 + 6 1 0 0.292613 1.293059 -0.205254 + 7 1 0 0.879996 -0.912292 0.826534 + 8 1 0 0.912010 -1.377056 -0.748629 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.405601 0.000000 + 3 N 2.410308 1.410577 0.000000 + 4 H 1.018225 2.046285 2.737234 0.000000 + 5 H 1.008889 2.003228 2.718128 1.688146 0.000000 + 6 H 1.959185 1.007632 2.007054 2.348610 2.803508 + 7 H 2.558467 2.021121 1.018634 2.504860 2.877831 + 8 H 2.782836 1.975826 1.010448 3.268723 2.725430 + 6 7 8 + 6 H 0.000000 + 7 H 2.504631 0.000000 + 8 H 2.794356 1.642610 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 6.42D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.197545 -0.167834 -0.008028 + 2 7 0 0.005356 0.546605 -0.143376 + 3 7 0 1.211907 -0.156632 0.055168 + 4 1 0 -1.354255 -0.549827 0.922727 + 5 1 0 -1.291618 -0.860631 -0.735378 + 6 1 0 -0.050780 1.349104 0.463393 + 7 1 0 1.132549 -0.830144 0.815233 + 8 1 0 1.426076 -0.663482 -0.792322 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.6559793 9.9661481 8.9476041 + Leave Link 202 at Wed Nov 27 13:32:11 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6754660852 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020176745 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6734484107 Hartrees. + Leave Link 301 at Wed Nov 27 13:32:11 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.66D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:32:11 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:32:11 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999813 0.019028 0.003386 -0.000220 Ang= 2.21 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.271353706701 + Leave Link 401 at Wed Nov 27 13:32:11 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258277. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.205205137102 + DIIS: error= 2.14D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.205205137102 IErMin= 1 ErrMin= 2.14D-03 + ErrMax= 2.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-03 BMatP= 1.39D-03 + IDIUse=3 WtCom= 9.79D-01 WtEn= 2.14D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.794 Goal= None Shift= 0.000 + GapD= 0.794 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.98D-04 MaxDP=5.36D-03 OVMax= 1.15D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.206790293289 Delta-E= -0.001585156187 Rises=F Damp=F + DIIS: error= 4.16D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.206790293289 IErMin= 2 ErrMin= 4.16D-04 + ErrMax= 4.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-05 BMatP= 1.39D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.16D-03 + Coeff-Com: -0.130D+00 0.113D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.130D+00 0.113D+01 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=9.50D-05 MaxDP=2.03D-03 DE=-1.59D-03 OVMax= 3.53D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.206865882854 Delta-E= -0.000075589565 Rises=F Damp=F + DIIS: error= 1.25D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.206865882854 IErMin= 3 ErrMin= 1.25D-04 + ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-06 BMatP= 3.57D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 + Coeff-Com: -0.471D-01 0.307D+00 0.740D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.471D-01 0.307D+00 0.740D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=2.17D-05 MaxDP=4.31D-04 DE=-7.56D-05 OVMax= 8.37D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.206870835435 Delta-E= -0.000004952581 Rises=F Damp=F + DIIS: error= 6.97D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.206870835435 IErMin= 4 ErrMin= 6.97D-05 + ErrMax= 6.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 5.41D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-01-0.138D+00 0.271D+00 0.856D+00 + Coeff: 0.113D-01-0.138D+00 0.271D+00 0.856D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=1.42D-05 MaxDP=2.37D-04 DE=-4.95D-06 OVMax= 4.69D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.206872175965 Delta-E= -0.000001340530 Rises=F Damp=F + DIIS: error= 1.41D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.206872175965 IErMin= 5 ErrMin= 1.41D-05 + ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-08 BMatP= 1.18D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.488D-02-0.512D-01 0.572D-01 0.271D+00 0.719D+00 + Coeff: 0.488D-02-0.512D-01 0.572D-01 0.271D+00 0.719D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=2.91D-06 MaxDP=5.31D-05 DE=-1.34D-06 OVMax= 1.02D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.206878320320 Delta-E= -0.000006144355 Rises=F Damp=F + DIIS: error= 1.97D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.206878320320 IErMin= 1 ErrMin= 1.97D-05 + ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-08 BMatP= 5.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=2.91D-06 MaxDP=5.31D-05 DE=-6.14D-06 OVMax= 6.04D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.206878351432 Delta-E= -0.000000031112 Rises=F Damp=F + DIIS: error= 6.12D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.206878351432 IErMin= 2 ErrMin= 6.12D-06 + ErrMax= 6.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-09 BMatP= 5.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.117D+00 0.883D+00 + Coeff: 0.117D+00 0.883D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=7.61D-07 MaxDP=1.37D-05 DE=-3.11D-08 OVMax= 2.93D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.206878354119 Delta-E= -0.000000002686 Rises=F Damp=F + DIIS: error= 4.98D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.206878354119 IErMin= 3 ErrMin= 4.98D-06 + ErrMax= 4.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 5.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.394D-01 0.439D+00 0.600D+00 + Coeff: -0.394D-01 0.439D+00 0.600D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=3.38D-07 MaxDP=6.59D-06 DE=-2.69D-09 OVMax= 1.30D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.206878356951 Delta-E= -0.000000002832 Rises=F Damp=F + DIIS: error= 3.60D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.206878356951 IErMin= 4 ErrMin= 3.60D-07 + ErrMax= 3.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-11 BMatP= 3.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.819D-02 0.378D-01 0.815D-01 0.889D+00 + Coeff: -0.819D-02 0.378D-01 0.815D-01 0.889D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=1.44D-07 MaxDP=3.25D-06 DE=-2.83D-09 OVMax= 6.02D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.206878357047 Delta-E= -0.000000000096 Rises=F Damp=F + DIIS: error= 2.25D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.206878357047 IErMin= 5 ErrMin= 2.25D-07 + ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 4.17D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.673D-02-0.983D-01-0.122D+00 0.355D+00 0.859D+00 + Coeff: 0.673D-02-0.983D-01-0.122D+00 0.355D+00 0.859D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=1.01D-07 MaxDP=2.34D-06 DE=-9.60D-11 OVMax= 4.56D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.206878357077 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 3.35D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.206878357077 IErMin= 6 ErrMin= 3.35D-08 + ErrMax= 3.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-13 BMatP= 1.42D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D-02-0.155D-01-0.220D-01-0.312D-01 0.112D+00 0.955D+00 + Coeff: 0.159D-02-0.155D-01-0.220D-01-0.312D-01 0.112D+00 0.955D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=2.43D-08 MaxDP=5.13D-07 DE=-3.02D-11 OVMax= 1.11D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -167.206878357080 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 9.95D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.206878357080 IErMin= 7 ErrMin= 9.95D-09 + ErrMax= 9.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-14 BMatP= 4.61D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.314D-03 0.489D-02 0.614D-02-0.223D-01-0.453D-01 0.709D-02 + Coeff-Com: 0.105D+01 + Coeff: -0.314D-03 0.489D-02 0.614D-02-0.223D-01-0.453D-01 0.709D-02 + Coeff: 0.105D+01 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=5.75D-09 MaxDP=9.28D-08 DE=-2.79D-12 OVMax= 2.99D-07 + + SCF Done: E(RwB97XD) = -167.206878357 A.U. after 12 cycles + NFock= 12 Conv=0.58D-08 -V/T= 2.0045 + KE= 1.664597635166D+02 PE=-5.605244727457D+02 EE= 1.421843824614D+02 + Leave Link 502 at Wed Nov 27 13:32:13 2024, MaxMem= 24159191040 cpu: 37.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:32:13 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:32:13 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:32:14 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-9.21350996D-02-8.40348889D-01 4.11459332D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000488868 0.009360168 0.001340721 + 2 7 -0.006600195 -0.005900486 -0.007018525 + 3 7 -0.000263230 0.005002324 0.005759339 + 4 1 0.001739137 -0.007645352 -0.002126605 + 5 1 0.001316332 0.000719533 0.001728844 + 6 1 0.004090931 -0.002377428 0.000754502 + 7 1 0.000192928 0.000302205 0.000179210 + 8 1 0.000012965 0.000539037 -0.000617486 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009360168 RMS 0.003929469 + Leave Link 716 at Wed Nov 27 13:32:14 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009011993 RMS 0.002888562 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 4 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16193D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.01420 0.02311 0.04427 0.12018 0.14544 + Eigenvalues --- 0.15793 0.20374 0.20923 0.32601 0.37428 + Eigenvalues --- 0.40333 0.42929 0.43699 0.45758 0.45950 + Eigenvalues --- 0.463971000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-4.57534271D-04 EMin= 1.41951648D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02106368 RMS(Int)= 0.00054330 + Iteration 2 RMS(Cart)= 0.00047488 RMS(Int)= 0.00017254 + Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00017254 + Iteration 1 RMS(Cart)= 0.00003445 RMS(Int)= 0.00002484 + Iteration 2 RMS(Cart)= 0.00001353 RMS(Int)= 0.00002760 + Iteration 3 RMS(Cart)= 0.00000569 RMS(Int)= 0.00003006 + Iteration 4 RMS(Cart)= 0.00000257 RMS(Int)= 0.00003128 + Iteration 5 RMS(Cart)= 0.00000123 RMS(Int)= 0.00003185 + Iteration 6 RMS(Cart)= 0.00000061 RMS(Int)= 0.00003212 + ITry= 1 IFail=0 DXMaxC= 4.36D-02 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.65620 -0.00243 0.00000 -0.00147 -0.00147 2.65473 + R2 1.92417 -0.00234 0.00000 -0.00295 -0.00295 1.92122 + R3 1.90652 -0.00184 0.00000 -0.00221 -0.00221 1.90431 + R4 2.66560 -0.00264 0.00000 -0.00036 -0.00036 2.66525 + R5 1.90415 -0.00087 0.00000 -0.00061 -0.00061 1.90354 + R6 1.92494 0.00005 0.00000 -0.00018 -0.00018 1.92476 + R7 1.90947 -0.00005 0.00000 -0.00043 -0.00043 1.90904 + A1 1.99370 -0.00193 0.00000 -0.01158 -0.01185 1.98185 + A2 1.93843 -0.00167 0.00000 -0.01255 -0.01283 1.92560 + A3 1.96822 -0.00232 0.00000 -0.01725 -0.01771 1.95050 + A4 2.05449 -0.00191 0.00000 -0.00882 -0.00895 2.04554 + A5 1.87459 0.00399 0.00000 0.01613 0.01579 1.89038 + A6 1.93901 -0.00591 0.00000 -0.03327 -0.03329 1.90572 + A7 1.94768 0.00021 0.00000 0.00359 0.00355 1.95122 + A8 1.88948 -0.00068 0.00000 0.00215 0.00210 1.89158 + A9 1.88670 0.00060 0.00000 0.00823 0.00814 1.89485 + D1 1.08782 -0.00901 0.00000 0.00000 0.00000 1.08782 + D2 -1.11501 -0.00296 0.00000 0.03815 0.03842 -1.07659 + D3 -1.16217 -0.00264 0.00000 0.04513 0.04482 -1.11735 + D4 2.91818 0.00341 0.00000 0.08327 0.08324 3.00142 + D5 -0.66895 0.00055 0.00000 0.00000 0.00000 -0.66895 + D6 1.40528 0.00098 0.00000 0.01361 0.01352 1.41880 + D7 1.50211 -0.00076 0.00000 -0.01467 -0.01443 1.48768 + D8 -2.70685 -0.00033 0.00000 -0.00106 -0.00090 -2.70776 + Item Value Threshold Converged? + Maximum Force 0.003387 0.000450 NO + RMS Force 0.001619 0.000300 NO + Maximum Displacement 0.043602 0.001800 NO + RMS Displacement 0.021074 0.001200 NO + Predicted change in Energy=-2.325643D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:32:14 2024, MaxMem= 24159191040 cpu: 0.7 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.295892 0.158702 -0.016713 + 2 7 0 0.009822 0.370706 -0.489679 + 3 7 0 0.987805 -0.580091 -0.130892 + 4 1 0 -1.367783 0.171828 0.997322 + 5 1 0 -1.676397 -0.688783 -0.407198 + 6 1 0 0.310518 1.284208 -0.190065 + 7 1 0 0.863506 -0.908119 0.825336 + 8 1 0 0.907803 -1.370404 -0.755027 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.404824 0.000000 + 3 N 2.402940 1.410388 0.000000 + 4 H 1.016665 2.036792 2.717911 0.000000 + 5 H 1.007718 1.993152 2.680696 1.675880 0.000000 + 6 H 1.969103 1.007309 1.984396 2.337514 2.808500 + 7 H 2.551500 2.023224 1.018540 2.484857 2.831671 + 8 H 2.782003 1.976928 1.010218 3.259984 2.695122 + 6 7 8 + 6 H 0.000000 + 7 H 2.478534 0.000000 + 8 H 2.779010 1.647184 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.08D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.197067 -0.166664 -0.010936 + 2 7 0 0.003073 0.550675 -0.147388 + 3 7 0 1.204912 -0.158684 0.056534 + 4 1 0 -1.342648 -0.541009 0.923024 + 5 1 0 -1.257445 -0.885172 -0.714922 + 6 1 0 -0.026466 1.339007 0.478977 + 7 1 0 1.123028 -0.830580 0.817635 + 8 1 0 1.427104 -0.659541 -0.792179 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.4077030 10.0430315 8.9990359 + Leave Link 202 at Wed Nov 27 13:32:14 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.8054288296 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020292479 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.8033995817 Hartrees. + Leave Link 301 at Wed Nov 27 13:32:14 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.62D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:32:15 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:32:15 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 0.001330 0.000387 0.000064 Ang= 0.16 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.271057705038 + Leave Link 401 at Wed Nov 27 13:32:15 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258291. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.206764068126 + DIIS: error= 1.05D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.206764068126 IErMin= 1 ErrMin= 1.05D-03 + ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-04 BMatP= 3.15D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.05D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.789 Goal= None Shift= 0.000 + GapD= 0.789 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.58D-04 MaxDP=2.68D-03 OVMax= 5.92D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.207111630631 Delta-E= -0.000347562505 Rises=F Damp=F + DIIS: error= 2.06D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207111630631 IErMin= 2 ErrMin= 2.06D-04 + ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-06 BMatP= 3.15D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 + Coeff-Com: -0.120D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.120D+00 0.112D+01 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=4.67D-05 MaxDP=9.13D-04 DE=-3.48D-04 OVMax= 1.97D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.207128828416 Delta-E= -0.000017197784 Rises=F Damp=F + DIIS: error= 5.78D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207128828416 IErMin= 3 ErrMin= 5.78D-05 + ErrMax= 5.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-07 BMatP= 7.70D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.217D-01 0.735D-01 0.948D+00 + Coeff: -0.217D-01 0.735D-01 0.948D+00 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=1.32D-05 MaxDP=2.56D-04 DE=-1.72D-05 OVMax= 4.59D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.207129663996 Delta-E= -0.000000835581 Rises=F Damp=F + DIIS: error= 2.16D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207129663996 IErMin= 4 ErrMin= 2.16D-05 + ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 4.91D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.500D-02-0.847D-01 0.276D+00 0.804D+00 + Coeff: 0.500D-02-0.847D-01 0.276D+00 0.804D+00 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=5.11D-06 MaxDP=1.02D-04 DE=-8.36D-07 OVMax= 1.88D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.207137754661 Delta-E= -0.000008090664 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207137754661 IErMin= 1 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 7.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=5.11D-06 MaxDP=1.02D-04 DE=-8.09D-06 OVMax= 8.25D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.207137789327 Delta-E= -0.000000034666 Rises=F Damp=F + DIIS: error= 1.36D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207137789327 IErMin= 2 ErrMin= 1.36D-05 + ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 7.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.318D+00 0.682D+00 + Coeff: 0.318D+00 0.682D+00 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=1.06D-06 MaxDP=2.10D-05 DE=-3.47D-08 OVMax= 4.34D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.207137805915 Delta-E= -0.000000016588 Rises=F Damp=F + DIIS: error= 6.27D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207137805915 IErMin= 3 ErrMin= 6.27D-06 + ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-09 BMatP= 2.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.369D-01 0.289D+00 0.748D+00 + Coeff: -0.369D-01 0.289D+00 0.748D+00 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=4.76D-07 MaxDP=8.77D-06 DE=-1.66D-08 OVMax= 2.01D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.207137810068 Delta-E= -0.000000004153 Rises=F Damp=F + DIIS: error= 5.27D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207137810068 IErMin= 4 ErrMin= 5.27D-07 + ErrMax= 5.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-11 BMatP= 4.97D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.148D-01 0.505D-01 0.166D+00 0.798D+00 + Coeff: -0.148D-01 0.505D-01 0.166D+00 0.798D+00 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=1.50D-07 MaxDP=2.90D-06 DE=-4.15D-09 OVMax= 6.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.207137810193 Delta-E= -0.000000000125 Rises=F Damp=F + DIIS: error= 2.91D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.207137810193 IErMin= 5 ErrMin= 2.91D-07 + ErrMax= 2.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 6.95D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.406D-02-0.469D-01-0.111D+00 0.199D+00 0.955D+00 + Coeff: 0.406D-02-0.469D-01-0.111D+00 0.199D+00 0.955D+00 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=1.14D-07 MaxDP=2.12D-06 DE=-1.25D-10 OVMax= 5.17D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.207137810231 Delta-E= -0.000000000038 Rises=F Damp=F + DIIS: error= 1.02D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.207137810231 IErMin= 6 ErrMin= 1.02D-07 + ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 1.41D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.273D-02-0.187D-01-0.490D-01-0.409D-01 0.266D+00 0.840D+00 + Coeff: 0.273D-02-0.187D-01-0.490D-01-0.409D-01 0.266D+00 0.840D+00 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=3.12D-08 MaxDP=6.04D-07 DE=-3.76D-11 OVMax= 1.45D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.207137810234 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.91D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.207137810234 IErMin= 7 ErrMin= 1.91D-08 + ErrMax= 1.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-14 BMatP= 1.38D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.162D-03 0.230D-02 0.563D-02-0.119D-01-0.439D-01 0.105D-01 + Coeff-Com: 0.104D+01 + Coeff: -0.162D-03 0.230D-02 0.563D-02-0.119D-01-0.439D-01 0.105D-01 + Coeff: 0.104D+01 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=7.01D-09 MaxDP=1.08D-07 DE=-2.90D-12 OVMax= 3.36D-07 + + SCF Done: E(RwB97XD) = -167.207137810 A.U. after 11 cycles + NFock= 11 Conv=0.70D-08 -V/T= 2.0044 + KE= 1.664804634895D+02 PE=-5.607852362444D+02 EE= 1.422942353629D+02 + Leave Link 502 at Wed Nov 27 13:32:17 2024, MaxMem= 24159191040 cpu: 35.9 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:32:17 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:32:17 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:32:18 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-6.16446080D-02-8.50363931D-01 4.33829834D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.001174614 0.010459660 0.001732940 + 2 7 -0.001698835 -0.006246524 -0.006620676 + 3 7 0.001170699 0.003237508 0.004569582 + 4 1 0.001284134 -0.007021291 0.000051766 + 5 1 0.000210046 -0.000040786 0.000205305 + 6 1 0.000324043 -0.000314693 0.000172127 + 7 1 -0.000111627 -0.000136570 -0.000062733 + 8 1 -0.000003844 0.000062696 -0.000048312 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010459660 RMS 0.003437368 + Leave Link 716 at Wed Nov 27 13:32:18 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007331772 RMS 0.001987083 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 4 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .15059D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -2.59D-04 DEPred=-2.33D-04 R= 1.12D+00 + TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 2.3784D-01 3.4154D-01 + Trust test= 1.12D+00 RLast= 1.14D-01 DXMaxT set to 2.38D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.01319 0.02282 0.04428 0.11751 0.14536 + Eigenvalues --- 0.15818 0.20376 0.20908 0.32662 0.37375 + Eigenvalues --- 0.40272 0.42943 0.43672 0.45758 0.45895 + Eigenvalues --- 0.463151000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-2.50112062D-06 EMin= 1.31922646D-02 + Quartic linear search produced a step of 0.14286. + Iteration 1 RMS(Cart)= 0.00454681 RMS(Int)= 0.00004412 + Iteration 2 RMS(Cart)= 0.00002468 RMS(Int)= 0.00003431 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003431 + Iteration 1 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000470 + Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000521 + Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000563 + ITry= 1 IFail=0 DXMaxC= 1.07D-02 DCOld= 1.00D+10 DXMaxT= 2.38D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.65473 -0.00014 -0.00021 0.00161 0.00140 2.65613 + R2 1.92122 -0.00013 -0.00042 0.00063 0.00021 1.92143 + R3 1.90431 -0.00012 -0.00032 0.00044 0.00012 1.90443 + R4 2.66525 -0.00027 -0.00005 -0.00001 -0.00006 2.66518 + R5 1.90354 -0.00014 -0.00009 0.00000 -0.00009 1.90345 + R6 1.92476 0.00000 -0.00003 0.00003 0.00000 1.92476 + R7 1.90904 -0.00002 -0.00006 -0.00004 -0.00010 1.90893 + A1 1.98185 -0.00134 -0.00169 -0.00160 -0.00335 1.97851 + A2 1.92560 -0.00141 -0.00183 -0.00182 -0.00372 1.92189 + A3 1.95050 -0.00207 -0.00253 -0.00175 -0.00438 1.94612 + A4 2.04554 -0.00070 -0.00128 -0.00014 -0.00144 2.04410 + A5 1.89038 0.00044 0.00226 -0.00220 -0.00001 1.89037 + A6 1.90572 -0.00258 -0.00476 0.00013 -0.00464 1.90109 + A7 1.95122 -0.00001 0.00051 0.00017 0.00067 1.95189 + A8 1.89158 -0.00011 0.00030 -0.00005 0.00024 1.89182 + A9 1.89485 -0.00002 0.00116 -0.00006 0.00109 1.89593 + D1 1.08782 -0.00733 0.00000 0.00000 0.00000 1.08782 + D2 -1.07659 -0.00369 0.00549 0.00178 0.00732 -1.06927 + D3 -1.11735 -0.00236 0.00640 0.00508 0.01142 -1.10593 + D4 3.00142 0.00128 0.01189 0.00686 0.01874 3.02016 + D5 -0.66895 0.00122 0.00000 0.00000 0.00000 -0.66895 + D6 1.41880 0.00112 0.00193 -0.00001 0.00191 1.42071 + D7 1.48768 -0.00090 -0.00206 -0.00298 -0.00500 1.48268 + D8 -2.70776 -0.00101 -0.00013 -0.00299 -0.00309 -2.71085 + Item Value Threshold Converged? + Maximum Force 0.000348 0.000450 YES + RMS Force 0.000151 0.000300 YES + Maximum Displacement 0.010678 0.001800 NO + RMS Displacement 0.004552 0.001200 NO + Predicted change in Energy=-5.914612D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:32:18 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.297422 0.160099 -0.018900 + 2 7 0 0.009188 0.372053 -0.491608 + 3 7 0 0.985512 -0.579835 -0.131330 + 4 1 0 -1.366381 0.173890 0.995439 + 5 1 0 -1.670746 -0.693558 -0.402991 + 6 1 0 0.312409 1.282705 -0.186083 + 7 1 0 0.860222 -0.907744 0.824809 + 8 1 0 0.906599 -1.369564 -0.756254 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.405563 0.000000 + 3 N 2.402484 1.410354 0.000000 + 4 H 1.016775 2.035379 2.714610 0.000000 + 5 H 1.007782 1.991371 2.672535 1.673532 0.000000 + 6 H 1.969709 1.007262 1.981192 2.333196 2.808126 + 7 H 2.550992 2.023633 1.018540 2.481291 2.821200 + 8 H 2.782313 1.977022 1.010163 3.258391 2.687841 + 6 7 8 + 6 H 0.000000 + 7 H 2.473877 0.000000 + 8 H 2.777173 1.647783 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.38D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.197583 -0.166496 -0.011773 + 2 7 0 0.002972 0.551573 -0.148344 + 3 7 0 1.203907 -0.158869 0.056901 + 4 1 0 -1.340437 -0.538926 0.923491 + 5 1 0 -1.249204 -0.891414 -0.709953 + 6 1 0 -0.024196 1.336386 0.482453 + 7 1 0 1.121433 -0.830366 0.818291 + 8 1 0 1.427332 -0.659136 -0.791769 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.3527338 10.0520275 9.0040296 + Leave Link 202 at Wed Nov 27 13:32:18 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.8117922964 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020320785 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.8097602179 Hartrees. + Leave Link 301 at Wed Nov 27 13:32:18 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.61D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:32:18 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:32:18 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000413 0.000150 -0.000089 Ang= 0.05 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:32:18 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258291. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.207123985843 + DIIS: error= 2.40D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207123985843 IErMin= 1 ErrMin= 2.40D-04 + ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 1.68D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.789 Goal= None Shift= 0.000 + RMSDP=3.57D-05 MaxDP=5.48D-04 OVMax= 1.49D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -167.207142694187 Delta-E= -0.000018708344 Rises=F Damp=F + DIIS: error= 4.97D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207142694187 IErMin= 2 ErrMin= 4.97D-05 + ErrMax= 4.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-07 BMatP= 1.68D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D+00 0.112D+01 + Coeff: -0.121D+00 0.112D+01 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=2.24D-04 DE=-1.87D-05 OVMax= 5.04D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -167.207143596105 Delta-E= -0.000000901918 Rises=F Damp=F + DIIS: error= 2.57D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207143596105 IErMin= 3 ErrMin= 2.57D-05 + ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 4.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.555D-01 0.385D+00 0.671D+00 + Coeff: -0.555D-01 0.385D+00 0.671D+00 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=2.77D-06 MaxDP=6.28D-05 DE=-9.02D-07 OVMax= 1.18D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -167.207143689232 Delta-E= -0.000000093127 Rises=F Damp=F + DIIS: error= 9.95D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207143689232 IErMin= 4 ErrMin= 9.95D-06 + ErrMax= 9.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 1.06D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.742D-02-0.118D+00 0.234D+00 0.877D+00 + Coeff: 0.742D-02-0.118D+00 0.234D+00 0.877D+00 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=1.89D-06 MaxDP=3.94D-05 DE=-9.31D-08 OVMax= 7.42D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.207143711263 Delta-E= -0.000000022031 Rises=F Damp=F + DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.207143711263 IErMin= 5 ErrMin= 1.43D-06 + ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-10 BMatP= 1.77D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.483D-02-0.486D-01 0.173D-01 0.201D+00 0.826D+00 + Coeff: 0.483D-02-0.486D-01 0.173D-01 0.201D+00 0.826D+00 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=4.92D-07 MaxDP=8.20D-06 DE=-2.20D-08 OVMax= 1.95D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.207143712237 Delta-E= -0.000000000974 Rises=F Damp=F + DIIS: error= 5.28D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.207143712237 IErMin= 6 ErrMin= 5.28D-07 + ErrMax= 5.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-11 BMatP= 5.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D-03 0.968D-05-0.130D-01-0.284D-01 0.161D+00 0.881D+00 + Coeff: 0.247D-03 0.968D-05-0.130D-01-0.284D-01 0.161D+00 0.881D+00 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=1.96D-07 MaxDP=3.84D-06 DE=-9.74D-10 OVMax= 7.92D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.207143712364 Delta-E= -0.000000000127 Rises=F Damp=F + DIIS: error= 3.12D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.207143712364 IErMin= 7 ErrMin= 3.12D-07 + ErrMax= 3.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 5.92D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.781D-03 0.865D-02-0.794D-02-0.482D-01-0.889D-01 0.311D+00 + Coeff-Com: 0.826D+00 + Coeff: -0.781D-03 0.865D-02-0.794D-02-0.482D-01-0.889D-01 0.311D+00 + Coeff: 0.826D+00 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=9.07D-08 MaxDP=1.92D-06 DE=-1.27D-10 OVMax= 3.80D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -167.207143712389 Delta-E= -0.000000000025 Rises=F Damp=F + DIIS: error= 2.77D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.207143712389 IErMin= 8 ErrMin= 2.77D-08 + ErrMax= 2.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-13 BMatP= 1.34D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.342D-06-0.212D-03 0.145D-02 0.304D-02-0.763D-02-0.678D-01 + Coeff-Com: -0.327D-01 0.110D+01 + Coeff: 0.342D-06-0.212D-03 0.145D-02 0.304D-02-0.763D-02-0.678D-01 + Coeff: -0.327D-01 0.110D+01 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=2.42D-08 MaxDP=4.35D-07 DE=-2.49D-11 OVMax= 1.04D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.207143712393 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 9.69D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -167.207143712393 IErMin= 9 ErrMin= 9.69D-09 + ErrMax= 9.69D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-14 BMatP= 2.86D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.373D-04-0.444D-03 0.499D-03 0.253D-02 0.417D-02-0.221D-01 + Coeff-Com: -0.476D-01 0.952D-01 0.968D+00 + Coeff: 0.373D-04-0.444D-03 0.499D-03 0.253D-02 0.417D-02-0.221D-01 + Coeff: -0.476D-01 0.952D-01 0.968D+00 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=4.64D-09 MaxDP=6.62D-08 DE=-3.84D-12 OVMax= 2.21D-07 + + SCF Done: E(RwB97XD) = -167.207143712 A.U. after 9 cycles + NFock= 9 Conv=0.46D-08 -V/T= 2.0044 + KE= 1.664824711343D+02 PE=-5.607960422840D+02 EE= 1.422966672194D+02 + Leave Link 502 at Wed Nov 27 13:32:21 2024, MaxMem= 24159191040 cpu: 36.4 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:32:21 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:32:21 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:32:22 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-5.42506038D-02-8.53377367D-01 4.39747468D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.001052086 0.010268653 0.001873643 + 2 7 -0.001279123 -0.006177040 -0.006429209 + 3 7 0.001312503 0.002997562 0.004430867 + 4 1 0.001191658 -0.006885462 0.000184445 + 5 1 0.000012384 -0.000034759 0.000011250 + 6 1 -0.000034383 0.000031211 0.000013756 + 7 1 -0.000152934 -0.000192688 -0.000086579 + 8 1 0.000001981 -0.000007477 0.000001827 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010268653 RMS 0.003356992 + Leave Link 716 at Wed Nov 27 13:32:22 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007041481 RMS 0.001906423 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 4 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .22550D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -5.90D-06 DEPred=-5.91D-06 R= 9.98D-01 + TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 4.0000D-01 7.6179D-02 + Trust test= 9.98D-01 RLast= 2.54D-02 DXMaxT set to 2.38D-01 + ITU= 1 1 0 + Eigenvalues --- 0.01278 0.02259 0.04433 0.12198 0.14528 + Eigenvalues --- 0.15820 0.20377 0.20940 0.32675 0.37401 + Eigenvalues --- 0.40422 0.42947 0.43751 0.45761 0.46038 + Eigenvalues --- 0.464761000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-2.79437975D-06. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 5.90D-06 SmlDif= 1.00D-05 + RMS Error= 0.1044240751D-03 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 1.06683 -0.06683 + Iteration 1 RMS(Cart)= 0.00055826 RMS(Int)= 0.00000112 + Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000101 + Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000043 + ITry= 1 IFail=0 DXMaxC= 1.41D-03 DCOld= 1.00D+10 DXMaxT= 2.38D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.65613 0.00005 0.00009 0.00034 0.00043 2.65656 + R2 1.92143 0.00001 0.00001 0.00007 0.00009 1.92151 + R3 1.90443 0.00002 0.00001 0.00010 0.00011 1.90454 + R4 2.66518 0.00003 0.00000 -0.00002 -0.00003 2.66516 + R5 1.90345 0.00002 -0.00001 0.00006 0.00005 1.90350 + R6 1.92476 0.00000 0.00000 0.00000 0.00000 1.92476 + R7 1.90893 0.00000 -0.00001 0.00001 0.00000 1.90893 + A1 1.97851 -0.00120 -0.00022 -0.00034 -0.00056 1.97795 + A2 1.92189 -0.00125 -0.00025 -0.00027 -0.00052 1.92137 + A3 1.94612 -0.00206 -0.00029 -0.00037 -0.00066 1.94546 + A4 2.04410 -0.00067 -0.00010 -0.00003 -0.00012 2.04398 + A5 1.89037 0.00015 0.00000 -0.00039 -0.00039 1.88998 + A6 1.90109 -0.00218 -0.00031 0.00043 0.00012 1.90121 + A7 1.95189 -0.00004 0.00004 0.00004 0.00008 1.95197 + A8 1.89182 -0.00004 0.00002 0.00003 0.00004 1.89186 + A9 1.89593 -0.00009 0.00007 -0.00002 0.00005 1.89598 + D1 1.08782 -0.00704 0.00000 0.00000 0.00000 1.08782 + D2 -1.06927 -0.00374 0.00049 -0.00024 0.00025 -1.06902 + D3 -1.10593 -0.00240 0.00076 0.00095 0.00171 -1.10422 + D4 3.02016 0.00091 0.00125 0.00071 0.00196 3.02212 + D5 -0.66895 0.00126 0.00000 0.00000 0.00000 -0.66895 + D6 1.42071 0.00110 0.00013 0.00002 0.00014 1.42085 + D7 1.48268 -0.00087 -0.00033 -0.00018 -0.00052 1.48217 + D8 -2.71085 -0.00103 -0.00021 -0.00017 -0.00037 -2.71122 + Item Value Threshold Converged? + Maximum Force 0.000050 0.000450 YES + RMS Force 0.000023 0.000300 YES + Maximum Displacement 0.001414 0.001800 YES + RMS Displacement 0.000559 0.001200 YES + Predicted change in Energy=-1.052227D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4056 -DE/DX = 0.0001 ! + ! R2 R(1,4) 1.0168 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0078 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4104 -DE/DX = 0.0 ! + ! R5 R(2,6) 1.0073 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0185 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0102 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 113.36 -DE/DX = -0.0012 ! + ! A2 A(2,1,5) 110.1159 -DE/DX = -0.0013 ! + ! A3 A(4,1,5) 111.5047 -DE/DX = -0.0021 ! + ! A4 A(1,2,3) 117.1184 -DE/DX = -0.0007 ! + ! A5 A(1,2,6) 108.3104 -DE/DX = 0.0001 ! + ! A6 A(3,2,6) 108.9242 -DE/DX = -0.0022 ! + ! A7 A(2,3,7) 111.835 -DE/DX = 0.0 ! + ! A8 A(2,3,8) 108.3933 -DE/DX = 0.0 ! + ! A9 A(7,3,8) 108.629 -DE/DX = -0.0001 ! + ! D1 D(4,1,2,3) 62.3277 -DE/DX = -0.007 ! + ! D2 D(4,1,2,6) -61.2646 -DE/DX = -0.0037 ! + ! D3 D(5,1,2,3) -63.3652 -DE/DX = -0.0024 ! + ! D4 D(5,1,2,6) 173.0425 -DE/DX = 0.0009 ! + ! D5 D(1,2,3,7) -38.3278 -DE/DX = 0.0013 ! + ! D6 D(1,2,3,8) 81.4006 -DE/DX = 0.0011 ! + ! D7 D(6,2,3,7) 84.9514 -DE/DX = -0.0009 ! + ! D8 D(6,2,3,8) -155.3202 -DE/DX = -0.001 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02531197 RMS(Int)= 0.01867086 + Iteration 2 RMS(Cart)= 0.00073319 RMS(Int)= 0.01865244 + Iteration 3 RMS(Cart)= 0.00001798 RMS(Int)= 0.01865244 + Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.01865244 + Iteration 1 RMS(Cart)= 0.01091190 RMS(Int)= 0.00837292 + Iteration 2 RMS(Cart)= 0.00500138 RMS(Int)= 0.00933164 + Iteration 3 RMS(Cart)= 0.00241012 RMS(Int)= 0.01034944 + Iteration 4 RMS(Cart)= 0.00120022 RMS(Int)= 0.01094228 + Iteration 5 RMS(Cart)= 0.00060857 RMS(Int)= 0.01125725 + Iteration 6 RMS(Cart)= 0.00031138 RMS(Int)= 0.01142062 + Iteration 7 RMS(Cart)= 0.00016003 RMS(Int)= 0.01150477 + Iteration 8 RMS(Cart)= 0.00008242 RMS(Int)= 0.01154803 + Iteration 9 RMS(Cart)= 0.00004249 RMS(Int)= 0.01157027 + Iteration 10 RMS(Cart)= 0.00002192 RMS(Int)= 0.01158171 + Iteration 11 RMS(Cart)= 0.00001131 RMS(Int)= 0.01158760 + Iteration 12 RMS(Cart)= 0.00000583 RMS(Int)= 0.01159063 + Iteration 13 RMS(Cart)= 0.00000301 RMS(Int)= 0.01159219 + Iteration 14 RMS(Cart)= 0.00000155 RMS(Int)= 0.01159300 + Iteration 15 RMS(Cart)= 0.00000080 RMS(Int)= 0.01159342 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:32:22 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.289927 0.143121 -0.016920 + 2 7 0 0.021731 0.366893 -0.470531 + 3 7 0 1.003268 -0.588831 -0.135455 + 4 1 0 -1.416697 0.249924 0.986736 + 5 1 0 -1.666428 -0.716773 -0.383791 + 6 1 0 0.291830 1.292097 -0.177620 + 7 1 0 0.873370 -0.945271 0.809854 + 8 1 0 0.922235 -1.363113 -0.779191 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.405803 0.000000 + 3 N 2.410093 1.410355 0.000000 + 4 H 1.017253 2.050947 2.796257 0.000000 + 5 H 1.007853 2.007919 2.684272 1.695646 0.000000 + 6 H 1.961613 1.007350 2.011421 2.315365 2.812978 + 7 H 2.558908 2.021498 1.018593 2.589245 2.815596 + 8 H 2.782708 1.974614 1.010185 3.345294 2.697272 + 6 7 8 + 6 H 0.000000 + 7 H 2.513785 0.000000 + 8 H 2.794538 1.643790 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 6.49D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.195520 -0.174082 -0.017642 + 2 7 0 0.006356 0.541872 -0.156160 + 3 7 0 1.213057 -0.153757 0.065366 + 4 1 0 -1.428833 -0.432240 0.938247 + 5 1 0 -1.245700 -0.941874 -0.668598 + 6 1 0 -0.059002 1.362371 0.424582 + 7 1 0 1.130160 -0.813641 0.836867 + 8 1 0 1.436128 -0.672845 -0.772047 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.7512866 9.9552675 8.9315417 + Leave Link 202 at Wed Nov 27 13:32:22 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6562192756 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020124887 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6542067869 Hartrees. + Leave Link 301 at Wed Nov 27 13:32:22 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.66D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:32:22 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:32:22 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999808 0.019311 0.003330 -0.000591 Ang= 2.25 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.269675504131 + Leave Link 401 at Wed Nov 27 13:32:22 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258277. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.203220133233 + DIIS: error= 2.23D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.203220133233 IErMin= 1 ErrMin= 2.23D-03 + ErrMax= 2.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 1.40D-03 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.23D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.788 Goal= None Shift= 0.000 + GapD= 0.788 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.98D-04 MaxDP=5.45D-03 OVMax= 1.21D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.204808464870 Delta-E= -0.001588331637 Rises=F Damp=F + DIIS: error= 4.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.204808464870 IErMin= 2 ErrMin= 4.45D-04 + ErrMax= 4.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 1.40D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.45D-03 + Coeff-Com: -0.127D+00 0.113D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.126D+00 0.113D+01 + Gap= 0.400 Goal= None Shift= 0.000 + RMSDP=9.63D-05 MaxDP=2.07D-03 DE=-1.59D-03 OVMax= 3.77D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.204884617186 Delta-E= -0.000076152316 Rises=F Damp=F + DIIS: error= 1.53D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.204884617186 IErMin= 3 ErrMin= 1.53D-04 + ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-06 BMatP= 3.72D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 + Coeff-Com: -0.545D-01 0.369D+00 0.686D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.544D-01 0.368D+00 0.686D+00 + Gap= 0.400 Goal= None Shift= 0.000 + RMSDP=2.25D-05 MaxDP=4.17D-04 DE=-7.62D-05 OVMax= 9.08D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.204891323922 Delta-E= -0.000006706736 Rises=F Damp=F + DIIS: error= 6.26D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.204891323922 IErMin= 4 ErrMin= 6.26D-05 + ErrMax= 6.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 7.60D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.111D-01-0.138D+00 0.205D+00 0.922D+00 + Coeff: 0.111D-01-0.138D+00 0.205D+00 0.922D+00 + Gap= 0.400 Goal= None Shift= 0.000 + RMSDP=1.63D-05 MaxDP=2.70D-04 DE=-6.71D-06 OVMax= 5.64D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.204892743889 Delta-E= -0.000001419967 Rises=F Damp=F + DIIS: error= 1.68D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.204892743889 IErMin= 5 ErrMin= 1.68D-05 + ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-08 BMatP= 1.10D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.543D-02-0.574D-01 0.437D-01 0.316D+00 0.693D+00 + Coeff: 0.543D-02-0.574D-01 0.437D-01 0.316D+00 0.693D+00 + Gap= 0.400 Goal= None Shift= 0.000 + RMSDP=3.28D-06 MaxDP=5.55D-05 DE=-1.42D-06 OVMax= 1.17D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.204907517311 Delta-E= -0.000014773423 Rises=F Damp=F + DIIS: error= 2.00D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.204907517311 IErMin= 1 ErrMin= 2.00D-05 + ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-08 BMatP= 7.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.400 Goal= None Shift= 0.000 + RMSDP=3.28D-06 MaxDP=5.55D-05 DE=-1.48D-05 OVMax= 7.24D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.204907559746 Delta-E= -0.000000042435 Rises=F Damp=F + DIIS: error= 6.08D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.204907559746 IErMin= 2 ErrMin= 6.08D-06 + ErrMax= 6.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-09 BMatP= 7.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.857D-01 0.914D+00 + Coeff: 0.857D-01 0.914D+00 + Gap= 0.400 Goal= None Shift= 0.000 + RMSDP=9.51D-07 MaxDP=1.48D-05 DE=-4.24D-08 OVMax= 3.32D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.204907562609 Delta-E= -0.000000002862 Rises=F Damp=F + DIIS: error= 5.51D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.204907562609 IErMin= 3 ErrMin= 5.51D-06 + ErrMax= 5.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 6.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.405D-01 0.455D+00 0.586D+00 + Coeff: -0.405D-01 0.455D+00 0.586D+00 + Gap= 0.400 Goal= None Shift= 0.000 + RMSDP=3.88D-07 MaxDP=7.29D-06 DE=-2.86D-09 OVMax= 1.47D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.204907566040 Delta-E= -0.000000003431 Rises=F Damp=F + DIIS: error= 4.57D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.204907566040 IErMin= 4 ErrMin= 4.57D-07 + ErrMax= 4.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-11 BMatP= 4.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.796D-02 0.376D-01 0.817D-01 0.889D+00 + Coeff: -0.796D-02 0.376D-01 0.817D-01 0.889D+00 + Gap= 0.400 Goal= None Shift= 0.000 + RMSDP=1.85D-07 MaxDP=3.69D-06 DE=-3.43D-09 OVMax= 7.74D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.204907566168 Delta-E= -0.000000000128 Rises=F Damp=F + DIIS: error= 2.30D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.204907566168 IErMin= 5 ErrMin= 2.30D-07 + ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 5.34D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.746D-02-0.106D+00-0.123D+00 0.340D+00 0.882D+00 + Coeff: 0.746D-02-0.106D+00-0.123D+00 0.340D+00 0.882D+00 + Gap= 0.400 Goal= None Shift= 0.000 + RMSDP=1.33D-07 MaxDP=2.78D-06 DE=-1.28D-10 OVMax= 5.97D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.204907566212 Delta-E= -0.000000000043 Rises=F Damp=F + DIIS: error= 5.85D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.204907566212 IErMin= 6 ErrMin= 5.85D-08 + ErrMax= 5.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-13 BMatP= 1.73D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.217D-02-0.234D-01-0.303D-01-0.138D-01 0.179D+00 0.886D+00 + Coeff: 0.217D-02-0.234D-01-0.303D-01-0.138D-01 0.179D+00 0.886D+00 + Gap= 0.400 Goal= None Shift= 0.000 + RMSDP=2.95D-08 MaxDP=5.57D-07 DE=-4.33D-11 OVMax= 1.36D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -167.204907566216 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.58D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.204907566216 IErMin= 7 ErrMin= 1.58D-08 + ErrMax= 1.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-14 BMatP= 8.44D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.483D-03 0.739D-02 0.838D-02-0.321D-01-0.631D-01 0.467D-01 + Coeff-Com: 0.103D+01 + Coeff: -0.483D-03 0.739D-02 0.838D-02-0.321D-01-0.631D-01 0.467D-01 + Coeff: 0.103D+01 + Gap= 0.400 Goal= None Shift= 0.000 + RMSDP=8.85D-09 MaxDP=1.36D-07 DE=-4.41D-12 OVMax= 4.55D-07 + + SCF Done: E(RwB97XD) = -167.204907566 A.U. after 12 cycles + NFock= 12 Conv=0.88D-08 -V/T= 2.0045 + KE= 1.664598646110D+02 PE=-5.604935949656D+02 EE= 1.421746160014D+02 + Leave Link 502 at Wed Nov 27 13:32:25 2024, MaxMem= 24159191040 cpu: 36.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:32:25 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:32:25 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:32:26 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-1.15065474D-01-8.05073938D-01 4.75789000D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.001741178 0.011871524 0.001199155 + 2 7 -0.006040207 -0.007377366 -0.009183919 + 3 7 -0.000159968 0.005768611 0.007209183 + 4 1 0.002591922 -0.009718648 -0.001161358 + 5 1 0.001082139 0.000983670 0.001527810 + 6 1 0.004037676 -0.002336549 0.000764057 + 7 1 0.000206523 0.000274647 0.000246575 + 8 1 0.000023092 0.000534112 -0.000601503 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011871524 RMS 0.004726238 + Leave Link 716 at Wed Nov 27 13:32:26 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.011146818 RMS 0.003364202 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 5 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .15919D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.01267 0.02247 0.04425 0.12278 0.14472 + Eigenvalues --- 0.15779 0.20373 0.20945 0.32611 0.37365 + Eigenvalues --- 0.40403 0.42947 0.43747 0.45761 0.46034 + Eigenvalues --- 0.464731000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-4.38447952D-04 EMin= 1.26726070D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02173645 RMS(Int)= 0.00059430 + Iteration 2 RMS(Cart)= 0.00051817 RMS(Int)= 0.00019428 + Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019428 + Iteration 1 RMS(Cart)= 0.00004039 RMS(Int)= 0.00002918 + Iteration 2 RMS(Cart)= 0.00001605 RMS(Int)= 0.00003243 + Iteration 3 RMS(Cart)= 0.00000686 RMS(Int)= 0.00003539 + Iteration 4 RMS(Cart)= 0.00000315 RMS(Int)= 0.00003689 + Iteration 5 RMS(Cart)= 0.00000153 RMS(Int)= 0.00003762 + Iteration 6 RMS(Cart)= 0.00000076 RMS(Int)= 0.00003797 + ITry= 1 IFail=0 DXMaxC= 4.45D-02 DCOld= 1.00D+10 DXMaxT= 2.38D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.65658 -0.00180 0.00000 0.00173 0.00173 2.65831 + R2 1.92233 -0.00249 0.00000 -0.00351 -0.00351 1.91882 + R3 1.90457 -0.00180 0.00000 -0.00214 -0.00214 1.90242 + R4 2.66518 -0.00278 0.00000 -0.00101 -0.00101 2.66418 + R5 1.90362 -0.00084 0.00000 -0.00041 -0.00041 1.90320 + R6 1.92486 0.00011 0.00000 -0.00011 -0.00011 1.92476 + R7 1.90897 -0.00003 0.00000 -0.00043 -0.00043 1.90854 + A1 2.00195 -0.00218 0.00000 -0.01214 -0.01244 1.98951 + A2 1.94647 -0.00183 0.00000 -0.01262 -0.01293 1.93354 + A3 1.98468 -0.00271 0.00000 -0.01596 -0.01645 1.96823 + A4 2.05422 -0.00220 0.00000 -0.01005 -0.01022 2.04401 + A5 1.87816 0.00409 0.00000 0.01449 0.01406 1.89222 + A6 1.94626 -0.00650 0.00000 -0.03396 -0.03401 1.91225 + A7 1.94859 0.00024 0.00000 0.00433 0.00427 1.95286 + A8 1.88828 -0.00066 0.00000 0.00242 0.00236 1.89064 + A9 1.88910 0.00059 0.00000 0.00843 0.00832 1.89742 + D1 1.22745 -0.01115 0.00000 0.00000 0.00000 1.22745 + D2 -0.98830 -0.00410 0.00000 0.04182 0.04212 -0.94619 + D3 -1.06059 -0.00348 0.00000 0.04621 0.04589 -1.01470 + D4 3.00684 0.00356 0.00000 0.08804 0.08800 3.09485 + D5 -0.66895 0.00090 0.00000 0.00000 0.00000 -0.66895 + D6 1.40800 0.00135 0.00000 0.01448 0.01437 1.42237 + D7 1.51349 -0.00115 0.00000 -0.01922 -0.01892 1.49457 + D8 -2.69275 -0.00070 0.00000 -0.00474 -0.00455 -2.69730 + Item Value Threshold Converged? + Maximum Force 0.003409 0.000450 NO + RMS Force 0.001592 0.000300 NO + Maximum Displacement 0.044538 0.001800 NO + RMS Displacement 0.021745 0.001200 NO + Predicted change in Energy=-2.234907D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:32:26 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.296460 0.145883 -0.026009 + 2 7 0 0.015306 0.373654 -0.480155 + 3 7 0 0.989748 -0.585625 -0.136870 + 4 1 0 -1.411159 0.256235 0.976833 + 5 1 0 -1.642860 -0.737261 -0.362979 + 6 1 0 0.309360 1.282348 -0.160591 + 7 1 0 0.856571 -0.940733 0.808423 + 8 1 0 0.918875 -1.356455 -0.785569 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.406719 0.000000 + 3 N 2.402945 1.409822 0.000000 + 4 H 1.015395 2.042401 2.777304 0.000000 + 5 H 1.006720 1.999344 2.646648 1.683988 0.000000 + 6 H 1.971883 1.007131 1.988169 2.303655 2.816193 + 7 H 2.551971 2.023801 1.018537 2.569766 2.767804 + 8 H 2.782384 1.975599 1.009956 3.337048 2.669170 + 6 7 8 + 6 H 0.000000 + 7 H 2.486064 0.000000 + 8 H 2.779458 1.648489 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 9.51D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.195471 -0.173307 -0.021349 + 2 7 0 0.004970 0.546868 -0.159727 + 3 7 0 1.205807 -0.156273 0.066506 + 4 1 0 -1.417864 -0.424894 0.936916 + 5 1 0 -1.212242 -0.963042 -0.645466 + 6 1 0 -0.034501 1.350527 0.445984 + 7 1 0 1.120014 -0.816080 0.837681 + 8 1 0 1.437445 -0.667527 -0.773122 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.4545179 10.0300070 8.9789384 + Leave Link 202 at Wed Nov 27 13:32:26 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.7655116116 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020255464 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.7634860652 Hartrees. + Leave Link 301 at Wed Nov 27 13:32:26 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.63D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:32:26 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:32:26 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000284 0.000411 0.000196 Ang= 0.06 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.269565524564 + Leave Link 401 at Wed Nov 27 13:32:26 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258277. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.204729914415 + DIIS: error= 1.02D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.204729914415 IErMin= 1 ErrMin= 1.02D-03 + ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-04 BMatP= 3.51D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.783 Goal= None Shift= 0.000 + GapD= 0.783 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.66D-04 MaxDP=2.65D-03 OVMax= 6.61D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.205121534393 Delta-E= -0.000391619979 Rises=F Damp=F + DIIS: error= 2.27D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.205121534393 IErMin= 2 ErrMin= 2.27D-04 + ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 3.51D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 + Coeff-Com: -0.121D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.121D+00 0.112D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=5.07D-05 MaxDP=1.00D-03 DE=-3.92D-04 OVMax= 2.23D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.205141283967 Delta-E= -0.000019749574 Rises=F Damp=F + DIIS: error= 6.22D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.205141283967 IErMin= 3 ErrMin= 6.22D-05 + ErrMax= 6.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-07 BMatP= 8.82D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.258D-01 0.111D+00 0.915D+00 + Coeff: -0.258D-01 0.111D+00 0.915D+00 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=1.46D-05 MaxDP=2.46D-04 DE=-1.97D-05 OVMax= 5.28D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.205142260662 Delta-E= -0.000000976695 Rises=F Damp=F + DIIS: error= 3.81D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.205142260662 IErMin= 4 ErrMin= 3.81D-05 + ErrMax= 3.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-07 BMatP= 6.72D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.370D-02-0.843D-01 0.354D+00 0.727D+00 + Coeff: 0.370D-02-0.843D-01 0.354D+00 0.727D+00 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=5.75D-06 MaxDP=1.22D-04 DE=-9.77D-07 OVMax= 2.22D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.205161067085 Delta-E= -0.000018806424 Rises=F Damp=F + DIIS: error= 2.09D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.205161067085 IErMin= 1 ErrMin= 2.09D-05 + ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-08 BMatP= 9.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=5.75D-06 MaxDP=1.22D-04 DE=-1.88D-05 OVMax= 1.05D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -167.205161117937 Delta-E= -0.000000050852 Rises=F Damp=F + DIIS: error= 1.47D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.205161117937 IErMin= 2 ErrMin= 1.47D-05 + ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-08 BMatP= 9.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.286D+00 0.714D+00 + Coeff: 0.286D+00 0.714D+00 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=1.17D-06 MaxDP=2.30D-05 DE=-5.09D-08 OVMax= 4.64D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.205161134884 Delta-E= -0.000000016947 Rises=F Damp=F + DIIS: error= 7.57D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.205161134884 IErMin= 3 ErrMin= 7.57D-06 + ErrMax= 7.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-09 BMatP= 2.79D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.351D-01 0.325D+00 0.710D+00 + Coeff: -0.351D-01 0.325D+00 0.710D+00 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=6.01D-07 MaxDP=1.28D-05 DE=-1.69D-08 OVMax= 2.50D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.205161141011 Delta-E= -0.000000006126 Rises=F Damp=F + DIIS: error= 5.90D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.205161141011 IErMin= 4 ErrMin= 5.90D-07 + ErrMax= 5.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-11 BMatP= 7.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D-01 0.157D-01 0.815D-01 0.914D+00 + Coeff: -0.116D-01 0.157D-01 0.815D-01 0.914D+00 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=2.15D-07 MaxDP=4.20D-06 DE=-6.13D-09 OVMax= 9.52D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.205161141213 Delta-E= -0.000000000202 Rises=F Damp=F + DIIS: error= 1.87D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.205161141213 IErMin= 5 ErrMin= 1.87D-07 + ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 7.40D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.540D-02-0.481D-01-0.103D+00 0.179D-02 0.114D+01 + Coeff: 0.540D-02-0.481D-01-0.103D+00 0.179D-02 0.114D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=1.43D-07 MaxDP=2.74D-06 DE=-2.02D-10 OVMax= 6.50D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.205161141255 Delta-E= -0.000000000042 Rises=F Damp=F + DIIS: error= 7.96D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.205161141255 IErMin= 6 ErrMin= 7.96D-08 + ErrMax= 7.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 1.00D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.278D-02-0.204D-01-0.456D-01-0.516D-01 0.439D+00 0.675D+00 + Coeff: 0.278D-02-0.204D-01-0.456D-01-0.516D-01 0.439D+00 0.675D+00 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=2.04D-08 MaxDP=3.98D-07 DE=-4.18D-11 OVMax= 9.36D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -167.205161141259 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 2.26D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.205161141259 IErMin= 7 ErrMin= 2.26D-08 + ErrMax= 2.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-14 BMatP= 1.53D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-03 0.379D-02 0.829D-02-0.296D-02-0.980D-01 0.769D-01 + Coeff-Com: 0.101D+01 + Coeff: -0.354D-03 0.379D-02 0.829D-02-0.296D-02-0.980D-01 0.769D-01 + Coeff: 0.101D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=9.23D-09 MaxDP=1.62D-07 DE=-3.92D-12 OVMax= 4.08D-07 + + SCF Done: E(RwB97XD) = -167.205161141 A.U. after 11 cycles + NFock= 11 Conv=0.92D-08 -V/T= 2.0044 + KE= 1.664790742023D+02 PE=-5.607124171099D+02 EE= 1.422646957012D+02 + Leave Link 502 at Wed Nov 27 13:32:28 2024, MaxMem= 24159191040 cpu: 35.6 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:32:29 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:32:29 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:32:30 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-8.33322249D-02-8.15950393D-01 5.01373659D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.002034754 0.013276107 0.000970066 + 2 7 -0.001874965 -0.007794452 -0.008337232 + 3 7 0.001414014 0.003895819 0.005949672 + 4 1 0.002049369 -0.008961916 0.001089769 + 5 1 0.000225495 -0.000022829 0.000236853 + 6 1 0.000331050 -0.000336549 0.000203355 + 7 1 -0.000109938 -0.000117119 -0.000063784 + 8 1 -0.000000271 0.000060939 -0.000048698 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013276107 RMS 0.004348377 + Leave Link 716 at Wed Nov 27 13:32:30 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009492795 RMS 0.002561398 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 5 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16043D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -2.54D-04 DEPred=-2.23D-04 R= 1.13D+00 + TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 4.0000D-01 3.5969D-01 + Trust test= 1.13D+00 RLast= 1.20D-01 DXMaxT set to 3.60D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.01143 0.02234 0.04424 0.11996 0.14483 + Eigenvalues --- 0.15801 0.20376 0.20956 0.32699 0.37345 + Eigenvalues --- 0.40321 0.42974 0.43726 0.45761 0.45999 + Eigenvalues --- 0.463571000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-3.98016566D-06 EMin= 1.14322825D-02 + Quartic linear search produced a step of 0.16811. + Iteration 1 RMS(Cart)= 0.00585522 RMS(Int)= 0.00006746 + Iteration 2 RMS(Cart)= 0.00004134 RMS(Int)= 0.00004870 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004870 + Iteration 1 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000669 + Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000742 + Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000801 + Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000826 + ITry= 1 IFail=0 DXMaxC= 1.40D-02 DCOld= 1.00D+10 DXMaxT= 3.60D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.65831 -0.00018 0.00029 0.00160 0.00189 2.66021 + R2 1.91882 -0.00013 -0.00059 0.00089 0.00030 1.91912 + R3 1.90242 -0.00014 -0.00036 0.00056 0.00020 1.90262 + R4 2.66418 -0.00029 -0.00017 0.00010 -0.00006 2.66411 + R5 1.90320 -0.00014 -0.00007 0.00003 -0.00004 1.90316 + R6 1.92476 0.00000 -0.00002 0.00001 0.00000 1.92475 + R7 1.90854 -0.00002 -0.00007 -0.00003 -0.00011 1.90843 + A1 1.98951 -0.00168 -0.00209 -0.00190 -0.00408 1.98544 + A2 1.93354 -0.00179 -0.00217 -0.00237 -0.00463 1.92891 + A3 1.96823 -0.00257 -0.00277 -0.00264 -0.00555 1.96268 + A4 2.04401 -0.00088 -0.00172 -0.00014 -0.00190 2.04211 + A5 1.89222 0.00053 0.00236 -0.00265 -0.00038 1.89184 + A6 1.91225 -0.00325 -0.00572 0.00007 -0.00567 1.90658 + A7 1.95286 -0.00003 0.00072 0.00001 0.00072 1.95358 + A8 1.89064 -0.00010 0.00040 -0.00004 0.00034 1.89099 + A9 1.89742 -0.00001 0.00140 -0.00007 0.00131 1.89872 + D1 1.22745 -0.00949 0.00000 0.00000 0.00000 1.22745 + D2 -0.94619 -0.00487 0.00708 0.00226 0.00940 -0.93678 + D3 -1.01470 -0.00299 0.00771 0.00730 0.01493 -0.99977 + D4 3.09485 0.00163 0.01479 0.00956 0.02434 3.11919 + D5 -0.66895 0.00152 0.00000 0.00000 0.00000 -0.66895 + D6 1.42237 0.00143 0.00242 -0.00011 0.00229 1.42467 + D7 1.49457 -0.00122 -0.00318 -0.00366 -0.00678 1.48778 + D8 -2.69730 -0.00132 -0.00076 -0.00376 -0.00449 -2.70179 + Item Value Threshold Converged? + Maximum Force 0.000379 0.000450 YES + RMS Force 0.000160 0.000300 YES + Maximum Displacement 0.013966 0.001800 NO + RMS Displacement 0.005864 0.001200 NO + Predicted change in Energy=-8.378026D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:32:30 2024, MaxMem= 24159191040 cpu: 0.7 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.298352 0.147457 -0.029092 + 2 7 0 0.014646 0.375351 -0.482721 + 3 7 0 0.986961 -0.585342 -0.137503 + 4 1 0 -1.409692 0.258777 0.974184 + 5 1 0 -1.635469 -0.742792 -0.356967 + 6 1 0 0.311414 1.280338 -0.155316 + 7 1 0 0.852282 -0.940294 0.807634 + 8 1 0 0.917591 -1.355448 -0.787136 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.407721 0.000000 + 3 N 2.402374 1.409788 0.000000 + 4 H 1.015555 2.040809 2.773506 0.000000 + 5 H 1.006823 1.997233 2.636304 1.681095 0.000000 + 6 H 1.972486 1.007109 1.984300 2.298165 2.814973 + 7 H 2.551184 2.024246 1.018535 2.565548 2.753945 + 8 H 2.782761 1.975763 1.009900 3.335299 2.660547 + 6 7 8 + 6 H 0.000000 + 7 H 2.480125 0.000000 + 8 H 2.777412 1.649214 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.26D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.196073 -0.173236 -0.022674 + 2 7 0 0.004881 0.548115 -0.160669 + 3 7 0 1.204574 -0.156487 0.066873 + 4 1 0 -1.415406 -0.422908 0.936967 + 5 1 0 -1.201919 -0.969945 -0.638233 + 6 1 0 -0.032052 1.346916 0.451557 + 7 1 0 1.117873 -0.816272 0.837964 + 8 1 0 1.437834 -0.666534 -0.772971 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.3833439 10.0412912 8.9847367 + Leave Link 202 at Wed Nov 27 13:32:30 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.7718973973 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020292101 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.7698681873 Hartrees. + Leave Link 301 at Wed Nov 27 13:32:30 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.61D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:32:30 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:32:30 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000234 0.000190 -0.000134 Ang= 0.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:32:30 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258263. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.205135762242 + DIIS: error= 3.04D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.205135762242 IErMin= 1 ErrMin= 3.04D-04 + ErrMax= 3.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-05 BMatP= 2.85D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.04D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=4.63D-05 MaxDP=7.01D-04 OVMax= 2.02D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -167.205167732777 Delta-E= -0.000031970535 Rises=F Damp=F + DIIS: error= 6.77D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.205167732777 IErMin= 2 ErrMin= 6.77D-05 + ErrMax= 6.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-07 BMatP= 2.85D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D+00 0.112D+01 + Coeff: -0.120D+00 0.112D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=1.50D-05 MaxDP=3.03D-04 DE=-3.20D-05 OVMax= 6.91D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -167.205169300279 Delta-E= -0.000001567502 Rises=F Damp=F + DIIS: error= 3.11D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.205169300279 IErMin= 3 ErrMin= 3.11D-05 + ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 7.83D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.579D-01 0.402D+00 0.656D+00 + Coeff: -0.579D-01 0.402D+00 0.656D+00 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=3.78D-06 MaxDP=8.42D-05 DE=-1.57D-06 OVMax= 1.61D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -167.205169479665 Delta-E= -0.000000179386 Rises=F Damp=F + DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.205169479665 IErMin= 4 ErrMin= 1.25D-05 + ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 2.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.773D-02-0.121D+00 0.212D+00 0.901D+00 + Coeff: 0.773D-02-0.121D+00 0.212D+00 0.901D+00 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=2.66D-06 MaxDP=5.45D-05 DE=-1.79D-07 OVMax= 1.07D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -167.205169518454 Delta-E= -0.000000038789 Rises=F Damp=F + DIIS: error= 2.03D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.205169518454 IErMin= 5 ErrMin= 2.03D-06 + ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 2.95D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.508D-02-0.514D-01 0.164D-01 0.219D+00 0.811D+00 + Coeff: 0.508D-02-0.514D-01 0.164D-01 0.219D+00 0.811D+00 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=6.65D-07 MaxDP=1.13D-05 DE=-3.88D-08 OVMax= 2.68D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.205169520251 Delta-E= -0.000000001797 Rises=F Damp=F + DIIS: error= 7.59D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.205169520251 IErMin= 6 ErrMin= 7.59D-07 + ErrMax= 7.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 1.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.402D-03-0.136D-02-0.124D-01-0.242D-01 0.186D+00 0.852D+00 + Coeff: 0.402D-03-0.136D-02-0.124D-01-0.242D-01 0.186D+00 0.852D+00 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=2.71D-07 MaxDP=5.36D-06 DE=-1.80D-09 OVMax= 1.12D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.205169520507 Delta-E= -0.000000000256 Rises=F Damp=F + DIIS: error= 3.26D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.205169520507 IErMin= 7 ErrMin= 3.26D-07 + ErrMax= 3.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 1.24D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.822D-03 0.906D-02-0.726D-02-0.508D-01-0.895D-01 0.272D+00 + Coeff-Com: 0.868D+00 + Coeff: -0.822D-03 0.906D-02-0.726D-02-0.508D-01-0.895D-01 0.272D+00 + Coeff: 0.868D+00 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=1.36D-07 MaxDP=2.93D-06 DE=-2.56D-10 OVMax= 5.83D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -167.205169520560 Delta-E= -0.000000000053 Rises=F Damp=F + DIIS: error= 3.70D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.205169520560 IErMin= 8 ErrMin= 3.70D-08 + ErrMax= 3.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-13 BMatP= 2.37D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.515D-05-0.267D-03 0.143D-02 0.343D-02-0.683D-02-0.643D-01 + Coeff-Com: -0.449D-01 0.111D+01 + Coeff: 0.515D-05-0.267D-03 0.143D-02 0.343D-02-0.683D-02-0.643D-01 + Coeff: -0.449D-01 0.111D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=3.36D-08 MaxDP=6.23D-07 DE=-5.31D-11 OVMax= 1.47D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.205169520561 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.53D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -167.205169520561 IErMin= 9 ErrMin= 1.53D-08 + ErrMax= 1.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-14 BMatP= 5.22D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.394D-04-0.486D-03 0.596D-03 0.297D-02 0.353D-02-0.253D-01 + Coeff-Com: -0.540D-01 0.202D+00 0.871D+00 + Coeff: 0.394D-04-0.486D-03 0.596D-03 0.297D-02 0.353D-02-0.253D-01 + Coeff: -0.540D-01 0.202D+00 0.871D+00 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=6.07D-09 MaxDP=9.22D-08 DE=-1.31D-12 OVMax= 2.95D-07 + + SCF Done: E(RwB97XD) = -167.205169521 A.U. after 9 cycles + NFock= 9 Conv=0.61D-08 -V/T= 2.0043 + KE= 1.664814428173D+02 PE=-5.607226255255D+02 EE= 1.422661450004D+02 + Leave Link 502 at Wed Nov 27 13:32:32 2024, MaxMem= 24159191040 cpu: 36.2 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:32:32 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:32:32 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:32:33 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-7.40566302D-02-8.19792834D-01 5.09400710D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.001976800 0.013048697 0.001134848 + 2 7 -0.001361526 -0.007679616 -0.008062895 + 3 7 0.001569722 0.003612153 0.005770923 + 4 1 0.001956084 -0.008779709 0.001209195 + 5 1 0.000019471 -0.000055816 0.000024958 + 6 1 -0.000061504 0.000056046 0.000011594 + 7 1 -0.000148192 -0.000188326 -0.000094955 + 8 1 0.000002745 -0.000013429 0.000006333 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013048697 RMS 0.004245436 + Leave Link 716 at Wed Nov 27 13:32:33 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009137983 RMS 0.002465675 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 5 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .38862D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -8.38D-06 DEPred=-8.38D-06 R= 1.00D+00 + TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 6.0493D-01 9.8864D-02 + Trust test= 1.00D+00 RLast= 3.30D-02 DXMaxT set to 3.60D-01 + ITU= 1 1 0 + Eigenvalues --- 0.01096 0.02204 0.04448 0.12586 0.14478 + Eigenvalues --- 0.15816 0.20379 0.20986 0.32705 0.37394 + Eigenvalues --- 0.40558 0.42978 0.43836 0.45763 0.46125 + Eigenvalues --- 0.467051000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-4.71659217D-06. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 8.38D-06 SmlDif= 1.00D-05 + RMS Error= 0.1632441993D-03 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 1.09091 -0.09091 + Iteration 1 RMS(Cart)= 0.00099434 RMS(Int)= 0.00000265 + Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000212 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 + Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000033 + ITry= 1 IFail=0 DXMaxC= 2.53D-03 DCOld= 1.00D+10 DXMaxT= 3.60D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66021 0.00008 0.00017 0.00055 0.00073 2.66093 + R2 1.91912 0.00002 0.00003 0.00013 0.00015 1.91927 + R3 1.90262 0.00004 0.00002 0.00016 0.00018 1.90280 + R4 2.66411 0.00005 -0.00001 -0.00006 -0.00007 2.66405 + R5 1.90316 0.00004 0.00000 0.00009 0.00008 1.90324 + R6 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 + R7 1.90843 0.00001 -0.00001 0.00001 0.00000 1.90843 + A1 1.98544 -0.00157 -0.00037 -0.00064 -0.00101 1.98442 + A2 1.92891 -0.00162 -0.00042 -0.00047 -0.00090 1.92801 + A3 1.96268 -0.00257 -0.00050 -0.00067 -0.00118 1.96150 + A4 2.04211 -0.00085 -0.00017 0.00002 -0.00016 2.04195 + A5 1.89184 0.00020 -0.00003 -0.00054 -0.00057 1.89127 + A6 1.90658 -0.00279 -0.00052 0.00072 0.00021 1.90679 + A7 1.95358 -0.00004 0.00007 0.00008 0.00015 1.95373 + A8 1.89099 -0.00003 0.00003 0.00004 0.00007 1.89106 + A9 1.89872 -0.00009 0.00012 -0.00005 0.00007 1.89879 + D1 1.22745 -0.00914 0.00000 0.00000 0.00000 1.22745 + D2 -0.93678 -0.00492 0.00085 -0.00055 0.00031 -0.93647 + D3 -0.99977 -0.00300 0.00136 0.00182 0.00318 -0.99659 + D4 3.11919 0.00121 0.00221 0.00128 0.00349 3.12268 + D5 -0.66895 0.00155 0.00000 0.00000 0.00000 -0.66895 + D6 1.42467 0.00139 0.00021 0.00002 0.00022 1.42489 + D7 1.48778 -0.00117 -0.00062 -0.00010 -0.00072 1.48707 + D8 -2.70179 -0.00133 -0.00041 -0.00009 -0.00049 -2.70229 + Item Value Threshold Converged? + Maximum Force 0.000083 0.000450 YES + RMS Force 0.000039 0.000300 YES + Maximum Displacement 0.002526 0.001800 NO + RMS Displacement 0.000995 0.001200 YES + Predicted change in Energy=-2.708745D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:32:33 2024, MaxMem= 24159191040 cpu: 0.7 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.298748 0.147888 -0.029681 + 2 7 0 0.014815 0.375641 -0.482938 + 3 7 0 0.986609 -0.585456 -0.137523 + 4 1 0 -1.409408 0.259237 0.973750 + 5 1 0 -1.634132 -0.743746 -0.355861 + 6 1 0 0.311297 1.280468 -0.154697 + 7 1 0 0.851529 -0.940645 0.807470 + 8 1 0 0.917421 -1.355341 -0.787436 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.408106 0.000000 + 3 N 2.402557 1.409753 0.000000 + 4 H 1.015636 2.040564 2.772964 0.000000 + 5 H 1.006920 1.997049 2.634580 1.680577 0.000000 + 6 H 1.972463 1.007152 1.984444 2.297200 2.814712 + 7 H 2.551355 2.024315 1.018536 2.564994 2.751476 + 8 H 2.783037 1.975783 1.009899 3.335081 2.659084 + 6 7 8 + 6 H 0.000000 + 7 H 2.480112 0.000000 + 8 H 2.777632 1.649254 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 5.03D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.196335 -0.173261 -0.022969 + 2 7 0 0.004964 0.548311 -0.160720 + 3 7 0 1.204481 -0.156480 0.066953 + 4 1 0 -1.414970 -0.422617 0.936998 + 5 1 0 -1.200011 -0.971408 -0.636839 + 6 1 0 -0.032473 1.346743 0.452029 + 7 1 0 1.117679 -0.816402 0.837917 + 8 1 0 1.438002 -0.666304 -0.772954 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.3695672 10.0414876 8.9839390 + Leave Link 202 at Wed Nov 27 13:32:33 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.7673625002 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020297726 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.7653327276 Hartrees. + Leave Link 301 at Wed Nov 27 13:32:33 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.61D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:32:33 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:32:33 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000066 0.000046 -0.000054 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:32:34 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258263. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.205168692845 + DIIS: error= 6.37D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.205168692845 IErMin= 1 ErrMin= 6.37D-05 + ErrMax= 6.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-07 BMatP= 9.60D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=8.24D-06 MaxDP=1.38D-04 OVMax= 3.60D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -167.205169765735 Delta-E= -0.000001072890 Rises=F Damp=F + DIIS: error= 1.14D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.205169765735 IErMin= 2 ErrMin= 1.14D-05 + ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 9.60D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.996D-01 0.110D+01 + Coeff: -0.996D-01 0.110D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=2.84D-06 MaxDP=5.65D-05 DE=-1.07D-06 OVMax= 1.27D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -167.205169814558 Delta-E= -0.000000048823 Rises=F Damp=F + DIIS: error= 9.38D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.205169814558 IErMin= 3 ErrMin= 9.38D-06 + ErrMax= 9.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 3.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.701D-01 0.498D+00 0.572D+00 + Coeff: -0.701D-01 0.498D+00 0.572D+00 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=7.89D-07 MaxDP=1.78D-05 DE=-4.88D-08 OVMax= 3.50D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -167.205169828866 Delta-E= -0.000000014307 Rises=F Damp=F + DIIS: error= 1.78D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.205169828866 IErMin= 4 ErrMin= 1.78D-06 + ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-10 BMatP= 1.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.912D-02-0.127D+00 0.623D-01 0.106D+01 + Coeff: 0.912D-02-0.127D+00 0.623D-01 0.106D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=5.51D-07 MaxDP=9.76D-06 DE=-1.43D-08 OVMax= 2.17D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.205169830074 Delta-E= -0.000000001209 Rises=F Damp=F + DIIS: error= 5.70D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.205169830074 IErMin= 5 ErrMin= 5.70D-07 + ErrMax= 5.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-11 BMatP= 7.09D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.640D-02-0.681D-01-0.348D-02 0.378D+00 0.688D+00 + Coeff: 0.640D-02-0.681D-01-0.348D-02 0.378D+00 0.688D+00 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=1.09D-07 MaxDP=1.89D-06 DE=-1.21D-09 OVMax= 4.23D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -167.205169830155 Delta-E= -0.000000000081 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.205169830155 IErMin= 6 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-12 BMatP= 6.59D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.479D-04 0.256D-02-0.773D-02-0.557D-01 0.143D+00 0.917D+00 + Coeff: 0.479D-04 0.256D-02-0.773D-02-0.557D-01 0.143D+00 0.917D+00 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=6.22D-08 MaxDP=1.30D-06 DE=-8.10D-11 OVMax= 2.51D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.205169830166 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 5.69D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.205169830166 IErMin= 7 ErrMin= 5.69D-08 + ErrMax= 5.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-13 BMatP= 5.19D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.770D-03 0.855D-02-0.744D-03-0.584D-01-0.566D-01 0.170D+00 + Coeff-Com: 0.938D+00 + Coeff: -0.770D-03 0.855D-02-0.744D-03-0.584D-01-0.566D-01 0.170D+00 + Coeff: 0.938D+00 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=2.41D-08 MaxDP=5.51D-07 DE=-1.10D-11 OVMax= 1.02D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -167.205169830171 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 6.47D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.205169830171 IErMin= 8 ErrMin= 6.47D-09 + ErrMax= 6.47D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-14 BMatP= 5.01D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.520D-04-0.800D-03 0.904D-03 0.786D-02-0.381D-02-0.695D-01 + Coeff-Com: -0.841D-01 0.115D+01 + Coeff: 0.520D-04-0.800D-03 0.904D-03 0.786D-02-0.381D-02-0.695D-01 + Coeff: -0.841D-01 0.115D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=6.16D-09 MaxDP=1.20D-07 DE=-4.43D-12 OVMax= 2.71D-07 + + SCF Done: E(RwB97XD) = -167.205169830 A.U. after 8 cycles + NFock= 8 Conv=0.62D-08 -V/T= 2.0043 + KE= 1.664810349133D+02 PE=-5.607126371956D+02 EE= 1.422610997245D+02 + Leave Link 502 at Wed Nov 27 13:32:36 2024, MaxMem= 24159191040 cpu: 33.2 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:32:36 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:32:36 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:32:37 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-7.21754530D-02-8.20366340D-01 5.10614845D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.001866602 0.012936647 0.001160635 + 2 7 -0.001455906 -0.007646463 -0.008041820 + 3 7 0.001558270 0.003634437 0.005776418 + 4 1 0.001930828 -0.008746715 0.001193396 + 5 1 0.000005687 -0.000012092 0.000003472 + 6 1 -0.000024198 0.000022452 -0.000003017 + 7 1 -0.000148195 -0.000183312 -0.000092005 + 8 1 0.000000116 -0.000004953 0.000002919 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012936647 RMS 0.004223812 + Leave Link 716 at Wed Nov 27 13:32:37 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009113685 RMS 0.002459737 + Search for a local minimum. + Step number 4 out of a maximum of 34 on scan point 5 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .12650D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -3.10D-07 DEPred=-2.71D-07 R= 1.14D+00 + Trust test= 1.14D+00 RLast= 5.24D-03 DXMaxT set to 3.60D-01 + ITU= 0 1 1 0 + Eigenvalues --- 0.01129 0.02133 0.04207 0.11523 0.14502 + Eigenvalues --- 0.15740 0.20368 0.20940 0.32721 0.37311 + Eigenvalues --- 0.40274 0.42977 0.43729 0.45758 0.46011 + Eigenvalues --- 0.463291000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 + RFO step: Lambda=-4.60255894D-06. + NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 8.38D-06 SmlDif= 1.00D-05 + RMS Error= 0.8872330819D-04 NUsed= 3 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 1.38047 -0.41020 0.02973 + Iteration 1 RMS(Cart)= 0.00023548 RMS(Int)= 0.00000139 + Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000138 + Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000070 + ITry= 1 IFail=0 DXMaxC= 6.09D-04 DCOld= 1.00D+10 DXMaxT= 3.60D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66093 0.00002 0.00022 -0.00005 0.00017 2.66111 + R2 1.91927 0.00001 0.00005 0.00001 0.00006 1.91933 + R3 1.90280 0.00001 0.00006 -0.00001 0.00005 1.90285 + R4 2.66405 0.00002 -0.00002 -0.00003 -0.00005 2.66400 + R5 1.90324 0.00001 0.00003 -0.00001 0.00002 1.90326 + R6 1.92475 0.00000 0.00000 0.00000 0.00000 1.92476 + R7 1.90843 0.00000 0.00000 0.00000 0.00000 1.90844 + A1 1.98442 -0.00154 -0.00026 -0.00001 -0.00028 1.98414 + A2 1.92801 -0.00159 -0.00020 -0.00003 -0.00023 1.92779 + A3 1.96150 -0.00257 -0.00028 -0.00003 -0.00031 1.96119 + A4 2.04195 -0.00085 0.00000 0.00004 0.00004 2.04199 + A5 1.89127 0.00025 -0.00021 0.00005 -0.00016 1.89111 + A6 1.90679 -0.00283 0.00025 0.00003 0.00028 1.90707 + A7 1.95373 -0.00004 0.00004 -0.00001 0.00003 1.95376 + A8 1.89106 -0.00004 0.00002 0.00000 0.00002 1.89108 + A9 1.89879 -0.00009 -0.00001 -0.00002 -0.00003 1.89876 + D1 1.22745 -0.00911 0.00000 0.00000 0.00000 1.22745 + D2 -0.93647 -0.00488 -0.00016 -0.00012 -0.00028 -0.93675 + D3 -0.99659 -0.00305 0.00077 0.00006 0.00083 -0.99576 + D4 3.12268 0.00118 0.00061 -0.00005 0.00055 3.12323 + D5 -0.66895 0.00154 0.00000 0.00000 0.00000 -0.66894 + D6 1.42489 0.00138 0.00002 -0.00002 -0.00001 1.42488 + D7 1.48707 -0.00116 -0.00007 0.00013 0.00005 1.48712 + D8 -2.70229 -0.00132 -0.00005 0.00010 0.00005 -2.70224 + Item Value Threshold Converged? + Maximum Force 0.000026 0.000450 YES + RMS Force 0.000013 0.000300 YES + Maximum Displacement 0.000609 0.001800 YES + RMS Displacement 0.000236 0.001200 YES + Predicted change in Energy=-4.791870D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4081 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.0156 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0069 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4098 -DE/DX = 0.0 ! + ! R5 R(2,6) 1.0072 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0185 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0099 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 113.699 -DE/DX = -0.0015 ! + ! A2 A(2,1,5) 110.467 -DE/DX = -0.0016 ! + ! A3 A(4,1,5) 112.3855 -DE/DX = -0.0026 ! + ! A4 A(1,2,3) 116.9951 -DE/DX = -0.0008 ! + ! A5 A(1,2,6) 108.3617 -DE/DX = 0.0002 ! + ! A6 A(3,2,6) 109.2509 -DE/DX = -0.0028 ! + ! A7 A(2,3,7) 111.9407 -DE/DX = 0.0 ! + ! A8 A(2,3,8) 108.3498 -DE/DX = 0.0 ! + ! A9 A(7,3,8) 108.7926 -DE/DX = -0.0001 ! + ! D1 D(4,1,2,3) 70.3277 -DE/DX = -0.0091 ! + ! D2 D(4,1,2,6) -53.6558 -DE/DX = -0.0049 ! + ! D3 D(5,1,2,3) -57.1002 -DE/DX = -0.0031 ! + ! D4 D(5,1,2,6) 178.9163 -DE/DX = 0.0012 ! + ! D5 D(1,2,3,7) -38.3277 -DE/DX = 0.0015 ! + ! D6 D(1,2,3,8) 81.64 -DE/DX = 0.0014 ! + ! D7 D(6,2,3,7) 85.2027 -DE/DX = -0.0012 ! + ! D8 D(6,2,3,8) -154.8296 -DE/DX = -0.0013 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02553425 RMS(Int)= 0.01859874 + Iteration 2 RMS(Cart)= 0.00071843 RMS(Int)= 0.01858017 + Iteration 3 RMS(Cart)= 0.00001647 RMS(Int)= 0.01858017 + Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.01858017 + Iteration 1 RMS(Cart)= 0.01085208 RMS(Int)= 0.00828493 + Iteration 2 RMS(Cart)= 0.00491985 RMS(Int)= 0.00923263 + Iteration 3 RMS(Cart)= 0.00235243 RMS(Int)= 0.01023321 + Iteration 4 RMS(Cart)= 0.00116500 RMS(Int)= 0.01081328 + Iteration 5 RMS(Cart)= 0.00058817 RMS(Int)= 0.01112023 + Iteration 6 RMS(Cart)= 0.00029983 RMS(Int)= 0.01127889 + Iteration 7 RMS(Cart)= 0.00015356 RMS(Int)= 0.01136032 + Iteration 8 RMS(Cart)= 0.00007883 RMS(Int)= 0.01140204 + Iteration 9 RMS(Cart)= 0.00004051 RMS(Int)= 0.01142343 + Iteration 10 RMS(Cart)= 0.00002083 RMS(Int)= 0.01143439 + Iteration 11 RMS(Cart)= 0.00001071 RMS(Int)= 0.01144002 + Iteration 12 RMS(Cart)= 0.00000551 RMS(Int)= 0.01144291 + Iteration 13 RMS(Cart)= 0.00000283 RMS(Int)= 0.01144439 + Iteration 14 RMS(Cart)= 0.00000146 RMS(Int)= 0.01144516 + Iteration 15 RMS(Cart)= 0.00000075 RMS(Int)= 0.01144555 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:32:37 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.290311 0.131360 -0.024108 + 2 7 0 0.027118 0.369859 -0.460619 + 3 7 0 1.004817 -0.594481 -0.141989 + 4 1 0 -1.461345 0.331990 0.957190 + 5 1 0 -1.631700 -0.764104 -0.333251 + 6 1 0 0.291696 1.289463 -0.146261 + 7 1 0 0.867084 -0.977346 0.791799 + 8 1 0 0.932022 -1.348694 -0.809678 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.408206 0.000000 + 3 N 2.410052 1.409742 0.000000 + 4 H 1.016095 2.056001 2.854557 0.000000 + 5 H 1.006961 2.013398 2.648881 1.701669 0.000000 + 6 H 1.964400 1.007221 2.014400 2.281997 2.819850 + 7 H 2.559157 2.022142 1.018586 2.676433 2.748659 + 8 H 2.783243 1.973353 1.009923 3.416830 2.672339 + 6 7 8 + 6 H 0.000000 + 7 H 2.519811 0.000000 + 8 H 2.794640 1.645250 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 6.16D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.193795 -0.182222 -0.026665 + 2 7 0 0.007829 0.538512 -0.166969 + 3 7 0 1.213928 -0.150298 0.074363 + 4 1 0 -1.503729 -0.319589 0.931208 + 5 1 0 -1.199386 -1.015938 -0.591339 + 6 1 0 -0.067219 1.370668 0.395505 + 7 1 0 1.128208 -0.799512 0.854550 + 8 1 0 1.446387 -0.677572 -0.755028 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.8286171 9.9476452 8.9060243 + Leave Link 202 at Wed Nov 27 13:32:37 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6159305236 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020033796 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6139271440 Hartrees. + Leave Link 301 at Wed Nov 27 13:32:37 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.66D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:32:37 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:32:37 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999829 0.018188 0.003144 -0.000934 Ang= 2.12 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.267806813918 + Leave Link 401 at Wed Nov 27 13:32:37 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258221. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.200774287833 + DIIS: error= 2.29D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.200774287833 IErMin= 1 ErrMin= 2.29D-03 + ErrMax= 2.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 1.41D-03 + IDIUse=3 WtCom= 9.77D-01 WtEn= 2.29D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.782 Goal= None Shift= 0.000 + GapD= 0.782 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.01D-04 MaxDP=5.50D-03 OVMax= 1.26D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.202371961489 Delta-E= -0.001597673656 Rises=F Damp=F + DIIS: error= 4.62D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.202371961489 IErMin= 2 ErrMin= 4.62D-04 + ErrMax= 4.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-05 BMatP= 1.41D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.62D-03 + Coeff-Com: -0.124D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.123D+00 0.112D+01 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=9.87D-05 MaxDP=2.09D-03 DE=-1.60D-03 OVMax= 4.03D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.202449252242 Delta-E= -0.000077290753 Rises=F Damp=F + DIIS: error= 1.76D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.202449252242 IErMin= 3 ErrMin= 1.76D-04 + ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-06 BMatP= 3.86D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 + Coeff-Com: -0.584D-01 0.401D+00 0.657D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.582D-01 0.400D+00 0.658D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=2.38D-05 MaxDP=4.50D-04 DE=-7.73D-05 OVMax= 9.81D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.202457576637 Delta-E= -0.000008324395 Rises=F Damp=F + DIIS: error= 6.01D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.202457576637 IErMin= 4 ErrMin= 6.01D-05 + ErrMax= 6.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 9.54D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.111D-01-0.139D+00 0.164D+00 0.964D+00 + Coeff: 0.111D-01-0.139D+00 0.164D+00 0.964D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=1.83D-05 MaxDP=2.99D-04 DE=-8.32D-06 OVMax= 6.61D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.202459093546 Delta-E= -0.000001516909 Rises=F Damp=F + DIIS: error= 1.89D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.202459093546 IErMin= 5 ErrMin= 1.89D-05 + ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-08 BMatP= 1.05D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.583D-02-0.616D-01 0.320D-01 0.344D+00 0.680D+00 + Coeff: 0.583D-02-0.616D-01 0.320D-01 0.344D+00 0.680D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=3.72D-06 MaxDP=6.25D-05 DE=-1.52D-06 OVMax= 1.33D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.202471499912 Delta-E= -0.000012406366 Rises=F Damp=F + DIIS: error= 2.14D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.202471499912 IErMin= 1 ErrMin= 2.14D-05 + ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-08 BMatP= 8.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=3.72D-06 MaxDP=6.25D-05 DE=-1.24D-05 OVMax= 8.37D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.202471551374 Delta-E= -0.000000051462 Rises=F Damp=F + DIIS: error= 6.40D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.202471551374 IErMin= 2 ErrMin= 6.40D-06 + ErrMax= 6.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-09 BMatP= 8.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.726D-01 0.927D+00 + Coeff: 0.726D-01 0.927D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=1.08D-06 MaxDP=1.68D-05 DE=-5.15D-08 OVMax= 3.83D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.202471554763 Delta-E= -0.000000003389 Rises=F Damp=F + DIIS: error= 5.93D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.202471554763 IErMin= 3 ErrMin= 5.93D-06 + ErrMax= 5.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-09 BMatP= 6.79D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.412D-01 0.460D+00 0.581D+00 + Coeff: -0.412D-01 0.460D+00 0.581D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=4.33D-07 MaxDP=7.59D-06 DE=-3.39D-09 OVMax= 1.66D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.202471558720 Delta-E= -0.000000003957 Rises=F Damp=F + DIIS: error= 5.00D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.202471558720 IErMin= 4 ErrMin= 5.00D-07 + ErrMax= 5.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-11 BMatP= 4.80D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.649D-02 0.156D-01 0.587D-01 0.932D+00 + Coeff: -0.649D-02 0.156D-01 0.587D-01 0.932D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=2.36D-07 MaxDP=4.63D-06 DE=-3.96D-09 OVMax= 9.99D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.202471558903 Delta-E= -0.000000000183 Rises=F Damp=F + DIIS: error= 2.51D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.202471558903 IErMin= 5 ErrMin= 2.51D-07 + ErrMax= 2.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 6.65D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.793D-02-0.115D+00-0.128D+00 0.379D+00 0.856D+00 + Coeff: 0.793D-02-0.115D+00-0.128D+00 0.379D+00 0.856D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=1.59D-07 MaxDP=3.24D-06 DE=-1.83D-10 OVMax= 7.18D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.202471558961 Delta-E= -0.000000000058 Rises=F Damp=F + DIIS: error= 6.45D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.202471558961 IErMin= 6 ErrMin= 6.45D-08 + ErrMax= 6.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 2.31D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.192D-02-0.204D-01-0.261D-01-0.206D-01 0.154D+00 0.911D+00 + Coeff: 0.192D-02-0.204D-01-0.261D-01-0.206D-01 0.154D+00 0.911D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=3.59D-08 MaxDP=6.45D-07 DE=-5.83D-11 OVMax= 1.68D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -167.202471558964 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.94D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.202471558964 IErMin= 7 ErrMin= 1.94D-08 + ErrMax= 1.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-14 BMatP= 1.03D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.537D-03 0.830D-02 0.897D-02-0.342D-01-0.616D-01 0.378D-01 + Coeff-Com: 0.104D+01 + Coeff: -0.537D-03 0.830D-02 0.897D-02-0.342D-01-0.616D-01 0.378D-01 + Coeff: 0.104D+01 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=1.07D-08 MaxDP=1.43D-07 DE=-2.79D-12 OVMax= 5.42D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -167.202471558963 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 4.54D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -167.202471558964 IErMin= 8 ErrMin= 4.54D-09 + ErrMax= 4.54D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-15 BMatP= 5.32D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.956D-04 0.103D-02 0.134D-02 0.147D-02-0.803D-02-0.564D-01 + Coeff-Com: 0.402D-01 0.102D+01 + Coeff: -0.956D-04 0.103D-02 0.134D-02 0.147D-02-0.803D-02-0.564D-01 + Coeff: 0.402D-01 0.102D+01 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=2.39D-09 MaxDP=3.81D-08 DE= 1.14D-12 OVMax= 1.12D-07 + + SCF Done: E(RwB97XD) = -167.202471559 A.U. after 13 cycles + NFock= 13 Conv=0.24D-08 -V/T= 2.0045 + KE= 1.664590697280D+02 PE=-5.604179892255D+02 EE= 1.421425207946D+02 + Leave Link 502 at Wed Nov 27 13:32:40 2024, MaxMem= 24159191040 cpu: 39.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:32:40 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:32:40 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:32:41 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-1.35233763D-01-7.68054844D-01 5.35136513D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.003042005 0.013614158 0.000367458 + 2 7 -0.005387612 -0.008345056 -0.010960339 + 3 7 -0.000230824 0.006377143 0.008447782 + 4 1 0.003491014 -0.011280352 0.000203034 + 5 1 0.000866916 0.001191852 0.001349796 + 6 1 0.004041236 -0.002345354 0.000840678 + 7 1 0.000231691 0.000265982 0.000333581 + 8 1 0.000029583 0.000521627 -0.000581989 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013614158 RMS 0.005371495 + Leave Link 716 at Wed Nov 27 13:32:41 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.012968448 RMS 0.003803512 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 6 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16102D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.01130 0.02123 0.04209 0.11609 0.14440 + Eigenvalues --- 0.15699 0.20364 0.20944 0.32655 0.37275 + Eigenvalues --- 0.40248 0.42976 0.43722 0.45759 0.46004 + Eigenvalues --- 0.463271000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-4.32424024D-04 EMin= 1.12967553D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02072559 RMS(Int)= 0.00054304 + Iteration 2 RMS(Cart)= 0.00047857 RMS(Int)= 0.00018203 + Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00018203 + Iteration 1 RMS(Cart)= 0.00004203 RMS(Int)= 0.00003202 + Iteration 2 RMS(Cart)= 0.00001812 RMS(Int)= 0.00003566 + Iteration 3 RMS(Cart)= 0.00000839 RMS(Int)= 0.00003929 + Iteration 4 RMS(Cart)= 0.00000408 RMS(Int)= 0.00004131 + Iteration 5 RMS(Cart)= 0.00000204 RMS(Int)= 0.00004235 + Iteration 6 RMS(Cart)= 0.00000104 RMS(Int)= 0.00004288 + Iteration 7 RMS(Cart)= 0.00000053 RMS(Int)= 0.00004314 + ITry= 1 IFail=0 DXMaxC= 4.06D-02 DCOld= 1.00D+10 DXMaxT= 3.60D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66112 -0.00123 0.00000 0.00298 0.00298 2.66410 + R2 1.92014 -0.00262 0.00000 -0.00422 -0.00422 1.91592 + R3 1.90288 -0.00177 0.00000 -0.00245 -0.00245 1.90043 + R4 2.66403 -0.00303 0.00000 -0.00173 -0.00173 2.66230 + R5 1.90337 -0.00082 0.00000 -0.00033 -0.00033 1.90304 + R6 1.92485 0.00017 0.00000 0.00000 0.00000 1.92484 + R7 1.90848 -0.00001 0.00000 -0.00037 -0.00037 1.90810 + A1 2.00799 -0.00240 0.00000 -0.01076 -0.01100 1.99699 + A2 1.95263 -0.00194 0.00000 -0.01076 -0.01101 1.94162 + A3 1.99875 -0.00302 0.00000 -0.01326 -0.01364 1.98512 + A4 2.05207 -0.00254 0.00000 -0.01083 -0.01102 2.04105 + A5 1.87930 0.00423 0.00000 0.01423 0.01374 1.89304 + A6 1.95178 -0.00704 0.00000 -0.03478 -0.03483 1.91694 + A7 1.95039 0.00026 0.00000 0.00446 0.00441 1.95480 + A8 1.88750 -0.00063 0.00000 0.00261 0.00255 1.89005 + A9 1.89192 0.00059 0.00000 0.00797 0.00785 1.89978 + D1 1.36708 -0.01297 0.00000 0.00000 0.00000 1.36708 + D2 -0.85561 -0.00502 0.00000 0.04394 0.04423 -0.81138 + D3 -0.95327 -0.00418 0.00000 0.04108 0.04080 -0.91247 + D4 3.10723 0.00377 0.00000 0.08502 0.08503 -3.09092 + D5 -0.66895 0.00118 0.00000 0.00000 0.00000 -0.66895 + D6 1.41206 0.00166 0.00000 0.01416 0.01404 1.42610 + D7 1.51835 -0.00151 0.00000 -0.02126 -0.02092 1.49742 + D8 -2.68383 -0.00103 0.00000 -0.00709 -0.00688 -2.69071 + Item Value Threshold Converged? + Maximum Force 0.003476 0.000450 NO + RMS Force 0.001610 0.000300 NO + Maximum Displacement 0.040565 0.001800 NO + RMS Displacement 0.020737 0.001200 NO + Predicted change in Energy=-2.196683D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:32:41 2024, MaxMem= 24159191040 cpu: 0.7 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.296466 0.132402 -0.032909 + 2 7 0 0.021153 0.376253 -0.470974 + 3 7 0 0.991931 -0.590860 -0.143750 + 4 1 0 -1.456974 0.336967 0.947045 + 5 1 0 -1.610233 -0.781261 -0.312431 + 6 1 0 0.309063 1.278661 -0.129051 + 7 1 0 0.851365 -0.971770 0.790413 + 8 1 0 0.929543 -1.342345 -0.815259 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.409782 0.000000 + 3 N 2.402531 1.408827 0.000000 + 4 H 1.013863 2.048703 2.836870 0.000000 + 5 H 1.005665 2.006588 2.614568 1.691213 0.000000 + 6 H 1.975064 1.007047 1.990385 2.272368 2.821454 + 7 H 2.551515 2.024232 1.018584 2.658148 2.704075 + 8 H 2.782458 1.974153 1.009726 3.408998 2.649173 + 6 7 8 + 6 H 0.000000 + 7 H 2.490772 0.000000 + 8 H 2.779487 1.649734 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 4.13D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.193478 -0.181706 -0.030529 + 2 7 0 0.007129 0.543970 -0.169899 + 3 7 0 1.206563 -0.153269 0.075068 + 4 1 0 -1.494050 -0.314473 0.928610 + 5 1 0 -1.170657 -1.030846 -0.568864 + 6 1 0 -0.041736 1.357908 0.421083 + 7 1 0 1.117622 -0.803693 0.853881 + 8 1 0 1.447316 -0.671858 -0.757188 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.5174794 10.0216550 8.9526692 + Leave Link 202 at Wed Nov 27 13:32:41 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.7202946754 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020160078 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.7182786676 Hartrees. + Leave Link 301 at Wed Nov 27 13:32:41 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.62D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:32:41 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:32:41 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000823 0.000335 0.000442 Ang= -0.11 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.267716922921 + Leave Link 401 at Wed Nov 27 13:32:41 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258221. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.202331474836 + DIIS: error= 1.02D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.202331474836 IErMin= 1 ErrMin= 1.02D-03 + ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-04 BMatP= 3.26D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.777 Goal= None Shift= 0.000 + GapD= 0.777 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.60D-04 MaxDP=2.44D-03 OVMax= 6.56D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.202697516939 Delta-E= -0.000366042104 Rises=F Damp=F + DIIS: error= 2.22D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.202697516939 IErMin= 2 ErrMin= 2.22D-04 + ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-06 BMatP= 3.26D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 + Coeff-Com: -0.121D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.121D+00 0.112D+01 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=5.01D-05 MaxDP=9.48D-04 DE=-3.66D-04 OVMax= 2.23D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.202716386115 Delta-E= -0.000018869176 Rises=F Damp=F + DIIS: error= 5.87D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.202716386115 IErMin= 3 ErrMin= 5.87D-05 + ErrMax= 5.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-07 BMatP= 8.34D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.247D-01 0.959D-01 0.929D+00 + Coeff: -0.247D-01 0.959D-01 0.929D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=1.51D-05 MaxDP=2.50D-04 DE=-1.89D-05 OVMax= 5.39D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.202717345461 Delta-E= -0.000000959346 Rises=F Damp=F + DIIS: error= 3.31D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.202717345461 IErMin= 4 ErrMin= 3.31D-05 + ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 6.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.393D-02-0.840D-01 0.331D+00 0.749D+00 + Coeff: 0.393D-02-0.840D-01 0.331D+00 0.749D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=5.75D-06 MaxDP=1.13D-04 DE=-9.59D-07 OVMax= 2.25D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.202731636789 Delta-E= -0.000014291328 Rises=F Damp=F + DIIS: error= 2.63D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.202731636789 IErMin= 1 ErrMin= 2.63D-05 + ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 1.13D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=5.75D-06 MaxDP=1.13D-04 DE=-1.43D-05 OVMax= 1.04D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -167.202731692416 Delta-E= -0.000000055627 Rises=F Damp=F + DIIS: error= 1.55D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.202731692416 IErMin= 2 ErrMin= 1.55D-05 + ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-08 BMatP= 1.13D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.282D+00 0.718D+00 + Coeff: 0.282D+00 0.718D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=1.24D-06 MaxDP=2.44D-05 DE=-5.56D-08 OVMax= 5.08D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.202731710964 Delta-E= -0.000000018548 Rises=F Damp=F + DIIS: error= 8.17D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.202731710964 IErMin= 3 ErrMin= 8.17D-06 + ErrMax= 8.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-09 BMatP= 3.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.371D-01 0.331D+00 0.706D+00 + Coeff: -0.371D-01 0.331D+00 0.706D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=6.19D-07 MaxDP=1.14D-05 DE=-1.85D-08 OVMax= 2.50D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.202731718000 Delta-E= -0.000000007036 Rises=F Damp=F + DIIS: error= 6.00D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.202731718000 IErMin= 4 ErrMin= 6.00D-07 + ErrMax= 6.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-11 BMatP= 8.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.975D-02 0.129D-01 0.637D-01 0.933D+00 + Coeff: -0.975D-02 0.129D-01 0.637D-01 0.933D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=2.21D-07 MaxDP=4.12D-06 DE=-7.04D-09 OVMax= 9.50D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.202731718186 Delta-E= -0.000000000186 Rises=F Damp=F + DIIS: error= 2.11D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.202731718186 IErMin= 5 ErrMin= 2.11D-07 + ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 6.57D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.455D-02-0.468D-01-0.958D-01 0.825D-01 0.106D+01 + Coeff: 0.455D-02-0.468D-01-0.958D-01 0.825D-01 0.106D+01 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=1.35D-07 MaxDP=2.49D-06 DE=-1.86D-10 OVMax= 5.96D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.202731718225 Delta-E= -0.000000000039 Rises=F Damp=F + DIIS: error= 8.30D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.202731718225 IErMin= 6 ErrMin= 8.30D-08 + ErrMax= 8.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-12 BMatP= 1.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D-02-0.201D-01-0.439D-01-0.442D-01 0.416D+00 0.689D+00 + Coeff: 0.259D-02-0.201D-01-0.439D-01-0.442D-01 0.416D+00 0.689D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=2.52D-08 MaxDP=5.08D-07 DE=-3.95D-11 OVMax= 1.15D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.202731718227 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.92D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.202731718227 IErMin= 7 ErrMin= 1.92D-08 + ErrMax= 1.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-14 BMatP= 2.01D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.322D-03 0.382D-02 0.804D-02-0.959D-02-0.881D-01 0.460D-01 + Coeff-Com: 0.104D+01 + Coeff: -0.322D-03 0.382D-02 0.804D-02-0.959D-02-0.881D-01 0.460D-01 + Coeff: 0.104D+01 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=9.54D-09 MaxDP=1.74D-07 DE=-1.39D-12 OVMax= 4.52D-07 + + SCF Done: E(RwB97XD) = -167.202731718 A.U. after 11 cycles + NFock= 11 Conv=0.95D-08 -V/T= 2.0044 + KE= 1.664779910031D+02 PE=-5.606281432342D+02 EE= 1.422291418453D+02 + Leave Link 502 at Wed Nov 27 13:32:43 2024, MaxMem= 24159191040 cpu: 35.4 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:32:44 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:32:44 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:32:45 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-1.06457770D-01-7.78238186D-01 5.61077258D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.003207335 0.015357431 -0.000411426 + 2 7 -0.001736005 -0.008770785 -0.009741987 + 3 7 0.001520483 0.004261242 0.007095263 + 4 1 0.002884435 -0.010326981 0.002490005 + 5 1 0.000264247 -0.000133090 0.000320093 + 6 1 0.000335766 -0.000381031 0.000343397 + 7 1 -0.000073602 -0.000065219 -0.000037511 + 8 1 0.000012011 0.000058432 -0.000057834 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.015357431 RMS 0.005056831 + Leave Link 716 at Wed Nov 27 13:32:45 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.011306982 RMS 0.003039468 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 6 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .18179D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -2.60D-04 DEPred=-2.20D-04 R= 1.18D+00 + TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 6.0493D-01 3.4998D-01 + Trust test= 1.18D+00 RLast= 1.17D-01 DXMaxT set to 3.60D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00912 0.02124 0.04185 0.11641 0.14430 + Eigenvalues --- 0.15736 0.20366 0.21010 0.32770 0.37338 + Eigenvalues --- 0.40248 0.43021 0.43794 0.45753 0.46191 + Eigenvalues --- 0.462921000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-2.07287967D-05 EMin= 9.11615075D-03 + Quartic linear search produced a step of 0.23932. + Iteration 1 RMS(Cart)= 0.01155528 RMS(Int)= 0.00022043 + Iteration 2 RMS(Cart)= 0.00016746 RMS(Int)= 0.00011041 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011041 + Iteration 1 RMS(Cart)= 0.00002239 RMS(Int)= 0.00001456 + Iteration 2 RMS(Cart)= 0.00000788 RMS(Int)= 0.00001614 + Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00001733 + Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00001781 + ITry= 1 IFail=0 DXMaxC= 2.78D-02 DCOld= 1.00D+10 DXMaxT= 3.60D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66410 -0.00005 0.00071 0.00450 0.00521 2.66932 + R2 1.91592 -0.00013 -0.00101 0.00177 0.00076 1.91668 + R3 1.90043 -0.00005 -0.00059 0.00148 0.00089 1.90132 + R4 2.66230 -0.00029 -0.00041 0.00021 -0.00020 2.66209 + R5 1.90304 -0.00013 -0.00008 0.00036 0.00028 1.90333 + R6 1.92484 0.00000 0.00000 0.00000 -0.00001 1.92484 + R7 1.90810 -0.00001 -0.00009 -0.00005 -0.00014 1.90796 + A1 1.99699 -0.00201 -0.00263 -0.00577 -0.00861 1.98838 + A2 1.94162 -0.00212 -0.00263 -0.00616 -0.00901 1.93261 + A3 1.98512 -0.00291 -0.00326 -0.00767 -0.01128 1.97384 + A4 2.04105 -0.00107 -0.00264 -0.00101 -0.00373 2.03732 + A5 1.89304 0.00058 0.00329 -0.00553 -0.00242 1.89063 + A6 1.91694 -0.00380 -0.00834 -0.00012 -0.00853 1.90841 + A7 1.95480 -0.00002 0.00105 0.00041 0.00145 1.95625 + A8 1.89005 -0.00008 0.00061 0.00023 0.00082 1.89087 + A9 1.89978 0.00002 0.00188 0.00037 0.00222 1.90199 + D1 1.36708 -0.01131 0.00000 0.00000 0.00000 1.36708 + D2 -0.81138 -0.00585 0.01059 0.00564 0.01633 -0.79505 + D3 -0.91247 -0.00338 0.00977 0.02184 0.03143 -0.88104 + D4 -3.09092 0.00208 0.02035 0.02747 0.04775 -3.04317 + D5 -0.66895 0.00175 0.00000 0.00000 0.00000 -0.66895 + D6 1.42610 0.00170 0.00336 0.00087 0.00420 1.43030 + D7 1.49742 -0.00155 -0.00501 -0.00844 -0.01336 1.48406 + D8 -2.69071 -0.00159 -0.00165 -0.00758 -0.00916 -2.69988 + Item Value Threshold Converged? + Maximum Force 0.000522 0.000450 NO + RMS Force 0.000182 0.000300 YES + Maximum Displacement 0.027840 0.001800 NO + RMS Displacement 0.011583 0.001200 NO + Predicted change in Energy=-2.339317D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:32:45 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.300367 0.135298 -0.039693 + 2 7 0 0.020746 0.379605 -0.475866 + 3 7 0 0.986910 -0.590694 -0.144907 + 4 1 0 -1.454486 0.341829 0.941290 + 5 1 0 -1.595501 -0.790949 -0.299068 + 6 1 0 0.311574 1.275350 -0.118789 + 7 1 0 0.842703 -0.971887 0.788582 + 8 1 0 0.927803 -1.340505 -0.818467 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.412541 0.000000 + 3 N 2.402035 1.408718 0.000000 + 4 H 1.014266 2.045988 2.830166 0.000000 + 5 H 1.006137 2.003424 2.594748 1.685692 0.000000 + 6 H 1.975937 1.007196 1.984662 2.261459 2.817628 + 7 H 2.550421 2.025086 1.018581 2.650707 2.675923 + 8 H 2.783743 1.974565 1.009651 3.406214 2.634170 + 6 7 8 + 6 H 0.000000 + 7 H 2.481028 0.000000 + 8 H 2.777047 1.650978 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.52D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.194954 -0.181920 -0.033780 + 2 7 0 0.007326 0.546771 -0.170907 + 3 7 0 1.204425 -0.153721 0.075572 + 4 1 0 -1.489683 -0.312019 0.927960 + 5 1 0 -1.150891 -1.042671 -0.552893 + 6 1 0 -0.039126 1.351025 0.433628 + 7 1 0 1.113592 -0.805567 0.852973 + 8 1 0 1.448526 -0.668682 -0.757868 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.3626029 10.0393607 8.9587800 + Leave Link 202 at Wed Nov 27 13:32:45 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.7142431215 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020227927 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.7122203288 Hartrees. + Leave Link 301 at Wed Nov 27 13:32:45 2024, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.60D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:32:45 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:32:45 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000165 0.000377 -0.000326 Ang= -0.06 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.268121324835 + Leave Link 401 at Wed Nov 27 13:32:45 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258249. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.202599836742 + DIIS: error= 6.09D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.202599836742 IErMin= 1 ErrMin= 6.09D-04 + ErrMax= 6.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 1.18D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.09D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.776 Goal= None Shift= 0.000 + RMSDP=9.32D-05 MaxDP=1.40D-03 OVMax= 4.24D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.202732991455 Delta-E= -0.000133154713 Rises=F Damp=F + DIIS: error= 1.36D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.202732991455 IErMin= 2 ErrMin= 1.36D-04 + ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-06 BMatP= 1.18D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 + Coeff-Com: -0.114D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.114D+00 0.111D+01 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=3.17D-05 MaxDP=6.26D-04 DE=-1.33D-04 OVMax= 1.48D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.202739553201 Delta-E= -0.000006561746 Rises=F Damp=F + DIIS: error= 7.36D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.202739553201 IErMin= 3 ErrMin= 7.36D-05 + ErrMax= 7.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 3.54D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.641D-01 0.448D+00 0.616D+00 + Coeff: -0.641D-01 0.448D+00 0.616D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=8.41D-06 MaxDP=1.83D-04 DE=-6.56D-06 OVMax= 3.57D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -167.202755774948 Delta-E= -0.000016221747 Rises=F Damp=F + DIIS: error= 2.52D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.202755774948 IErMin= 1 ErrMin= 2.52D-05 + ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 2.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=8.41D-06 MaxDP=1.83D-04 DE=-1.62D-05 OVMax= 2.32D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -167.202755912584 Delta-E= -0.000000137636 Rises=F Damp=F + DIIS: error= 2.66D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.202755912584 IErMin= 1 ErrMin= 2.52D-05 + ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 2.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.400D+00 0.600D+00 + Coeff: 0.400D+00 0.600D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=2.08D-06 MaxDP=4.35D-05 DE=-1.38D-07 OVMax= 9.14D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.202755995734 Delta-E= -0.000000083151 Rises=F Damp=F + DIIS: error= 7.40D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.202755995734 IErMin= 3 ErrMin= 7.40D-06 + ErrMax= 7.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-09 BMatP= 1.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.844D-01 0.176D+00 0.909D+00 + Coeff: -0.844D-01 0.176D+00 0.909D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=1.44D-06 MaxDP=2.57D-05 DE=-8.32D-08 OVMax= 5.95D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.202756007981 Delta-E= -0.000000012247 Rises=F Damp=F + DIIS: error= 8.60D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.202756007981 IErMin= 4 ErrMin= 8.60D-07 + ErrMax= 8.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 9.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.657D-02-0.359D-01-0.914D-01 0.113D+01 + Coeff: -0.657D-02-0.359D-01-0.914D-01 0.113D+01 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=5.45D-07 MaxDP=1.01D-05 DE=-1.22D-08 OVMax= 2.32D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.202756008688 Delta-E= -0.000000000707 Rises=F Damp=F + DIIS: error= 7.05D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.202756008688 IErMin= 5 ErrMin= 7.05D-07 + ErrMax= 7.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-11 BMatP= 2.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.904D-02-0.392D-01-0.166D+00 0.501D+00 0.695D+00 + Coeff: 0.904D-02-0.392D-01-0.166D+00 0.501D+00 0.695D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=1.61D-07 MaxDP=3.03D-06 DE=-7.07D-10 OVMax= 7.18D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.202756008795 Delta-E= -0.000000000106 Rises=F Damp=F + DIIS: error= 6.71D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.202756008795 IErMin= 6 ErrMin= 6.71D-08 + ErrMax= 6.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 7.82D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.375D-03 0.217D-02 0.415D-02-0.617D-01 0.151D-01 0.104D+01 + Coeff: 0.375D-03 0.217D-02 0.415D-02-0.617D-01 0.151D-01 0.104D+01 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=4.59D-08 MaxDP=9.37D-07 DE=-1.06D-10 OVMax= 2.04D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.202756008800 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.82D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.202756008800 IErMin= 7 ErrMin= 1.82D-08 + ErrMax= 1.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-13 BMatP= 1.48D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.852D-03 0.410D-02 0.164D-01-0.570D-01-0.680D-01 0.899D-01 + Coeff-Com: 0.102D+01 + Coeff: -0.852D-03 0.410D-02 0.164D-01-0.570D-01-0.680D-01 0.899D-01 + Coeff: 0.102D+01 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=1.58D-08 MaxDP=3.05D-07 DE=-5.54D-12 OVMax= 7.40D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -167.202756008800 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.40D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.202756008800 IErMin= 8 ErrMin= 5.40D-09 + ErrMax= 5.40D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-15 BMatP= 1.40D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.156D-03 0.597D-03 0.245D-02-0.642D-02-0.115D-01-0.293D-01 + Coeff-Com: 0.152D+00 0.892D+00 + Coeff: -0.156D-03 0.597D-03 0.245D-02-0.642D-02-0.115D-01-0.293D-01 + Coeff: 0.152D+00 0.892D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=2.89D-09 MaxDP=4.68D-08 DE=-2.84D-14 OVMax= 1.24D-07 + + SCF Done: E(RwB97XD) = -167.202756009 A.U. after 11 cycles + NFock= 11 Conv=0.29D-08 -V/T= 2.0043 + KE= 1.664801605151D+02 PE=-5.606096169635D+02 EE= 1.422144801108D+02 + Leave Link 502 at Wed Nov 27 13:32:47 2024, MaxMem= 24159191040 cpu: 37.1 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:32:47 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:32:47 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:32:48 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-8.77544646D-02-7.85719831D-01 5.77483722D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.002966026 0.014788830 -0.000256444 + 2 7 -0.001251510 -0.008515397 -0.009075276 + 3 7 0.001732490 0.003877303 0.006758348 + 4 1 0.002703010 -0.009943594 0.002591336 + 5 1 0.000036669 -0.000119756 0.000045672 + 6 1 -0.000131537 0.000094596 0.000014741 + 7 1 -0.000123086 -0.000157480 -0.000096010 + 8 1 -0.000000012 -0.000024502 0.000017633 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.014788830 RMS 0.004833530 + Leave Link 716 at Wed Nov 27 13:32:48 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.010671712 RMS 0.002874451 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 6 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .76802D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -2.43D-05 DEPred=-2.34D-05 R= 1.04D+00 + TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 6.0493D-01 1.9502D-01 + Trust test= 1.04D+00 RLast= 6.50D-02 DXMaxT set to 3.60D-01 + ITU= 1 1 0 + Eigenvalues --- 0.00850 0.02113 0.04265 0.12088 0.14485 + Eigenvalues --- 0.15748 0.20368 0.21041 0.32783 0.37484 + Eigenvalues --- 0.40454 0.43031 0.43941 0.45758 0.46243 + Eigenvalues --- 0.466731000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-6.68102130D-06. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 2.43D-05 SmlDif= 1.00D-05 + RMS Error= 0.3189835622D-03 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 1.14374 -0.14374 + Iteration 1 RMS(Cart)= 0.00251018 RMS(Int)= 0.00001803 + Iteration 2 RMS(Cart)= 0.00000897 RMS(Int)= 0.00001481 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001481 + Iteration 1 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000208 + Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000231 + Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000251 + ITry= 1 IFail=0 DXMaxC= 6.45D-03 DCOld= 1.00D+10 DXMaxT= 3.60D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66932 0.00013 0.00075 0.00092 0.00167 2.67099 + R2 1.91668 0.00007 0.00011 0.00034 0.00045 1.91713 + R3 1.90132 0.00009 0.00013 0.00035 0.00048 1.90180 + R4 2.66209 0.00013 -0.00003 -0.00007 -0.00010 2.66199 + R5 1.90333 0.00005 0.00004 0.00012 0.00016 1.90349 + R6 1.92484 -0.00001 0.00000 0.00000 0.00000 1.92484 + R7 1.90796 0.00001 -0.00002 0.00002 0.00000 1.90797 + A1 1.98838 -0.00186 -0.00124 -0.00123 -0.00250 1.98588 + A2 1.93261 -0.00191 -0.00130 -0.00094 -0.00227 1.93033 + A3 1.97384 -0.00292 -0.00162 -0.00135 -0.00302 1.97081 + A4 2.03732 -0.00094 -0.00054 0.00026 -0.00028 2.03704 + A5 1.89063 0.00020 -0.00035 -0.00091 -0.00127 1.88936 + A6 1.90841 -0.00323 -0.00123 0.00168 0.00045 1.90886 + A7 1.95625 -0.00003 0.00021 0.00009 0.00030 1.95655 + A8 1.89087 -0.00001 0.00012 -0.00001 0.00010 1.89098 + A9 1.90199 -0.00009 0.00032 -0.00024 0.00007 1.90207 + D1 1.36708 -0.01067 0.00000 0.00000 0.00000 1.36708 + D2 -0.79505 -0.00583 0.00235 -0.00171 0.00065 -0.79440 + D3 -0.88104 -0.00340 0.00452 0.00372 0.00822 -0.87283 + D4 -3.04317 0.00145 0.00686 0.00202 0.00887 -3.03431 + D5 -0.66895 0.00172 0.00000 0.00000 0.00000 -0.66894 + D6 1.43030 0.00158 0.00060 -0.00026 0.00035 1.43065 + D7 1.48406 -0.00140 -0.00192 0.00038 -0.00154 1.48252 + D8 -2.69988 -0.00154 -0.00132 0.00012 -0.00120 -2.70107 + Item Value Threshold Converged? + Maximum Force 0.000135 0.000450 YES + RMS Force 0.000077 0.000300 YES + Maximum Displacement 0.006453 0.001800 NO + RMS Displacement 0.002511 0.001200 NO + Predicted change in Energy=-1.239350D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:32:49 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.301367 0.136242 -0.041349 + 2 7 0 0.021131 0.380284 -0.476336 + 3 7 0 0.986128 -0.590959 -0.144960 + 4 1 0 -1.453938 0.342915 0.940092 + 5 1 0 -1.592087 -0.792985 -0.295993 + 6 1 0 0.311214 1.275558 -0.117231 + 7 1 0 0.840825 -0.972832 0.788083 + 8 1 0 0.927475 -1.340177 -0.819222 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.413425 0.000000 + 3 N 2.402538 1.408667 0.000000 + 4 H 1.014504 2.045359 2.829024 0.000000 + 5 H 1.006392 2.002887 2.590524 1.684417 0.000000 + 6 H 1.975909 1.007283 1.984984 2.259096 2.816626 + 7 H 2.550881 2.025236 1.018582 2.649573 2.669575 + 8 H 2.784355 1.974593 1.009652 3.405747 2.630851 + 6 7 8 + 6 H 0.000000 + 7 H 2.480996 0.000000 + 8 H 2.777524 1.651024 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.05D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.195580 -0.182039 -0.034650 + 2 7 0 0.007478 0.547262 -0.170817 + 3 7 0 1.204255 -0.153671 0.075680 + 4 1 0 -1.488728 -0.311630 0.927893 + 5 1 0 -1.146266 -1.045665 -0.548986 + 6 1 0 -0.040164 1.350430 0.435212 + 7 1 0 1.113188 -0.806186 0.852494 + 8 1 0 1.448898 -0.667817 -0.758107 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.3336704 10.0394942 8.9565662 + Leave Link 202 at Wed Nov 27 13:32:49 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.7033071078 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020240707 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.7012830371 Hartrees. + Leave Link 301 at Wed Nov 27 13:32:49 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.60D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:32:49 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:32:49 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000004 0.000096 -0.000145 Ang= 0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:32:49 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258249. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.202750001246 + DIIS: error= 1.32D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.202750001246 IErMin= 1 ErrMin= 1.32D-04 + ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-06 BMatP= 6.13D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.776 Goal= None Shift= 0.000 + RMSDP=2.09D-05 MaxDP=3.39D-04 OVMax= 9.34D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -167.202756876998 Delta-E= -0.000006875752 Rises=F Damp=F + DIIS: error= 2.86D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.202756876998 IErMin= 2 ErrMin= 2.86D-05 + ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 6.13D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.100D+00 0.110D+01 + Coeff: -0.100D+00 0.110D+01 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=7.41D-06 MaxDP=1.44D-04 DE=-6.88D-06 OVMax= 3.33D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -167.202757195867 Delta-E= -0.000000318869 Rises=F Damp=F + DIIS: error= 2.26D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.202757195867 IErMin= 3 ErrMin= 2.26D-05 + ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 2.13D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.705D-01 0.498D+00 0.573D+00 + Coeff: -0.705D-01 0.498D+00 0.573D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=2.07D-06 MaxDP=4.40D-05 DE=-3.19D-07 OVMax= 8.97D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -167.202757288732 Delta-E= -0.000000092865 Rises=F Damp=F + DIIS: error= 4.38D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.202757288732 IErMin= 4 ErrMin= 4.38D-06 + ErrMax= 4.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-09 BMatP= 1.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.903D-02-0.127D+00 0.601D-01 0.106D+01 + Coeff: 0.903D-02-0.127D+00 0.601D-01 0.106D+01 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=1.49D-06 MaxDP=2.56D-05 DE=-9.29D-08 OVMax= 5.87D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.202757296781 Delta-E= -0.000000008050 Rises=F Damp=F + DIIS: error= 1.59D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.202757296781 IErMin= 5 ErrMin= 1.59D-06 + ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-10 BMatP= 4.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.666D-02-0.705D-01-0.563D-02 0.387D+00 0.682D+00 + Coeff: 0.666D-02-0.705D-01-0.563D-02 0.387D+00 0.682D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=2.99D-07 MaxDP=5.17D-06 DE=-8.05D-09 OVMax= 1.15D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.202757297338 Delta-E= -0.000000000556 Rises=F Damp=F + DIIS: error= 4.17D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.202757297338 IErMin= 6 ErrMin= 4.17D-07 + ErrMax= 4.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 4.71D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-03 0.211D-02-0.787D-02-0.531D-01 0.138D+00 0.921D+00 + Coeff: 0.101D-03 0.211D-02-0.787D-02-0.531D-01 0.138D+00 0.921D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=1.70D-07 MaxDP=3.54D-06 DE=-5.56D-10 OVMax= 6.89D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.202757297420 Delta-E= -0.000000000083 Rises=F Damp=F + DIIS: error= 1.30D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.202757297420 IErMin= 7 ErrMin= 1.30D-07 + ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-12 BMatP= 3.48D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.815D-03 0.898D-02-0.560D-03-0.600D-01-0.604D-01 0.166D+00 + Coeff-Com: 0.947D+00 + Coeff: -0.815D-03 0.898D-02-0.560D-03-0.600D-01-0.604D-01 0.166D+00 + Coeff: 0.947D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=6.82D-08 MaxDP=1.54D-06 DE=-8.27D-11 OVMax= 2.88D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -167.202757297430 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 1.91D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.202757297430 IErMin= 8 ErrMin= 1.91D-08 + ErrMax= 1.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 3.47D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.639D-04-0.935D-03 0.882D-03 0.873D-02-0.209D-02-0.718D-01 + Coeff-Com: -0.995D-01 0.116D+01 + Coeff: 0.639D-04-0.935D-03 0.882D-03 0.873D-02-0.209D-02-0.718D-01 + Coeff: -0.995D-01 0.116D+01 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=1.71D-08 MaxDP=3.34D-07 DE=-9.72D-12 OVMax= 7.58D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -167.202757297431 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 5.05D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -167.202757297431 IErMin= 9 ErrMin= 5.05D-09 + ErrMax= 5.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-15 BMatP= 1.09D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.244D-04-0.288D-03-0.121D-04 0.189D-02 0.194D-02-0.553D-02 + Coeff-Com: -0.354D-01 0.152D-03 0.104D+01 + Coeff: 0.244D-04-0.288D-03-0.121D-04 0.189D-02 0.194D-02-0.553D-02 + Coeff: -0.354D-01 0.152D-03 0.104D+01 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=2.98D-09 MaxDP=5.82D-08 DE=-6.82D-13 OVMax= 1.43D-07 + + SCF Done: E(RwB97XD) = -167.202757297 A.U. after 9 cycles + NFock= 9 Conv=0.30D-08 -V/T= 2.0043 + KE= 1.664792346464D+02 PE=-5.605854615961D+02 EE= 1.422021866151D+02 + Leave Link 502 at Wed Nov 27 13:32:51 2024, MaxMem= 24159191040 cpu: 36.2 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:32:51 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:32:51 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:32:52 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-8.32340403D-02-7.87086124D-01 5.80629463D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.002751020 0.014506213 -0.000150175 + 2 7 -0.001418830 -0.008424687 -0.009038233 + 3 7 0.001666760 0.003928225 0.006760488 + 4 1 0.002646522 -0.009867967 0.002513312 + 5 1 0.000005777 -0.000018917 0.000002404 + 6 1 -0.000032050 0.000027689 -0.000012063 + 7 1 -0.000116144 -0.000144025 -0.000081557 + 8 1 -0.000001014 -0.000006532 0.000005824 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.014506213 RMS 0.004775602 + Leave Link 716 at Wed Nov 27 13:32:52 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.010601578 RMS 0.002857263 + Search for a local minimum. + Step number 4 out of a maximum of 34 on scan point 6 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .17748D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -1.29D-06 DEPred=-1.24D-06 R= 1.04D+00 + TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 6.0493D-01 3.9834D-02 + Trust test= 1.04D+00 RLast= 1.33D-02 DXMaxT set to 3.60D-01 + ITU= 1 1 1 0 + Eigenvalues --- 0.00936 0.02081 0.04081 0.11448 0.14494 + Eigenvalues --- 0.15734 0.20368 0.21001 0.32745 0.37312 + Eigenvalues --- 0.40213 0.43014 0.43782 0.45754 0.46121 + Eigenvalues --- 0.462991000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 + RFO step: Lambda=-6.21552509D-06. + NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 2.43D-05 SmlDif= 1.00D-05 + RMS Error= 0.1062026401D-03 NUsed= 3 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 1.23676 -0.27230 0.03554 + Iteration 1 RMS(Cart)= 0.00025167 RMS(Int)= 0.00000349 + Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000349 + Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000087 + Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000096 + ITry= 1 IFail=0 DXMaxC= 5.79D-04 DCOld= 1.00D+10 DXMaxT= 3.60D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.67099 0.00002 0.00021 -0.00004 0.00017 2.67116 + R2 1.91713 0.00002 0.00008 0.00002 0.00010 1.91723 + R3 1.90180 0.00002 0.00008 -0.00001 0.00007 1.90188 + R4 2.66199 0.00003 -0.00002 -0.00003 -0.00005 2.66194 + R5 1.90349 0.00001 0.00003 -0.00002 0.00001 1.90350 + R6 1.92484 0.00000 0.00000 0.00000 0.00000 1.92484 + R7 1.90797 0.00000 0.00001 0.00000 0.00001 1.90797 + A1 1.98588 -0.00179 -0.00029 -0.00003 -0.00031 1.98557 + A2 1.93033 -0.00185 -0.00022 -0.00004 -0.00025 1.93009 + A3 1.97081 -0.00294 -0.00032 -0.00003 -0.00033 1.97049 + A4 2.03704 -0.00097 0.00007 0.00005 0.00012 2.03716 + A5 1.88936 0.00031 -0.00021 0.00010 -0.00012 1.88924 + A6 1.90886 -0.00331 0.00041 0.00001 0.00042 1.90928 + A7 1.95655 -0.00003 0.00002 0.00001 0.00003 1.95657 + A8 1.89098 -0.00003 0.00000 0.00001 0.00000 1.89098 + A9 1.90207 -0.00007 -0.00006 -0.00002 -0.00008 1.90199 + D1 1.36708 -0.01060 0.00000 0.00000 0.00000 1.36708 + D2 -0.79440 -0.00571 -0.00043 -0.00014 -0.00056 -0.79496 + D3 -0.87283 -0.00350 0.00083 0.00008 0.00091 -0.87191 + D4 -3.03431 0.00138 0.00040 -0.00005 0.00036 -3.03395 + D5 -0.66894 0.00168 0.00000 0.00000 0.00000 -0.66894 + D6 1.43065 0.00155 -0.00007 -0.00001 -0.00008 1.43057 + D7 1.48252 -0.00138 0.00011 0.00018 0.00029 1.48281 + D8 -2.70107 -0.00151 0.00004 0.00016 0.00021 -2.70087 + Item Value Threshold Converged? + Maximum Force 0.000032 0.000450 YES + RMS Force 0.000018 0.000300 YES + Maximum Displacement 0.000579 0.001800 YES + RMS Displacement 0.000252 0.001200 YES + Predicted change in Energy=-8.079750D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4134 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.0145 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0064 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4087 -DE/DX = 0.0 ! + ! R5 R(2,6) 1.0073 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0186 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0097 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 113.7824 -DE/DX = -0.0018 ! + ! A2 A(2,1,5) 110.6 -DE/DX = -0.0019 ! + ! A3 A(4,1,5) 112.9194 -DE/DX = -0.0029 ! + ! A4 A(1,2,3) 116.7136 -DE/DX = -0.001 ! + ! A5 A(1,2,6) 108.2524 -DE/DX = 0.0003 ! + ! A6 A(3,2,6) 109.3695 -DE/DX = -0.0033 ! + ! A7 A(2,3,7) 112.1018 -DE/DX = 0.0 ! + ! A8 A(2,3,8) 108.3449 -DE/DX = 0.0 ! + ! A9 A(7,3,8) 108.9805 -DE/DX = -0.0001 ! + ! D1 D(4,1,2,3) 78.3278 -DE/DX = -0.0106 ! + ! D2 D(4,1,2,6) -45.5158 -DE/DX = -0.0057 ! + ! D3 D(5,1,2,3) -50.0093 -DE/DX = -0.0035 ! + ! D4 D(5,1,2,6) -173.8529 -DE/DX = 0.0014 ! + ! D5 D(1,2,3,7) -38.3277 -DE/DX = 0.0017 ! + ! D6 D(1,2,3,8) 81.97 -DE/DX = 0.0016 ! + ! D7 D(6,2,3,7) 84.9422 -DE/DX = -0.0014 ! + ! D8 D(6,2,3,8) -154.7601 -DE/DX = -0.0015 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02571285 RMS(Int)= 0.01856768 + Iteration 2 RMS(Cart)= 0.00071048 RMS(Int)= 0.01854907 + Iteration 3 RMS(Cart)= 0.00001550 RMS(Int)= 0.01854907 + Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.01854907 + Iteration 1 RMS(Cart)= 0.01082992 RMS(Int)= 0.00824033 + Iteration 2 RMS(Cart)= 0.00487120 RMS(Int)= 0.00918262 + Iteration 3 RMS(Cart)= 0.00231405 RMS(Int)= 0.01017325 + Iteration 4 RMS(Cart)= 0.00114002 RMS(Int)= 0.01074508 + Iteration 5 RMS(Cart)= 0.00057306 RMS(Int)= 0.01104645 + Iteration 6 RMS(Cart)= 0.00029101 RMS(Int)= 0.01120162 + Iteration 7 RMS(Cart)= 0.00014851 RMS(Int)= 0.01128097 + Iteration 8 RMS(Cart)= 0.00007597 RMS(Int)= 0.01132148 + Iteration 9 RMS(Cart)= 0.00003891 RMS(Int)= 0.01134217 + Iteration 10 RMS(Cart)= 0.00001994 RMS(Int)= 0.01135274 + Iteration 11 RMS(Cart)= 0.00001022 RMS(Int)= 0.01135815 + Iteration 12 RMS(Cart)= 0.00000524 RMS(Int)= 0.01136092 + Iteration 13 RMS(Cart)= 0.00000269 RMS(Int)= 0.01136234 + Iteration 14 RMS(Cart)= 0.00000138 RMS(Int)= 0.01136306 + Iteration 15 RMS(Cart)= 0.00000071 RMS(Int)= 0.01136343 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:32:52 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.292226 0.120570 -0.032538 + 2 7 0 0.033321 0.374106 -0.452885 + 3 7 0 1.004586 -0.600106 -0.149782 + 4 1 0 -1.506782 0.411829 0.915787 + 5 1 0 -1.591327 -0.810708 -0.269587 + 6 1 0 0.292674 1.284567 -0.108586 + 7 1 0 0.858314 -1.008901 0.771681 + 8 1 0 0.940823 -1.333310 -0.841008 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.413523 0.000000 + 3 N 2.410076 1.408658 0.000000 + 4 H 1.014981 2.060729 2.909711 0.000000 + 5 H 1.006446 2.019125 2.607196 1.704951 0.000000 + 6 H 1.967887 1.007345 2.015070 2.247010 2.822332 + 7 H 2.558768 2.023088 1.018628 2.762774 2.669131 + 8 H 2.784583 1.972174 1.009676 3.481754 2.647909 + 6 7 8 + 6 H 0.000000 + 7 H 2.520876 0.000000 + 8 H 2.794605 1.647062 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 5.56D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.192775 -0.191908 -0.036521 + 2 7 0 0.009872 0.537927 -0.174459 + 3 7 0 1.213986 -0.146834 0.081526 + 4 1 0 -1.576548 -0.216675 0.902783 + 5 1 0 -1.148297 -1.083328 -0.501628 + 6 1 0 -0.075017 1.372300 0.383537 + 7 1 0 1.125541 -0.791336 0.865361 + 8 1 0 1.456739 -0.675255 -0.743877 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.8396158 9.9481401 8.8729138 + Leave Link 202 at Wed Nov 27 13:32:52 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.5520973038 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0019942235 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.5501030803 Hartrees. + Leave Link 301 at Wed Nov 27 13:32:52 2024, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.65D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:32:52 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:32:52 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999867 0.016030 0.002896 -0.001242 Ang= 1.87 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.266015302683 + Leave Link 401 at Wed Nov 27 13:32:53 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258221. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.198018231008 + DIIS: error= 2.26D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.198018231008 IErMin= 1 ErrMin= 2.26D-03 + ErrMax= 2.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 1.42D-03 + IDIUse=3 WtCom= 9.77D-01 WtEn= 2.26D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.775 Goal= None Shift= 0.000 + GapD= 0.775 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.05D-04 MaxDP=5.46D-03 OVMax= 1.31D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.199636411507 Delta-E= -0.001618180499 Rises=F Damp=F + DIIS: error= 4.75D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.199636411507 IErMin= 2 ErrMin= 4.75D-04 + ErrMax= 4.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-05 BMatP= 1.42D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.75D-03 + Coeff-Com: -0.121D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.121D+00 0.112D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.02D-04 MaxDP=2.09D-03 DE=-1.62D-03 OVMax= 4.30D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.199715773054 Delta-E= -0.000079361547 Rises=F Damp=F + DIIS: error= 1.92D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.199715773054 IErMin= 3 ErrMin= 1.92D-04 + ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 4.01D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 + Coeff-Com: -0.605D-01 0.418D+00 0.642D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.604D-01 0.418D+00 0.643D+00 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=2.52D-05 MaxDP=4.78D-04 DE=-7.94D-05 OVMax= 1.05D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.199725496611 Delta-E= -0.000009723557 Rises=F Damp=F + DIIS: error= 6.87D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.199725496611 IErMin= 4 ErrMin= 6.87D-05 + ErrMax= 6.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 1.11D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.112D-01-0.140D+00 0.139D+00 0.990D+00 + Coeff: 0.112D-01-0.140D+00 0.139D+00 0.990D+00 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=2.03D-05 MaxDP=3.48D-04 DE=-9.72D-06 OVMax= 7.59D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.199727146145 Delta-E= -0.000001649534 Rises=F Damp=F + DIIS: error= 2.06D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.199727146145 IErMin= 5 ErrMin= 2.06D-05 + ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-08 BMatP= 1.05D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.618D-02-0.650D-01 0.239D-01 0.362D+00 0.673D+00 + Coeff: 0.618D-02-0.650D-01 0.239D-01 0.362D+00 0.673D+00 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=4.17D-06 MaxDP=6.94D-05 DE=-1.65D-06 OVMax= 1.50D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.199732130861 Delta-E= -0.000004984715 Rises=F Damp=F + DIIS: error= 2.40D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.199732130861 IErMin= 1 ErrMin= 2.40D-05 + ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-08 BMatP= 9.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=4.17D-06 MaxDP=6.94D-05 DE=-4.98D-06 OVMax= 9.91D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.199732191834 Delta-E= -0.000000060974 Rises=F Damp=F + DIIS: error= 6.47D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.199732191834 IErMin= 2 ErrMin= 6.47D-06 + ErrMax= 6.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-09 BMatP= 9.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.642D-01 0.936D+00 + Coeff: 0.642D-01 0.936D+00 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=1.19D-06 MaxDP=2.03D-05 DE=-6.10D-08 OVMax= 4.47D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.199732196154 Delta-E= -0.000000004320 Rises=F Damp=F + DIIS: error= 5.82D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.199732196154 IErMin= 3 ErrMin= 5.82D-06 + ErrMax= 5.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 7.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.405D-01 0.456D+00 0.584D+00 + Coeff: -0.405D-01 0.456D+00 0.584D+00 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=4.79D-07 MaxDP=7.84D-06 DE=-4.32D-09 OVMax= 1.88D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.199732200387 Delta-E= -0.000000004232 Rises=F Damp=F + DIIS: error= 5.51D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.199732200387 IErMin= 4 ErrMin= 5.51D-07 + ErrMax= 5.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-11 BMatP= 4.96D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.439D-02-0.165D-01 0.268D-01 0.994D+00 + Coeff: -0.439D-02-0.165D-01 0.268D-01 0.994D+00 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=5.91D-06 DE=-4.23D-09 OVMax= 1.33D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -167.199732200652 Delta-E= -0.000000000266 Rises=F Damp=F + DIIS: error= 3.10D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.199732200652 IErMin= 5 ErrMin= 3.10D-07 + ErrMax= 3.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-11 BMatP= 8.30D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.824D-02-0.124D+00-0.136D+00 0.449D+00 0.803D+00 + Coeff: 0.824D-02-0.124D+00-0.136D+00 0.449D+00 0.803D+00 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=1.82D-07 MaxDP=3.61D-06 DE=-2.66D-10 OVMax= 8.46D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.199732200732 Delta-E= -0.000000000079 Rises=F Damp=F + DIIS: error= 6.06D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.199732200732 IErMin= 6 ErrMin= 6.06D-08 + ErrMax= 6.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 3.35D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.150D-02-0.145D-01-0.197D-01-0.390D-01 0.106D+00 0.965D+00 + Coeff: 0.150D-02-0.145D-01-0.197D-01-0.390D-01 0.106D+00 0.965D+00 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=4.67D-08 MaxDP=7.93D-07 DE=-7.94D-11 OVMax= 2.23D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -167.199732200735 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.17D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.199732200735 IErMin= 7 ErrMin= 2.17D-08 + ErrMax= 2.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-14 BMatP= 1.22D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.487D-03 0.778D-02 0.832D-02-0.321D-01-0.515D-01 0.182D-01 + Coeff-Com: 0.105D+01 + Coeff: -0.487D-03 0.778D-02 0.832D-02-0.321D-01-0.515D-01 0.182D-01 + Coeff: 0.105D+01 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=1.19D-08 MaxDP=1.72D-07 DE=-3.30D-12 OVMax= 5.92D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -167.199732200735 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.73D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -167.199732200735 IErMin= 8 ErrMin= 5.73D-09 + ErrMax= 5.73D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-15 BMatP= 5.86D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.105D-03 0.112D-02 0.146D-02 0.230D-02-0.871D-02-0.706D-01 + Coeff-Com: 0.965D-01 0.978D+00 + Coeff: -0.105D-03 0.112D-02 0.146D-02 0.230D-02-0.871D-02-0.706D-01 + Coeff: 0.965D-01 0.978D+00 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=2.81D-09 MaxDP=4.79D-08 DE= 2.84D-14 OVMax= 1.27D-07 + + SCF Done: E(RwB97XD) = -167.199732201 A.U. after 13 cycles + NFock= 13 Conv=0.28D-08 -V/T= 2.0045 + KE= 1.664572678173D+02 PE=-5.602901748853D+02 EE= 1.420830717870D+02 + Leave Link 502 at Wed Nov 27 13:32:55 2024, MaxMem= 24159191040 cpu: 40.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:32:55 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:32:55 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:32:56 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-1.47099221D-01-7.33758114D-01 5.92687131D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.004252436 0.014245349 -0.001118921 + 2 7 -0.004673592 -0.008597453 -0.012114160 + 3 7 -0.000504459 0.006743592 0.009300793 + 4 1 0.004313987 -0.012080248 0.001770463 + 5 1 0.000729541 0.001325692 0.001279401 + 6 1 0.004089650 -0.002413458 0.001009050 + 7 1 0.000266780 0.000275151 0.000433609 + 8 1 0.000030529 0.000501375 -0.000560235 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.014245349 RMS 0.005748497 + Leave Link 716 at Wed Nov 27 13:32:56 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.014230599 RMS 0.004131932 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 7 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16704D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00938 0.02070 0.04090 0.11542 0.14425 + Eigenvalues --- 0.15695 0.20363 0.21006 0.32682 0.37280 + Eigenvalues --- 0.40184 0.43014 0.43774 0.45755 0.46112 + Eigenvalues --- 0.462971000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-5.28300553D-04 EMin= 9.38202591D-03 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02674193 RMS(Int)= 0.00094599 + Iteration 2 RMS(Cart)= 0.00081398 RMS(Int)= 0.00031542 + Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00031542 + Iteration 1 RMS(Cart)= 0.00006782 RMS(Int)= 0.00004758 + Iteration 2 RMS(Cart)= 0.00002616 RMS(Int)= 0.00005286 + Iteration 3 RMS(Cart)= 0.00001079 RMS(Int)= 0.00005752 + Iteration 4 RMS(Cart)= 0.00000479 RMS(Int)= 0.00005983 + Iteration 5 RMS(Cart)= 0.00000226 RMS(Int)= 0.00006091 + Iteration 6 RMS(Cart)= 0.00000111 RMS(Int)= 0.00006141 + Iteration 7 RMS(Cart)= 0.00000056 RMS(Int)= 0.00006165 + ITry= 1 IFail=0 DXMaxC= 5.66D-02 DCOld= 1.00D+10 DXMaxT= 3.60D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.67117 -0.00079 0.00000 0.00773 0.00773 2.67890 + R2 1.91804 -0.00272 0.00000 -0.00396 -0.00396 1.91408 + R3 1.90191 -0.00175 0.00000 -0.00181 -0.00181 1.90010 + R4 2.66198 -0.00337 0.00000 -0.00236 -0.00236 2.65962 + R5 1.90361 -0.00078 0.00000 0.00008 0.00008 1.90369 + R6 1.92493 0.00024 0.00000 0.00013 0.00013 1.92506 + R7 1.90801 0.00002 0.00000 -0.00035 -0.00035 1.90766 + A1 2.00932 -0.00262 0.00000 -0.01496 -0.01545 1.99388 + A2 1.95478 -0.00203 0.00000 -0.01448 -0.01498 1.93980 + A3 2.00730 -0.00326 0.00000 -0.01831 -0.01907 1.98822 + A4 2.04716 -0.00292 0.00000 -0.01390 -0.01425 2.03291 + A5 1.87749 0.00437 0.00000 0.01183 0.01105 1.88854 + A6 1.95413 -0.00744 0.00000 -0.03981 -0.04002 1.91411 + A7 1.95324 0.00028 0.00000 0.00529 0.00521 1.95844 + A8 1.88743 -0.00060 0.00000 0.00316 0.00307 1.89050 + A9 1.89526 0.00059 0.00000 0.00831 0.00815 1.90341 + D1 1.50670 -0.01423 0.00000 0.00000 0.00000 1.50670 + D2 -0.71371 -0.00557 0.00000 0.05520 0.05561 -0.65810 + D3 -0.82990 -0.00460 0.00000 0.05760 0.05713 -0.77277 + D4 -3.05031 0.00406 0.00000 0.11280 0.11274 -2.93757 + D5 -0.66895 0.00133 0.00000 0.00000 0.00000 -0.66895 + D6 1.41784 0.00185 0.00000 0.01552 0.01534 1.43319 + D7 1.51374 -0.00179 0.00000 -0.03153 -0.03105 1.48268 + D8 -2.68266 -0.00127 0.00000 -0.01602 -0.01571 -2.69837 + Item Value Threshold Converged? + Maximum Force 0.003564 0.000450 NO + RMS Force 0.001670 0.000300 NO + Maximum Displacement 0.056617 0.001800 NO + RMS Displacement 0.026780 0.001200 NO + Predicted change in Energy=-2.731729D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:32:56 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.300321 0.121590 -0.045807 + 2 7 0 0.027925 0.382463 -0.466913 + 3 7 0 0.989456 -0.596038 -0.152606 + 4 1 0 -1.502085 0.418119 0.901454 + 5 1 0 -1.561995 -0.829709 -0.239627 + 6 1 0 0.310546 1.270671 -0.084757 + 7 1 0 0.837959 -1.002744 0.769016 + 8 1 0 0.937898 -1.326304 -0.847677 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.417612 0.000000 + 3 N 2.401974 1.407408 0.000000 + 4 H 1.012887 2.052956 2.889176 0.000000 + 5 H 1.005489 2.012179 2.563607 1.691960 0.000000 + 6 H 1.979090 1.007389 1.987493 2.232731 2.818154 + 7 H 2.549569 2.025456 1.018699 2.740838 2.609038 + 8 H 2.783706 1.973048 1.009490 3.472174 2.620267 + 6 7 8 + 6 H 0.000000 + 7 H 2.485056 0.000000 + 8 H 2.778471 1.651780 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 8.08D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.193064 -0.191936 -0.042856 + 2 7 0 0.009976 0.545842 -0.177024 + 3 7 0 1.205307 -0.150511 0.081964 + 4 1 0 -1.565253 -0.212830 0.898940 + 5 1 0 -1.111760 -1.098900 -0.469253 + 6 1 0 -0.048089 1.354109 0.421445 + 7 1 0 1.111923 -0.798970 0.862046 + 8 1 0 1.457647 -0.667181 -0.747763 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.4073989 10.0320961 8.9219265 + Leave Link 202 at Wed Nov 27 13:32:56 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6430037709 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020098914 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6409938794 Hartrees. + Leave Link 301 at Wed Nov 27 13:32:56 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.58D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:32:56 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:32:56 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999997 -0.002200 0.000471 0.000425 Ang= -0.26 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.266294809758 + Leave Link 401 at Wed Nov 27 13:32:57 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258249. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.199358042713 + DIIS: error= 1.45D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.199358042713 IErMin= 1 ErrMin= 1.45D-03 + ErrMax= 1.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-04 BMatP= 5.79D-04 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.45D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.770 Goal= None Shift= 0.000 + GapD= 0.770 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.13D-04 MaxDP=3.10D-03 OVMax= 9.34D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.200017821527 Delta-E= -0.000659778814 Rises=F Damp=F + DIIS: error= 2.92D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.200017821527 IErMin= 2 ErrMin= 2.92D-04 + ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 5.79D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03 + Coeff-Com: -0.121D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.121D+00 0.112D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=7.00D-05 MaxDP=1.28D-03 DE=-6.60D-04 OVMax= 3.24D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.200052649072 Delta-E= -0.000034827545 Rises=F Damp=F + DIIS: error= 1.10D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.200052649072 IErMin= 3 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-06 BMatP= 1.56D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: -0.391D-01 0.224D+00 0.815D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.390D-01 0.224D+00 0.815D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=2.08D-05 MaxDP=3.48D-04 DE=-3.48D-05 OVMax= 7.73D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.200054835304 Delta-E= -0.000002186232 Rises=F Damp=F + DIIS: error= 5.97D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.200054835304 IErMin= 4 ErrMin= 5.97D-05 + ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-07 BMatP= 1.97D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.379D-02-0.932D-01 0.350D+00 0.739D+00 + Coeff: 0.379D-02-0.932D-01 0.350D+00 0.739D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.04D-05 MaxDP=1.91D-04 DE=-2.19D-06 OVMax= 4.16D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.200055586333 Delta-E= -0.000000751029 Rises=F Damp=F + DIIS: error= 1.40D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.200055586333 IErMin= 5 ErrMin= 1.40D-05 + ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-08 BMatP= 6.87D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.520D-02-0.509D-01 0.145D-01 0.211D+00 0.820D+00 + Coeff: 0.520D-02-0.509D-01 0.145D-01 0.211D+00 0.820D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=3.84D-06 MaxDP=5.64D-05 DE=-7.51D-07 OVMax= 1.52D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.200057663863 Delta-E= -0.000002077529 Rises=F Damp=F + DIIS: error= 2.61D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.200057663863 IErMin= 1 ErrMin= 2.61D-05 + ErrMax= 2.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-08 BMatP= 8.95D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=3.84D-06 MaxDP=5.64D-05 DE=-2.08D-06 OVMax= 5.69D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.200057714263 Delta-E= -0.000000050400 Rises=F Damp=F + DIIS: error= 2.22D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.200057714263 IErMin= 2 ErrMin= 2.22D-06 + ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 8.95D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.563D-01 0.106D+01 + Coeff: -0.563D-01 0.106D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=6.00D-07 MaxDP=1.09D-05 DE=-5.04D-08 OVMax= 2.43D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.200057715598 Delta-E= -0.000000001336 Rises=F Damp=F + DIIS: error= 1.76D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.200057715598 IErMin= 3 ErrMin= 1.76D-06 + ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-10 BMatP= 1.07D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.312D-01 0.434D+00 0.598D+00 + Coeff: -0.312D-01 0.434D+00 0.598D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.58D-07 MaxDP=2.29D-06 DE=-1.34D-09 OVMax= 6.46D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.200057715988 Delta-E= -0.000000000390 Rises=F Damp=F + DIIS: error= 3.27D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.200057715988 IErMin= 4 ErrMin= 3.27D-07 + ErrMax= 3.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 4.45D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.454D-02-0.104D+00 0.568D-01 0.104D+01 + Coeff: 0.454D-02-0.104D+00 0.568D-01 0.104D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.51D-07 MaxDP=2.95D-06 DE=-3.90D-10 OVMax= 6.75D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.200057716061 Delta-E= -0.000000000073 Rises=F Damp=F + DIIS: error= 1.16D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.200057716061 IErMin= 5 ErrMin= 1.16D-07 + ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-12 BMatP= 2.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.371D-02-0.623D-01-0.396D-01 0.240D+00 0.858D+00 + Coeff: 0.371D-02-0.623D-01-0.396D-01 0.240D+00 0.858D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=4.80D-08 MaxDP=9.70D-07 DE=-7.26D-11 OVMax= 2.19D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.200057716062 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.42D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.200057716062 IErMin= 6 ErrMin= 6.42D-08 + ErrMax= 6.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-13 BMatP= 3.04D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.746D-03-0.753D-02-0.232D-01-0.696D-01 0.346D+00 0.754D+00 + Coeff: 0.746D-03-0.753D-02-0.232D-01-0.696D-01 0.346D+00 0.754D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.75D-08 MaxDP=3.46D-07 DE=-1.31D-12 OVMax= 8.51D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -167.200057716067 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 9.17D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.200057716067 IErMin= 7 ErrMin= 9.17D-09 + ErrMax= 9.17D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-14 BMatP= 7.26D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.243D-03 0.482D-02 0.322D-03-0.355D-01-0.414D-01 0.111D+00 + Coeff-Com: 0.961D+00 + Coeff: -0.243D-03 0.482D-02 0.322D-03-0.355D-01-0.414D-01 0.111D+00 + Coeff: 0.961D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=6.10D-09 MaxDP=1.17D-07 DE=-4.49D-12 OVMax= 2.76D-07 + + SCF Done: E(RwB97XD) = -167.200057716 A.U. after 12 cycles + NFock= 12 Conv=0.61D-08 -V/T= 2.0043 + KE= 1.664762309147D+02 PE=-5.604693861750D+02 EE= 1.421521036648D+02 + Leave Link 502 at Wed Nov 27 13:32:59 2024, MaxMem= 24159191040 cpu: 36.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:32:59 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:32:59 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:33:00 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-1.09697915D-01-7.47746985D-01 6.29604046D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.004126575 0.015630240 -0.002242430 + 2 7 -0.001381707 -0.008783668 -0.009934092 + 3 7 0.001479458 0.004192111 0.007556785 + 4 1 0.003501137 -0.010603443 0.003896459 + 5 1 0.000265386 -0.000164212 0.000436451 + 6 1 0.000279509 -0.000289875 0.000357867 + 7 1 -0.000039925 -0.000004336 -0.000023276 + 8 1 0.000022717 0.000023182 -0.000047764 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.015630240 RMS 0.005249739 + Leave Link 716 at Wed Nov 27 13:33:00 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.012060674 RMS 0.003242605 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 7 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .18433D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -3.26D-04 DEPred=-2.73D-04 R= 1.19D+00 + TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 6.0493D-01 4.5942D-01 + Trust test= 1.19D+00 RLast= 1.53D-01 DXMaxT set to 4.59D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00722 0.02080 0.04121 0.11711 0.14453 + Eigenvalues --- 0.15734 0.20365 0.21074 0.32816 0.37420 + Eigenvalues --- 0.40264 0.43048 0.43827 0.45753 0.46266 + Eigenvalues --- 0.464321000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-3.51681189D-05 EMin= 7.21576414D-03 + Quartic linear search produced a step of 0.25565. + Iteration 1 RMS(Cart)= 0.01653605 RMS(Int)= 0.00047275 + Iteration 2 RMS(Cart)= 0.00035621 RMS(Int)= 0.00023501 + Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00023501 + Iteration 1 RMS(Cart)= 0.00005037 RMS(Int)= 0.00003286 + Iteration 2 RMS(Cart)= 0.00001856 RMS(Int)= 0.00003645 + Iteration 3 RMS(Cart)= 0.00000705 RMS(Int)= 0.00003937 + Iteration 4 RMS(Cart)= 0.00000281 RMS(Int)= 0.00004066 + Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00004120 + Iteration 6 RMS(Cart)= 0.00000054 RMS(Int)= 0.00004142 + ITry= 1 IFail=0 DXMaxC= 4.09D-02 DCOld= 1.00D+10 DXMaxT= 4.59D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.67890 0.00006 0.00198 0.00623 0.00821 2.68711 + R2 1.91408 -0.00016 -0.00101 0.00224 0.00123 1.91531 + R3 1.90010 0.00000 -0.00046 0.00210 0.00164 1.90174 + R4 2.65962 -0.00026 -0.00060 -0.00022 -0.00082 2.65880 + R5 1.90369 -0.00004 0.00002 0.00061 0.00063 1.90432 + R6 1.92506 -0.00001 0.00003 -0.00006 -0.00003 1.92504 + R7 1.90766 0.00001 -0.00009 -0.00001 -0.00010 1.90756 + A1 1.99388 -0.00223 -0.00395 -0.00912 -0.01354 1.98034 + A2 1.93980 -0.00225 -0.00383 -0.00879 -0.01311 1.92669 + A3 1.98822 -0.00316 -0.00488 -0.01236 -0.01802 1.97020 + A4 2.03291 -0.00112 -0.00364 -0.00082 -0.00462 2.02830 + A5 1.88854 0.00056 0.00282 -0.00601 -0.00346 1.88509 + A6 1.91411 -0.00401 -0.01023 0.00083 -0.00958 1.90453 + A7 1.95844 -0.00004 0.00133 0.00073 0.00204 1.96048 + A8 1.89050 -0.00002 0.00079 0.00062 0.00138 1.89188 + A9 1.90341 0.00003 0.00208 0.00044 0.00247 1.90588 + D1 1.50670 -0.01206 0.00000 0.00000 0.00000 1.50670 + D2 -0.65810 -0.00634 0.01422 0.00444 0.01884 -0.63926 + D3 -0.77277 -0.00351 0.01461 0.03380 0.04803 -0.72474 + D4 -2.93757 0.00221 0.02882 0.03824 0.06687 -2.87070 + D5 -0.66895 0.00175 0.00000 0.00000 0.00000 -0.66894 + D6 1.43319 0.00175 0.00392 0.00141 0.00529 1.43848 + D7 1.48268 -0.00167 -0.00794 -0.00803 -0.01585 1.46683 + D8 -2.69837 -0.00167 -0.00402 -0.00662 -0.01056 -2.70893 + Item Value Threshold Converged? + Maximum Force 0.000570 0.000450 NO + RMS Force 0.000184 0.000300 YES + Maximum Displacement 0.040929 0.001800 NO + RMS Displacement 0.016577 0.001200 NO + Predicted change in Energy=-4.081161D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:33:00 2024, MaxMem= 24159191040 cpu: 0.7 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.306255 0.124919 -0.056691 + 2 7 0 0.027961 0.386932 -0.472831 + 3 7 0 0.982798 -0.596000 -0.153918 + 4 1 0 -1.499153 0.424125 0.892271 + 5 1 0 -1.540694 -0.840372 -0.217968 + 6 1 0 0.312572 1.266241 -0.071181 + 7 1 0 0.825273 -1.004547 0.765863 + 8 1 0 0.936880 -1.323252 -0.852463 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.421955 0.000000 + 3 N 2.401862 1.406974 0.000000 + 4 H 1.013540 2.048649 2.880147 0.000000 + 5 H 1.006359 2.007961 2.536105 1.683243 0.000000 + 6 H 1.980764 1.007725 1.980906 2.218050 2.809618 + 7 H 2.548667 2.026397 1.018686 2.731307 2.567621 + 8 H 2.786056 1.973572 1.009440 3.468671 2.602716 + 6 7 8 + 6 H 0.000000 + 7 H 2.473859 0.000000 + 8 H 2.775903 1.653181 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 4.67D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.195392 -0.192643 -0.048510 + 2 7 0 0.010463 0.549953 -0.176658 + 3 7 0 1.202557 -0.151139 0.082102 + 4 1 0 -1.559150 -0.211532 0.897316 + 5 1 0 -1.085007 -1.111524 -0.443770 + 6 1 0 -0.045867 1.344479 0.440646 + 7 1 0 1.106765 -0.804309 0.857933 + 8 1 0 1.459861 -0.660313 -0.750667 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.2096476 10.0529179 8.9264436 + Leave Link 202 at Wed Nov 27 13:33:00 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6268880372 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020175377 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6248704994 Hartrees. + Leave Link 301 at Wed Nov 27 13:33:00 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.55D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:33:00 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:33:00 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 -0.001286 0.000445 -0.000511 Ang= -0.17 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.266891388411 + Leave Link 401 at Wed Nov 27 13:33:00 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258249. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.199794741817 + DIIS: error= 9.25D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.199794741817 IErMin= 1 ErrMin= 9.25D-04 + ErrMax= 9.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-04 BMatP= 2.48D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.25D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.769 Goal= None Shift= 0.000 + RMSDP=1.35D-04 MaxDP=2.17D-03 OVMax= 6.29D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.200077693417 Delta-E= -0.000282951601 Rises=F Damp=F + DIIS: error= 1.89D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.200077693417 IErMin= 2 ErrMin= 1.89D-04 + ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-06 BMatP= 2.48D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 + Coeff-Com: -0.109D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.109D+00 0.111D+01 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=4.80D-05 MaxDP=8.60D-04 DE=-2.83D-04 OVMax= 2.24D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.200091803127 Delta-E= -0.000014109709 Rises=F Damp=F + DIIS: error= 1.11D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.200091803127 IErMin= 3 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-06 BMatP= 7.97D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: -0.667D-01 0.464D+00 0.602D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.666D-01 0.464D+00 0.603D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.34D-05 MaxDP=2.57D-04 DE=-1.41D-05 OVMax= 5.47D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.200094568636 Delta-E= -0.000002765509 Rises=F Damp=F + DIIS: error= 3.09D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.200094568636 IErMin= 4 ErrMin= 3.09D-05 + ErrMax= 3.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 3.24D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.724D-02-0.117D+00 0.123D+00 0.987D+00 + Coeff: 0.724D-02-0.117D+00 0.123D+00 0.987D+00 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=9.97D-06 MaxDP=1.62D-04 DE=-2.77D-06 OVMax= 3.95D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.200097158933 Delta-E= -0.000002590297 Rises=F Damp=F + DIIS: error= 2.55D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.200097158933 IErMin= 1 ErrMin= 2.55D-05 + ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=9.97D-06 MaxDP=1.62D-04 DE=-2.59D-06 OVMax= 9.93D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.200097223366 Delta-E= -0.000000064433 Rises=F Damp=F + DIIS: error= 8.67D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.200097223366 IErMin= 2 ErrMin= 8.67D-06 + ErrMax= 8.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 1.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.148D+00 0.852D+00 + Coeff: 0.148D+00 0.852D+00 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=1.25D-06 MaxDP=2.05D-05 DE=-6.44D-08 OVMax= 4.39D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.200097230666 Delta-E= -0.000000007300 Rises=F Damp=F + DIIS: error= 7.02D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.200097230666 IErMin= 3 ErrMin= 7.02D-06 + ErrMax= 7.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 1.33D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.328D-01 0.406D+00 0.627D+00 + Coeff: -0.328D-01 0.406D+00 0.627D+00 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=5.17D-07 MaxDP=8.73D-06 DE=-7.30D-09 OVMax= 1.94D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.200097236089 Delta-E= -0.000000005423 Rises=F Damp=F + DIIS: error= 7.07D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.200097236089 IErMin= 4 ErrMin= 7.07D-07 + ErrMax= 7.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 6.63D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.134D-01 0.619D-01 0.144D+00 0.807D+00 + Coeff: -0.134D-01 0.619D-01 0.144D+00 0.807D+00 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=2.27D-07 MaxDP=4.28D-06 DE=-5.42D-09 OVMax= 9.67D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.200097236318 Delta-E= -0.000000000228 Rises=F Damp=F + DIIS: error= 2.80D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.200097236318 IErMin= 5 ErrMin= 2.80D-07 + ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 1.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.292D-02-0.596D-01-0.811D-01 0.206D+00 0.932D+00 + Coeff: 0.292D-02-0.596D-01-0.811D-01 0.206D+00 0.932D+00 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=1.58D-07 MaxDP=3.06D-06 DE=-2.28D-10 OVMax= 7.02D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.200097236380 Delta-E= -0.000000000062 Rises=F Damp=F + DIIS: error= 1.39D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.200097236380 IErMin= 6 ErrMin= 1.39D-07 + ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-12 BMatP= 2.53D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D-02-0.313D-01-0.517D-01-0.455D-01 0.333D+00 0.792D+00 + Coeff: 0.306D-02-0.313D-01-0.517D-01-0.455D-01 0.333D+00 0.792D+00 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=5.13D-08 MaxDP=1.04D-06 DE=-6.22D-11 OVMax= 2.29D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.200097236390 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 1.75D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.200097236390 IErMin= 7 ErrMin= 1.75D-08 + ErrMax= 1.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-14 BMatP= 3.72D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.310D-03 0.491D-02 0.740D-02-0.709D-02-0.642D-01-0.574D-01 + Coeff-Com: 0.112D+01 + Coeff: -0.310D-03 0.491D-02 0.740D-02-0.709D-02-0.642D-01-0.574D-01 + Coeff: 0.112D+01 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=1.09D-08 MaxDP=1.90D-07 DE=-9.78D-12 OVMax= 4.87D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -167.200097236389 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 5.15D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -167.200097236390 IErMin= 8 ErrMin= 5.15D-09 + ErrMax= 5.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-15 BMatP= 4.91D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D-03 0.112D-02 0.199D-02 0.157D-02-0.133D-01-0.361D-01 + Coeff-Com: -0.103D-02 0.105D+01 + Coeff: -0.113D-03 0.112D-02 0.199D-02 0.157D-02-0.133D-01-0.361D-01 + Coeff: -0.103D-02 0.105D+01 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=2.92D-09 MaxDP=5.28D-08 DE= 9.66D-13 OVMax= 1.20D-07 + + SCF Done: E(RwB97XD) = -167.200097236 A.U. after 12 cycles + NFock= 12 Conv=0.29D-08 -V/T= 2.0043 + KE= 1.664781402337D+02 PE=-5.604271425831D+02 EE= 1.421240346135D+02 + Leave Link 502 at Wed Nov 27 13:33:03 2024, MaxMem= 24159191040 cpu: 38.5 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:33:03 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:33:03 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:33:04 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-8.28125150D-02-7.56825897D-01 6.52663615D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.003603946 0.014592096 -0.001928142 + 2 7 -0.001025052 -0.008206179 -0.008993161 + 3 7 0.001681139 0.003662464 0.007029918 + 4 1 0.003137342 -0.009899944 0.003880163 + 5 1 0.000007809 -0.000167964 0.000079252 + 6 1 -0.000140470 0.000131887 -0.000026186 + 7 1 -0.000054546 -0.000069832 -0.000071676 + 8 1 -0.000002276 -0.000042528 0.000029832 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.014592096 RMS 0.004862954 + Leave Link 716 at Wed Nov 27 13:33:04 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.011053662 RMS 0.002984042 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 7 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .10583D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -3.95D-05 DEPred=-4.08D-05 R= 9.68D-01 + TightC=F SS= 1.41D+00 RLast= 9.17D-02 DXNew= 7.7265D-01 2.7518D-01 + Trust test= 9.68D-01 RLast= 9.17D-02 DXMaxT set to 4.59D-01 + ITU= 1 1 0 + Eigenvalues --- 0.00766 0.02071 0.04199 0.11828 0.14557 + Eigenvalues --- 0.15748 0.20364 0.21076 0.32844 0.37479 + Eigenvalues --- 0.40477 0.43058 0.43956 0.45755 0.46269 + Eigenvalues --- 0.468351000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-7.42855883D-06. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 3.95D-05 SmlDif= 1.00D-05 + RMS Error= 0.3765849814D-03 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 1.12220 -0.12220 + Iteration 1 RMS(Cart)= 0.00281035 RMS(Int)= 0.00002991 + Iteration 2 RMS(Cart)= 0.00001227 RMS(Int)= 0.00002650 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002650 + Iteration 1 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000397 + Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000442 + Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000484 + Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000507 + ITry= 1 IFail=0 DXMaxC= 7.54D-03 DCOld= 1.00D+10 DXMaxT= 4.59D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68711 0.00019 0.00100 0.00091 0.00192 2.68902 + R2 1.91531 0.00011 0.00015 0.00048 0.00063 1.91594 + R3 1.90174 0.00015 0.00020 0.00050 0.00070 1.90244 + R4 2.65880 0.00021 -0.00010 -0.00002 -0.00012 2.65868 + R5 1.90432 0.00006 0.00008 0.00008 0.00016 1.90448 + R6 1.92504 -0.00003 0.00000 -0.00001 -0.00001 1.92502 + R7 1.90756 0.00001 -0.00001 0.00005 0.00004 1.90760 + A1 1.98034 -0.00194 -0.00165 -0.00132 -0.00303 1.97731 + A2 1.92669 -0.00196 -0.00160 -0.00087 -0.00253 1.92415 + A3 1.97020 -0.00316 -0.00220 -0.00178 -0.00408 1.96613 + A4 2.02830 -0.00088 -0.00056 0.00076 0.00019 2.02849 + A5 1.88509 0.00023 -0.00042 -0.00051 -0.00094 1.88415 + A6 1.90453 -0.00343 -0.00117 0.00213 0.00094 1.90548 + A7 1.96048 -0.00002 0.00025 0.00001 0.00026 1.96074 + A8 1.89188 0.00003 0.00017 -0.00004 0.00012 1.89200 + A9 1.90588 -0.00007 0.00030 -0.00050 -0.00019 1.90569 + D1 1.50670 -0.01105 0.00000 0.00000 0.00000 1.50670 + D2 -0.63926 -0.00609 0.00230 -0.00296 -0.00064 -0.63990 + D3 -0.72474 -0.00354 0.00587 0.00420 0.01003 -0.71471 + D4 -2.87070 0.00142 0.00817 0.00125 0.00940 -2.86131 + D5 -0.66894 0.00161 0.00000 0.00000 0.00000 -0.66894 + D6 1.43848 0.00153 0.00065 -0.00064 0.00001 1.43849 + D7 1.46683 -0.00147 -0.00194 0.00159 -0.00035 1.46649 + D8 -2.70893 -0.00155 -0.00129 0.00095 -0.00034 -2.70927 + Item Value Threshold Converged? + Maximum Force 0.000206 0.000450 YES + RMS Force 0.000106 0.000300 YES + Maximum Displacement 0.007542 0.001800 NO + RMS Displacement 0.002809 0.001200 NO + Predicted change in Energy=-1.758408D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:33:04 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.307566 0.125857 -0.058843 + 2 7 0 0.028434 0.387545 -0.472923 + 3 7 0 0.982186 -0.596312 -0.153883 + 4 1 0 -1.498862 0.425159 0.890769 + 5 1 0 -1.537128 -0.841995 -0.213977 + 6 1 0 0.312071 1.266598 -0.069816 + 7 1 0 0.823311 -1.006070 0.765118 + 8 1 0 0.936935 -1.322735 -0.853361 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.422969 0.000000 + 3 N 2.402815 1.406912 0.000000 + 4 H 1.013873 2.047854 2.879288 0.000000 + 5 H 1.006729 2.007438 2.531978 1.681549 0.000000 + 6 H 1.981069 1.007809 1.981553 2.215902 2.808288 + 7 H 2.549668 2.026509 1.018679 2.730695 2.560707 + 8 H 2.787017 1.973616 1.009459 3.468462 2.600175 + 6 7 8 + 6 H 0.000000 + 7 H 2.474571 0.000000 + 8 H 2.776516 1.653076 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.14D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.196257 -0.192786 -0.049681 + 2 7 0 0.010626 0.550367 -0.176153 + 3 7 0 1.202580 -0.151034 0.082079 + 4 1 0 -1.558267 -0.211370 0.897178 + 5 1 0 -1.080463 -1.114095 -0.438636 + 6 1 0 -0.047025 1.344069 0.442226 + 7 1 0 1.106713 -0.805464 0.856829 + 8 1 0 1.460405 -0.658971 -0.751308 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.1921241 10.0500875 8.9217891 + Leave Link 202 at Wed Nov 27 13:33:04 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6107570119 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020184435 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6087385684 Hartrees. + Leave Link 301 at Wed Nov 27 13:33:04 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.54D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:33:04 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:33:04 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000137 0.000069 -0.000158 Ang= -0.03 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:33:04 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258249. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.200089266749 + DIIS: error= 1.51D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.200089266749 IErMin= 1 ErrMin= 1.51D-04 + ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-06 BMatP= 8.15D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.769 Goal= None Shift= 0.000 + RMSDP=2.43D-05 MaxDP=4.27D-04 OVMax= 1.08D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -167.200098404773 Delta-E= -0.000009138024 Rises=F Damp=F + DIIS: error= 3.28D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.200098404773 IErMin= 2 ErrMin= 3.28D-05 + ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-07 BMatP= 8.15D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.939D-01 0.109D+01 + Coeff: -0.939D-01 0.109D+01 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=9.00D-06 MaxDP=1.52D-04 DE=-9.14D-06 OVMax= 3.94D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -167.200098828001 Delta-E= -0.000000423228 Rises=F Damp=F + DIIS: error= 2.53D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.200098828001 IErMin= 3 ErrMin= 2.53D-05 + ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 3.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.718D-01 0.505D+00 0.567D+00 + Coeff: -0.718D-01 0.505D+00 0.567D+00 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=2.57D-06 MaxDP=5.06D-05 DE=-4.23D-07 OVMax= 1.07D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -167.200098972291 Delta-E= -0.000000144290 Rises=F Damp=F + DIIS: error= 4.76D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.200098972291 IErMin= 4 ErrMin= 4.76D-06 + ErrMax= 4.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-09 BMatP= 1.75D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.855D-02-0.123D+00 0.421D-01 0.107D+01 + Coeff: 0.855D-02-0.123D+00 0.421D-01 0.107D+01 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=1.88D-06 MaxDP=2.72D-05 DE=-1.44D-07 OVMax= 7.21D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.200098983219 Delta-E= -0.000000010928 Rises=F Damp=F + DIIS: error= 2.10D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.200098983219 IErMin= 5 ErrMin= 2.10D-06 + ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-10 BMatP= 5.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.714D-02-0.756D-01-0.137D-01 0.424D+00 0.659D+00 + Coeff: 0.714D-02-0.756D-01-0.137D-01 0.424D+00 0.659D+00 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=3.88D-07 MaxDP=6.31D-06 DE=-1.09D-08 OVMax= 1.41D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.200098984133 Delta-E= -0.000000000915 Rises=F Damp=F + DIIS: error= 4.19D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.200098984133 IErMin= 6 ErrMin= 4.19D-07 + ErrMax= 4.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-11 BMatP= 8.08D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D-04 0.319D-02-0.691D-02-0.612D-01 0.105D+00 0.960D+00 + Coeff: 0.108D-04 0.319D-02-0.691D-02-0.612D-01 0.105D+00 0.960D+00 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=2.28D-07 MaxDP=4.54D-06 DE=-9.15D-10 OVMax= 8.94D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.200098984256 Delta-E= -0.000000000123 Rises=F Damp=F + DIIS: error= 1.64D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.200098984256 IErMin= 7 ErrMin= 1.64D-07 + ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-12 BMatP= 4.55D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.819D-03 0.902D-02 0.555D-03-0.605D-01-0.595D-01 0.159D+00 + Coeff-Com: 0.953D+00 + Coeff: -0.819D-03 0.902D-02 0.555D-03-0.605D-01-0.595D-01 0.159D+00 + Coeff: 0.953D+00 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=8.56D-08 MaxDP=1.83D-06 DE=-1.23D-10 OVMax= 3.50D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -167.200098984267 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 2.82D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.200098984267 IErMin= 8 ErrMin= 2.82D-08 + ErrMax= 2.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-13 BMatP= 4.48D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.543D-04-0.840D-03 0.686D-03 0.829D-02-0.163D-02-0.721D-01 + Coeff-Com: -0.792D-01 0.114D+01 + Coeff: 0.543D-04-0.840D-03 0.686D-03 0.829D-02-0.163D-02-0.721D-01 + Coeff: -0.792D-01 0.114D+01 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=2.07D-08 MaxDP=4.02D-07 DE=-1.09D-11 OVMax= 9.23D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -167.200098984269 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 8.51D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -167.200098984269 IErMin= 9 ErrMin= 8.51D-09 + ErrMax= 8.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 1.64D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.392D-04-0.508D-03 0.137D-03 0.401D-02 0.151D-02-0.232D-01 + Coeff-Com: -0.557D-01 0.280D+00 0.794D+00 + Coeff: 0.392D-04-0.508D-03 0.137D-03 0.401D-02 0.151D-02-0.232D-01 + Coeff: -0.557D-01 0.280D+00 0.794D+00 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=3.31D-09 MaxDP=6.20D-08 DE=-1.93D-12 OVMax= 1.63D-07 + + SCF Done: E(RwB97XD) = -167.200098984 A.U. after 9 cycles + NFock= 9 Conv=0.33D-08 -V/T= 2.0043 + KE= 1.664766666223D+02 PE=-5.603920967670D+02 EE= 1.421065925921D+02 + Leave Link 502 at Wed Nov 27 13:33:07 2024, MaxMem= 24159191040 cpu: 36.3 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:33:07 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:33:07 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:33:08 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-7.78755410D-02-7.57933190D-01 6.56046266D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.003324410 0.014208170 -0.001696599 + 2 7 -0.001206402 -0.008090153 -0.009037803 + 3 7 0.001523205 0.003721147 0.007037522 + 4 1 0.003068595 -0.009794962 0.003734923 + 5 1 -0.000003995 -0.000018293 0.000003366 + 6 1 -0.000021779 0.000024175 -0.000018470 + 7 1 -0.000031313 -0.000043292 -0.000030922 + 8 1 -0.000003902 -0.000006793 0.000007983 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.014208170 RMS 0.004784510 + Leave Link 716 at Wed Nov 27 13:33:08 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.010964700 RMS 0.002961703 + Search for a local minimum. + Step number 4 out of a maximum of 34 on scan point 7 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .17626D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -1.75D-06 DEPred=-1.76D-06 R= 9.94D-01 + TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 7.7265D-01 4.5326D-02 + Trust test= 9.94D-01 RLast= 1.51D-02 DXMaxT set to 4.59D-01 + ITU= 1 1 1 0 + Eigenvalues --- 0.00894 0.02049 0.03929 0.11550 0.14551 + Eigenvalues --- 0.15792 0.20368 0.21086 0.32729 0.37445 + Eigenvalues --- 0.40043 0.43034 0.43777 0.45753 0.46180 + Eigenvalues --- 0.462861000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 + RFO step: Lambda=-6.67489884D-06. + NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 3.95D-05 SmlDif= 1.00D-05 + RMS Error= 0.1068960977D-03 NUsed= 3 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 1.16611 -0.19671 0.03060 + Iteration 1 RMS(Cart)= 0.00018855 RMS(Int)= 0.00000663 + Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000663 + Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000144 + Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000160 + ITry= 1 IFail=0 DXMaxC= 4.28D-04 DCOld= 1.00D+10 DXMaxT= 4.59D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68902 0.00003 0.00007 -0.00002 0.00005 2.68907 + R2 1.91594 0.00003 0.00007 0.00002 0.00008 1.91603 + R3 1.90244 0.00002 0.00007 -0.00001 0.00005 1.90249 + R4 2.65868 0.00003 0.00001 -0.00003 -0.00002 2.65865 + R5 1.90448 0.00001 0.00001 -0.00001 -0.00001 1.90448 + R6 1.92502 -0.00001 0.00000 0.00000 0.00000 1.92503 + R7 1.90760 0.00000 0.00001 0.00000 0.00001 1.90761 + A1 1.97731 -0.00186 -0.00009 -0.00002 -0.00010 1.97722 + A2 1.92415 -0.00192 -0.00002 0.00000 -0.00001 1.92414 + A3 1.96613 -0.00315 -0.00013 -0.00001 -0.00012 1.96601 + A4 2.02849 -0.00098 0.00017 0.00004 0.00022 2.02871 + A5 1.88415 0.00037 -0.00005 0.00009 0.00004 1.88419 + A6 1.90548 -0.00352 0.00045 -0.00002 0.00043 1.90591 + A7 1.96074 -0.00001 -0.00002 0.00002 0.00000 1.96074 + A8 1.89200 -0.00001 -0.00002 -0.00002 -0.00004 1.89196 + A9 1.90569 -0.00003 -0.00011 -0.00005 -0.00016 1.90553 + D1 1.50670 -0.01096 0.00000 0.00000 0.00000 1.50670 + D2 -0.63990 -0.00592 -0.00068 -0.00008 -0.00076 -0.64066 + D3 -0.71471 -0.00369 0.00020 0.00003 0.00024 -0.71447 + D4 -2.86131 0.00136 -0.00049 -0.00004 -0.00052 -2.86183 + D5 -0.66894 0.00157 0.00000 0.00000 0.00000 -0.66894 + D6 1.43849 0.00152 -0.00016 -0.00007 -0.00023 1.43826 + D7 1.46649 -0.00148 0.00043 0.00013 0.00056 1.46704 + D8 -2.70927 -0.00152 0.00027 0.00006 0.00033 -2.70894 + Item Value Threshold Converged? + Maximum Force 0.000032 0.000450 YES + RMS Force 0.000018 0.000300 YES + Maximum Displacement 0.000428 0.001800 YES + RMS Displacement 0.000189 0.001200 YES + Predicted change in Energy=-9.143296D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.423 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.0139 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0067 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4069 -DE/DX = 0.0 ! + ! R5 R(2,6) 1.0078 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0187 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0095 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 113.2917 -DE/DX = -0.0019 ! + ! A2 A(2,1,5) 110.2459 -DE/DX = -0.0019 ! + ! A3 A(4,1,5) 112.6507 -DE/DX = -0.0031 ! + ! A4 A(1,2,3) 116.2239 -DE/DX = -0.001 ! + ! A5 A(1,2,6) 107.9539 -DE/DX = 0.0004 ! + ! A6 A(3,2,6) 109.1759 -DE/DX = -0.0035 ! + ! A7 A(2,3,7) 112.3424 -DE/DX = 0.0 ! + ! A8 A(2,3,8) 108.4036 -DE/DX = 0.0 ! + ! A9 A(7,3,8) 109.1879 -DE/DX = 0.0 ! + ! D1 D(4,1,2,3) 86.3278 -DE/DX = -0.011 ! + ! D2 D(4,1,2,6) -36.6633 -DE/DX = -0.0059 ! + ! D3 D(5,1,2,3) -40.9498 -DE/DX = -0.0037 ! + ! D4 D(5,1,2,6) -163.9409 -DE/DX = 0.0014 ! + ! D5 D(1,2,3,7) -38.3276 -DE/DX = 0.0016 ! + ! D6 D(1,2,3,8) 82.4192 -DE/DX = 0.0015 ! + ! D7 D(6,2,3,7) 84.0235 -DE/DX = -0.0015 ! + ! D8 D(6,2,3,8) -155.2297 -DE/DX = -0.0015 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02586120 RMS(Int)= 0.01862523 + Iteration 2 RMS(Cart)= 0.00071099 RMS(Int)= 0.01860677 + Iteration 3 RMS(Cart)= 0.00001568 RMS(Int)= 0.01860676 + Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.01860676 + Iteration 1 RMS(Cart)= 0.01091248 RMS(Int)= 0.00829466 + Iteration 2 RMS(Cart)= 0.00490468 RMS(Int)= 0.00924418 + Iteration 3 RMS(Cart)= 0.00232394 RMS(Int)= 0.01024266 + Iteration 4 RMS(Cart)= 0.00114131 RMS(Int)= 0.01081822 + Iteration 5 RMS(Cart)= 0.00057199 RMS(Int)= 0.01112092 + Iteration 6 RMS(Cart)= 0.00028968 RMS(Int)= 0.01127640 + Iteration 7 RMS(Cart)= 0.00014747 RMS(Int)= 0.01135571 + Iteration 8 RMS(Cart)= 0.00007526 RMS(Int)= 0.01139610 + Iteration 9 RMS(Cart)= 0.00003846 RMS(Int)= 0.01141668 + Iteration 10 RMS(Cart)= 0.00001967 RMS(Int)= 0.01142718 + Iteration 11 RMS(Cart)= 0.00001006 RMS(Int)= 0.01143253 + Iteration 12 RMS(Cart)= 0.00000515 RMS(Int)= 0.01143526 + Iteration 13 RMS(Cart)= 0.00000263 RMS(Int)= 0.01143666 + Iteration 14 RMS(Cart)= 0.00000135 RMS(Int)= 0.01143738 + Iteration 15 RMS(Cart)= 0.00000069 RMS(Int)= 0.01143774 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:33:08 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.297714 0.111138 -0.046956 + 2 7 0 0.040598 0.380931 -0.448277 + 3 7 0 1.001027 -0.605668 -0.159104 + 4 1 0 -1.552307 0.489618 0.859046 + 5 1 0 -1.538903 -0.856722 -0.183599 + 6 1 0 0.294748 1.276043 -0.061029 + 7 1 0 0.842791 -1.041686 0.747895 + 8 1 0 0.949143 -1.315607 -0.874894 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.422999 0.000000 + 3 N 2.410518 1.406919 0.000000 + 4 H 1.014348 2.063554 2.959019 0.000000 + 5 H 1.006776 2.024022 2.552425 1.702915 0.000000 + 6 H 1.973103 1.007859 2.012284 2.208305 2.815313 + 7 H 2.557842 2.024397 1.018724 2.844950 2.564052 + 8 H 2.787373 1.971217 1.009485 3.538733 2.622754 + 6 7 8 + 6 H 0.000000 + 7 H 2.515269 0.000000 + 8 H 2.794148 1.649178 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 4.82D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.193253 -0.203072 -0.050016 + 2 7 0 0.012628 0.541730 -0.176692 + 3 7 0 1.212694 -0.143989 0.086087 + 4 1 0 -1.644571 -0.126954 0.855203 + 5 1 0 -1.086554 -1.144217 -0.391276 + 6 1 0 -0.081961 1.364752 0.397300 + 7 1 0 1.121035 -0.794090 0.865038 + 8 1 0 1.467565 -0.662171 -0.741916 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.7356426 9.9592553 8.8324551 + Leave Link 202 at Wed Nov 27 13:33:08 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.4562411373 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0019877169 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.4542534204 Hartrees. + Leave Link 301 at Wed Nov 27 13:33:08 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.60D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:33:08 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:33:08 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999907 0.013340 0.002610 -0.001439 Ang= 1.57 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.264727730746 + Leave Link 401 at Wed Nov 27 13:33:08 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258235. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.195220685128 + DIIS: error= 2.42D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.195220685128 IErMin= 1 ErrMin= 2.42D-03 + ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 1.45D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.768 Goal= None Shift= 0.000 + GapD= 0.768 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.14D-04 MaxDP=5.99D-03 OVMax= 1.35D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.196873374714 Delta-E= -0.001652689586 Rises=F Damp=F + DIIS: error= 4.77D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.196873374714 IErMin= 2 ErrMin= 4.77D-04 + ErrMax= 4.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-05 BMatP= 1.45D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.77D-03 + Coeff-Com: -0.121D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.121D+00 0.112D+01 + Gap= 0.382 Goal= None Shift= 0.000 + RMSDP=1.05D-04 MaxDP=2.12D-03 DE=-1.65D-03 OVMax= 4.56D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.196956048635 Delta-E= -0.000082673921 Rises=F Damp=F + DIIS: error= 2.00D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.196956048635 IErMin= 3 ErrMin= 2.00D-04 + ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 4.11D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 + Coeff-Com: -0.606D-01 0.417D+00 0.643D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.605D-01 0.417D+00 0.644D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=2.62D-05 MaxDP=6.50D-04 DE=-8.27D-05 OVMax= 1.11D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.196966219775 Delta-E= -0.000010171141 Rises=F Damp=F + DIIS: error= 7.07D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.196966219775 IErMin= 4 ErrMin= 7.07D-05 + ErrMax= 7.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 1.15D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D-01-0.144D+00 0.139D+00 0.993D+00 + Coeff: 0.115D-01-0.144D+00 0.139D+00 0.993D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=2.18D-05 MaxDP=3.96D-04 DE=-1.02D-05 OVMax= 8.45D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.196968030398 Delta-E= -0.000001810623 Rises=F Damp=F + DIIS: error= 2.06D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.196968030398 IErMin= 5 ErrMin= 2.06D-05 + ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-08 BMatP= 1.10D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.636D-02-0.664D-01 0.223D-01 0.359D+00 0.678D+00 + Coeff: 0.636D-02-0.664D-01 0.223D-01 0.359D+00 0.678D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=4.56D-06 MaxDP=7.53D-05 DE=-1.81D-06 OVMax= 1.66D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.196974081368 Delta-E= -0.000006050969 Rises=F Damp=F + DIIS: error= 2.70D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.196974081368 IErMin= 1 ErrMin= 2.70D-05 + ErrMax= 2.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=4.56D-06 MaxDP=7.53D-05 DE=-6.05D-06 OVMax= 1.12D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -167.196974147183 Delta-E= -0.000000065816 Rises=F Damp=F + DIIS: error= 6.90D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.196974147183 IErMin= 2 ErrMin= 6.90D-06 + ErrMax= 6.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-09 BMatP= 1.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.635D-01 0.936D+00 + Coeff: 0.635D-01 0.936D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=1.27D-06 MaxDP=2.12D-05 DE=-6.58D-08 OVMax= 4.80D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.196974151976 Delta-E= -0.000000004793 Rises=F Damp=F + DIIS: error= 6.22D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.196974151976 IErMin= 3 ErrMin= 6.22D-06 + ErrMax= 6.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-09 BMatP= 7.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.424D-01 0.459D+00 0.584D+00 + Coeff: -0.424D-01 0.459D+00 0.584D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=5.29D-07 MaxDP=7.89D-06 DE=-4.79D-09 OVMax= 2.13D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.196974156694 Delta-E= -0.000000004718 Rises=F Damp=F + DIIS: error= 7.23D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.196974156694 IErMin= 4 ErrMin= 7.23D-07 + ErrMax= 7.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-11 BMatP= 5.45D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.329D-02-0.299D-01 0.175D-01 0.102D+01 + Coeff: -0.329D-02-0.299D-01 0.175D-01 0.102D+01 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=3.54D-07 MaxDP=6.53D-06 DE=-4.72D-09 OVMax= 1.57D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -167.196974157028 Delta-E= -0.000000000334 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.196974157028 IErMin= 5 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-11 BMatP= 9.60D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.946D-02-0.133D+00-0.142D+00 0.459D+00 0.807D+00 + Coeff: 0.946D-02-0.133D+00-0.142D+00 0.459D+00 0.807D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=2.08D-07 MaxDP=3.98D-06 DE=-3.34D-10 OVMax= 9.76D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.196974157119 Delta-E= -0.000000000091 Rises=F Damp=F + DIIS: error= 7.11D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.196974157119 IErMin= 6 ErrMin= 7.11D-08 + ErrMax= 7.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 3.81D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.160D-02-0.149D-01-0.205D-01-0.361D-01 0.104D+00 0.965D+00 + Coeff: 0.160D-02-0.149D-01-0.205D-01-0.361D-01 0.104D+00 0.965D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=5.08D-08 MaxDP=8.35D-07 DE=-9.10D-11 OVMax= 2.46D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -167.196974157123 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 2.54D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.196974157123 IErMin= 7 ErrMin= 2.54D-08 + ErrMax= 2.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-14 BMatP= 1.34D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.564D-03 0.859D-02 0.888D-02-0.360D-01-0.514D-01 0.520D-01 + Coeff-Com: 0.102D+01 + Coeff: -0.564D-03 0.859D-02 0.888D-02-0.360D-01-0.514D-01 0.520D-01 + Coeff: 0.102D+01 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=1.24D-08 MaxDP=2.07D-07 DE=-4.29D-12 OVMax= 6.21D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -167.196974157126 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 5.57D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.196974157126 IErMin= 8 ErrMin= 5.57D-09 + ErrMax= 5.57D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-15 BMatP= 7.29D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.156D-03 0.177D-02 0.219D-02-0.218D-03-0.117D-01-0.673D-01 + Coeff-Com: 0.137D+00 0.939D+00 + Coeff: -0.156D-03 0.177D-02 0.219D-02-0.218D-03-0.117D-01-0.673D-01 + Coeff: 0.137D+00 0.939D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=3.12D-09 MaxDP=5.55D-08 DE=-2.90D-12 OVMax= 1.41D-07 + + SCF Done: E(RwB97XD) = -167.196974157 A.U. after 13 cycles + NFock= 13 Conv=0.31D-08 -V/T= 2.0045 + KE= 1.664540349124D+02 PE=-5.600892851294D+02 EE= 1.419840226395D+02 + Leave Link 502 at Wed Nov 27 13:33:11 2024, MaxMem= 24159191040 cpu: 40.1 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:33:11 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:33:11 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:33:12 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-1.42372119D-01-7.05758713D-01 6.56202988D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.005091889 0.013255405 -0.003153931 + 2 7 -0.004002433 -0.007775758 -0.012214973 + 3 7 -0.001079862 0.006703077 0.009444705 + 4 1 0.004884335 -0.011838062 0.003165942 + 5 1 0.000712032 0.001430404 0.001448675 + 6 1 0.004214937 -0.002592070 0.001287688 + 7 1 0.000339812 0.000335579 0.000559443 + 8 1 0.000023066 0.000481425 -0.000537548 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013255405 RMS 0.005695188 + Leave Link 716 at Wed Nov 27 13:33:12 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.014529155 RMS 0.004256085 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 8 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .17806D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00890 0.02038 0.03944 0.11649 0.14489 + Eigenvalues --- 0.15755 0.20364 0.21091 0.32676 0.37421 + Eigenvalues --- 0.40014 0.43034 0.43770 0.45754 0.46170 + Eigenvalues --- 0.462851000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-7.61700427D-04 EMin= 8.89977360D-03 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.03741031 RMS(Int)= 0.00196242 + Iteration 2 RMS(Cart)= 0.00162781 RMS(Int)= 0.00064840 + Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00064840 + Iteration 1 RMS(Cart)= 0.00013978 RMS(Int)= 0.00008989 + Iteration 2 RMS(Cart)= 0.00004970 RMS(Int)= 0.00009966 + Iteration 3 RMS(Cart)= 0.00001768 RMS(Int)= 0.00010718 + Iteration 4 RMS(Cart)= 0.00000630 RMS(Int)= 0.00011025 + Iteration 5 RMS(Cart)= 0.00000225 RMS(Int)= 0.00011138 + Iteration 6 RMS(Cart)= 0.00000081 RMS(Int)= 0.00011180 + ITry= 1 IFail=0 DXMaxC= 8.99D-02 DCOld= 1.00D+10 DXMaxT= 4.59D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68908 -0.00060 0.00000 0.01410 0.01410 2.70318 + R2 1.91684 -0.00282 0.00000 -0.00297 -0.00297 1.91387 + R3 1.90253 -0.00174 0.00000 -0.00042 -0.00042 1.90211 + R4 2.65869 -0.00382 0.00000 -0.00347 -0.00347 2.65522 + R5 1.90458 -0.00074 0.00000 0.00072 0.00072 1.90529 + R6 1.92511 0.00030 0.00000 0.00028 0.00028 1.92539 + R7 1.90765 0.00004 0.00000 -0.00027 -0.00027 1.90738 + A1 2.00117 -0.00288 0.00000 -0.02373 -0.02488 1.97629 + A2 1.94905 -0.00212 0.00000 -0.02182 -0.02301 1.92604 + A3 2.00402 -0.00347 0.00000 -0.03118 -0.03311 1.97091 + A4 2.03880 -0.00330 0.00000 -0.01781 -0.01840 2.02040 + A5 1.87254 0.00453 0.00000 0.00931 0.00809 1.88063 + A6 1.95162 -0.00765 0.00000 -0.04694 -0.04746 1.90416 + A7 1.95746 0.00030 0.00000 0.00638 0.00627 1.96373 + A8 1.88845 -0.00056 0.00000 0.00400 0.00389 1.89234 + A9 1.89897 0.00062 0.00000 0.00844 0.00823 1.90720 + D1 1.64633 -0.01453 0.00000 0.00000 0.00000 1.64633 + D2 -0.55986 -0.00555 0.00000 0.06908 0.06972 -0.49014 + D3 -0.67154 -0.00455 0.00000 0.09029 0.08926 -0.58228 + D4 -2.87773 0.00443 0.00000 0.15938 0.15898 -2.71875 + D5 -0.66895 0.00124 0.00000 0.00000 0.00000 -0.66895 + D6 1.42569 0.00183 0.00000 0.01706 0.01682 1.44250 + D7 1.49751 -0.00193 0.00000 -0.04316 -0.04250 1.45500 + D8 -2.69105 -0.00134 0.00000 -0.02610 -0.02568 -2.71673 + Item Value Threshold Converged? + Maximum Force 0.003817 0.000450 NO + RMS Force 0.001781 0.000300 NO + Maximum Displacement 0.089907 0.001800 NO + RMS Displacement 0.037495 0.001200 NO + Predicted change in Energy=-4.088252D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:33:12 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.309263 0.111463 -0.069040 + 2 7 0 0.035822 0.392196 -0.466718 + 3 7 0 0.982275 -0.600931 -0.163111 + 4 1 0 -1.546814 0.497136 0.836796 + 5 1 0 -1.495406 -0.875457 -0.136022 + 6 1 0 0.312191 1.256624 -0.027483 + 7 1 0 0.814027 -1.036364 0.742535 + 8 1 0 0.946550 -1.306620 -0.883874 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.430459 0.000000 + 3 N 2.401562 1.405080 0.000000 + 4 H 1.012775 2.053022 2.932892 0.000000 + 5 H 1.006552 2.015182 2.492990 1.683161 0.000000 + 6 H 1.985505 1.008238 1.979374 2.186252 2.797312 + 7 H 2.546473 2.026988 1.018874 2.816750 2.476133 + 8 H 2.786325 1.972161 1.009341 3.525777 2.590045 + 6 7 8 + 6 H 0.000000 + 7 H 2.470337 0.000000 + 8 H 2.775975 1.654027 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.50D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.194395 -0.204170 -0.061197 + 2 7 0 0.013490 0.553309 -0.177172 + 3 7 0 1.202033 -0.148538 0.085557 + 4 1 0 -1.629386 -0.125475 0.850013 + 5 1 0 -1.037176 -1.158624 -0.339492 + 6 1 0 -0.053279 1.336907 0.453747 + 7 1 0 1.103231 -0.808745 0.855278 + 8 1 0 1.468709 -0.648265 -0.749863 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.1596023 10.0593268 8.8871637 + Leave Link 202 at Wed Nov 27 13:33:12 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.5398315808 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020041562 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.5378274246 Hartrees. + Leave Link 301 at Wed Nov 27 13:33:12 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.48D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:33:12 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:33:12 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999988 -0.004779 0.000536 0.000274 Ang= -0.55 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.265486009491 + Leave Link 401 at Wed Nov 27 13:33:12 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258235. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.196004861054 + DIIS: error= 2.23D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.196004861054 IErMin= 1 ErrMin= 2.23D-03 + ErrMax= 2.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 1.19D-03 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.23D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.762 Goal= None Shift= 0.000 + GapD= 0.762 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.04D-04 MaxDP=4.69D-03 OVMax= 1.40D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.197375059589 Delta-E= -0.001370198535 Rises=F Damp=F + DIIS: error= 4.97D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.197375059589 IErMin= 2 ErrMin= 4.97D-04 + ErrMax= 4.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 1.19D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.97D-03 + Coeff-Com: -0.116D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.116D+00 0.112D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.05D-04 MaxDP=1.93D-03 DE=-1.37D-03 OVMax= 4.95D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.197448359459 Delta-E= -0.000073299870 Rises=F Damp=F + DIIS: error= 2.04D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.197448359459 IErMin= 3 ErrMin= 2.04D-04 + ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-06 BMatP= 3.50D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 + Coeff-Com: -0.542D-01 0.354D+00 0.700D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.541D-01 0.353D+00 0.701D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=3.11D-05 MaxDP=4.81D-04 DE=-7.33D-05 OVMax= 1.18D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.197455902358 Delta-E= -0.000007542899 Rises=F Damp=F + DIIS: error= 8.06D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.197455902358 IErMin= 4 ErrMin= 8.06D-05 + ErrMax= 8.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 7.99D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.399D-02-0.972D-01 0.255D+00 0.838D+00 + Coeff: 0.399D-02-0.972D-01 0.255D+00 0.838D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=2.02D-05 MaxDP=2.86D-04 DE=-7.54D-06 OVMax= 7.92D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.197457848060 Delta-E= -0.000001945702 Rises=F Damp=F + DIIS: error= 1.91D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.197457848060 IErMin= 5 ErrMin= 1.91D-05 + ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-08 BMatP= 1.53D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.572D-02-0.571D-01 0.899D-02 0.225D+00 0.818D+00 + Coeff: 0.572D-02-0.571D-01 0.899D-02 0.225D+00 0.818D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=6.38D-06 MaxDP=9.65D-05 DE=-1.95D-06 OVMax= 2.41D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.197464279151 Delta-E= -0.000006431091 Rises=F Damp=F + DIIS: error= 2.55D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.197464279151 IErMin= 1 ErrMin= 2.55D-05 + ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-08 BMatP= 9.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=6.38D-06 MaxDP=9.65D-05 DE=-6.43D-06 OVMax= 9.13D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.197464337364 Delta-E= -0.000000058214 Rises=F Damp=F + DIIS: error= 4.30D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.197464337364 IErMin= 2 ErrMin= 4.30D-06 + ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-09 BMatP= 9.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.924D-02 0.991D+00 + Coeff: 0.924D-02 0.991D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=9.87D-07 MaxDP=1.68D-05 DE=-5.82D-08 OVMax= 3.58D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.197464340174 Delta-E= -0.000000002810 Rises=F Damp=F + DIIS: error= 4.21D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.197464340174 IErMin= 3 ErrMin= 4.21D-06 + ErrMax= 4.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-09 BMatP= 4.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.404D-01 0.467D+00 0.573D+00 + Coeff: -0.404D-01 0.467D+00 0.573D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=3.63D-07 MaxDP=6.13D-06 DE=-2.81D-09 OVMax= 1.39D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.197464342678 Delta-E= -0.000000002504 Rises=F Damp=F + DIIS: error= 4.69D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.197464342678 IErMin= 4 ErrMin= 4.69D-07 + ErrMax= 4.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 2.97D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.140D-02-0.682D-01-0.192D-01 0.109D+01 + Coeff: 0.140D-02-0.682D-01-0.192D-01 0.109D+01 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=2.51D-07 MaxDP=4.76D-06 DE=-2.50D-09 OVMax= 1.10D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -167.197464342834 Delta-E= -0.000000000157 Rises=F Damp=F + DIIS: error= 2.68D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.197464342834 IErMin= 5 ErrMin= 2.68D-07 + ErrMax= 2.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 4.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.785D-02-0.118D+00-0.112D+00 0.524D+00 0.699D+00 + Coeff: 0.785D-02-0.118D+00-0.112D+00 0.524D+00 0.699D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=9.80D-08 MaxDP=1.93D-06 DE=-1.57D-10 OVMax= 4.35D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.197464342868 Delta-E= -0.000000000034 Rises=F Damp=F + DIIS: error= 5.28D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.197464342868 IErMin= 6 ErrMin= 5.28D-08 + ErrMax= 5.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-13 BMatP= 2.21D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.831D-03-0.679D-02-0.111D-01-0.479D-01 0.897D-01 0.975D+00 + Coeff: 0.831D-03-0.679D-02-0.111D-01-0.479D-01 0.897D-01 0.975D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=2.74D-08 MaxDP=5.40D-07 DE=-3.38D-11 OVMax= 1.32D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -167.197464342872 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.23D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.197464342872 IErMin= 7 ErrMin= 1.23D-08 + ErrMax= 1.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-14 BMatP= 5.91D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.342D-03 0.567D-02 0.495D-02-0.334D-01-0.344D-01 0.792D-01 + Coeff-Com: 0.978D+00 + Coeff: -0.342D-03 0.567D-02 0.495D-02-0.334D-01-0.344D-01 0.792D-01 + Coeff: 0.978D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=6.23D-09 MaxDP=1.09D-07 DE=-3.84D-12 OVMax= 2.80D-07 + + SCF Done: E(RwB97XD) = -167.197464343 A.U. after 12 cycles + NFock= 12 Conv=0.62D-08 -V/T= 2.0043 + KE= 1.664742826915D+02 PE=-5.602465331894D+02 EE= 1.420369587304D+02 + Leave Link 502 at Wed Nov 27 13:33:15 2024, MaxMem= 24159191040 cpu: 36.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:33:15 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:33:15 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:33:16 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-9.05152253D-02-7.23384009D-01 7.09697473D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.004485232 0.013558902 -0.004090336 + 2 7 -0.000999883 -0.007262636 -0.008575984 + 3 7 0.001205783 0.003418544 0.006901445 + 4 1 0.003589950 -0.009369207 0.004758666 + 5 1 0.000257420 -0.000246997 0.000669089 + 6 1 0.000327936 -0.000222368 0.000337003 + 7 1 0.000074997 0.000154544 0.000030195 + 8 1 0.000029030 -0.000030782 -0.000030078 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013558902 RMS 0.004712345 + Leave Link 716 at Wed Nov 27 13:33:16 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.011159365 RMS 0.003021260 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 8 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .23031D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -4.90D-04 DEPred=-4.09D-04 R= 1.20D+00 + TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 7.7265D-01 6.4409D-01 + Trust test= 1.20D+00 RLast= 2.15D-01 DXMaxT set to 6.44D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00676 0.02058 0.04055 0.11648 0.14559 + Eigenvalues --- 0.15793 0.20361 0.21119 0.32853 0.37596 + Eigenvalues --- 0.40238 0.43062 0.43807 0.45753 0.46272 + Eigenvalues --- 0.466321000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-4.87843047D-05 EMin= 6.75732841D-03 + Quartic linear search produced a step of 0.26238. + Iteration 1 RMS(Cart)= 0.02033711 RMS(Int)= 0.00078871 + Iteration 2 RMS(Cart)= 0.00057411 RMS(Int)= 0.00043227 + Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00043227 + Iteration 1 RMS(Cart)= 0.00010060 RMS(Int)= 0.00006747 + Iteration 2 RMS(Cart)= 0.00003950 RMS(Int)= 0.00007500 + Iteration 3 RMS(Cart)= 0.00001629 RMS(Int)= 0.00008165 + Iteration 4 RMS(Cart)= 0.00000711 RMS(Int)= 0.00008491 + Iteration 5 RMS(Cart)= 0.00000328 RMS(Int)= 0.00008641 + Iteration 6 RMS(Cart)= 0.00000158 RMS(Int)= 0.00008710 + Iteration 7 RMS(Cart)= 0.00000078 RMS(Int)= 0.00008742 + ITry= 1 IFail=0 DXMaxC= 5.69D-02 DCOld= 1.00D+10 DXMaxT= 6.44D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.70318 0.00020 0.00370 0.00682 0.01052 2.71369 + R2 1.91387 -0.00015 -0.00078 0.00272 0.00194 1.91580 + R3 1.90211 0.00015 -0.00011 0.00293 0.00282 1.90492 + R4 2.65522 -0.00013 -0.00091 -0.00035 -0.00127 2.65395 + R5 1.90529 0.00005 0.00019 0.00065 0.00084 1.90613 + R6 1.92539 -0.00005 0.00007 -0.00014 -0.00007 1.92532 + R7 1.90738 0.00004 -0.00007 0.00013 0.00006 1.90744 + A1 1.97629 -0.00226 -0.00653 -0.01154 -0.01890 1.95739 + A2 1.92604 -0.00213 -0.00604 -0.01004 -0.01694 1.90910 + A3 1.97091 -0.00327 -0.00869 -0.01683 -0.02704 1.94387 + A4 2.02040 -0.00091 -0.00483 0.00106 -0.00399 2.01640 + A5 1.88063 0.00059 0.00212 -0.00409 -0.00233 1.87829 + A6 1.90416 -0.00387 -0.01245 0.00283 -0.00993 1.89423 + A7 1.96373 -0.00004 0.00165 0.00062 0.00224 1.96597 + A8 1.89234 0.00008 0.00102 0.00079 0.00178 1.89412 + A9 1.90720 0.00006 0.00216 -0.00044 0.00166 1.90886 + D1 1.64633 -0.01116 0.00000 0.00000 0.00000 1.64633 + D2 -0.49014 -0.00594 0.01829 -0.00125 0.01737 -0.47277 + D3 -0.58228 -0.00316 0.02342 0.04030 0.06296 -0.51931 + D4 -2.71875 0.00206 0.04171 0.03905 0.08033 -2.63842 + D5 -0.66895 0.00133 0.00000 0.00000 0.00000 -0.66894 + D6 1.44250 0.00144 0.00441 0.00038 0.00475 1.44726 + D7 1.45500 -0.00157 -0.01115 -0.00242 -0.01344 1.44156 + D8 -2.71673 -0.00145 -0.00674 -0.00204 -0.00869 -2.72542 + Item Value Threshold Converged? + Maximum Force 0.000683 0.000450 NO + RMS Force 0.000230 0.000300 YES + Maximum Displacement 0.056853 0.001800 NO + RMS Displacement 0.020364 0.001200 NO + Predicted change in Energy=-6.976875D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:33:16 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.317355 0.113752 -0.084243 + 2 7 0 0.036000 0.396860 -0.472119 + 3 7 0 0.975230 -0.600858 -0.164267 + 4 1 0 -1.543942 0.502646 0.824166 + 5 1 0 -1.470176 -0.882403 -0.105937 + 6 1 0 0.313083 1.250832 -0.012341 + 7 1 0 0.798828 -1.040732 0.737633 + 8 1 0 0.947715 -1.302050 -0.889809 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.436025 0.000000 + 3 N 2.402710 1.404410 0.000000 + 4 H 1.013799 2.046402 2.922490 0.000000 + 5 H 1.008042 2.009768 2.462251 1.669998 0.000000 + 6 H 1.989083 1.008682 1.972379 2.169809 2.781990 + 7 H 2.546869 2.027825 1.018837 2.806791 2.425913 + 8 H 2.789977 1.972811 1.009375 3.521788 2.576190 + 6 7 8 + 6 H 0.000000 + 7 H 2.459609 0.000000 + 8 H 2.773069 1.654999 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 7.20D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.197699 -0.205378 -0.069278 + 2 7 0 0.014077 0.557975 -0.174433 + 3 7 0 1.199412 -0.149253 0.084752 + 4 1 0 -1.621494 -0.125309 0.848205 + 5 1 0 -1.008564 -1.167308 -0.303945 + 6 1 0 -0.050698 1.324945 0.477487 + 7 1 0 1.098435 -0.818169 0.846582 + 8 1 0 1.471784 -0.637563 -0.755609 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.9767875 10.0736815 8.8861562 + Leave Link 202 at Wed Nov 27 13:33:16 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.5089123497 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020079390 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.5069044107 Hartrees. + Leave Link 301 at Wed Nov 27 13:33:16 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.43D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:33:16 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:33:16 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999996 -0.002574 0.000284 -0.000563 Ang= -0.30 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.266212066643 + Leave Link 401 at Wed Nov 27 13:33:16 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258249. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.197051307071 + DIIS: error= 1.16D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.197051307071 IErMin= 1 ErrMin= 1.16D-03 + ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-04 BMatP= 3.83D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.761 Goal= None Shift= 0.000 + GapD= 0.761 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.68D-04 MaxDP=3.15D-03 OVMax= 7.91D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.197490056690 Delta-E= -0.000438749619 Rises=F Damp=F + DIIS: error= 2.87D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.197490056690 IErMin= 2 ErrMin= 2.87D-04 + ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 3.83D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03 + Coeff-Com: -0.103D+00 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.103D+00 0.110D+01 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=6.22D-05 MaxDP=1.24D-03 DE=-4.39D-04 OVMax= 2.87D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.197512144460 Delta-E= -0.000022087770 Rises=F Damp=F + DIIS: error= 1.57D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.197512144460 IErMin= 3 ErrMin= 1.57D-04 + ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-06 BMatP= 1.33D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 + Coeff-Com: -0.687D-01 0.477D+00 0.591D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.686D-01 0.476D+00 0.592D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.81D-05 MaxDP=3.15D-04 DE=-2.21D-05 OVMax= 7.19D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.197517382093 Delta-E= -0.000005237632 Rises=F Damp=F + DIIS: error= 3.88D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.197517382093 IErMin= 4 ErrMin= 3.88D-05 + ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-07 BMatP= 6.17D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.643D-02-0.112D+00 0.100D+00 0.101D+01 + Coeff: 0.643D-02-0.112D+00 0.100D+00 0.101D+01 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=1.39D-05 MaxDP=1.88D-04 DE=-5.24D-06 OVMax= 5.36D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.197517992052 Delta-E= -0.000000609959 Rises=F Damp=F + DIIS: error= 1.20D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.197517992052 IErMin= 5 ErrMin= 1.20D-05 + ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-08 BMatP= 3.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.664D-02-0.690D-01-0.545D-02 0.335D+00 0.733D+00 + Coeff: 0.664D-02-0.690D-01-0.545D-02 0.335D+00 0.733D+00 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=3.38D-06 MaxDP=5.36D-05 DE=-6.10D-07 OVMax= 1.22D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.197520668986 Delta-E= -0.000002676934 Rises=F Damp=F + DIIS: error= 2.37D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.197520668986 IErMin= 1 ErrMin= 2.37D-05 + ErrMax= 2.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-08 BMatP= 8.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=3.38D-06 MaxDP=5.36D-05 DE=-2.68D-06 OVMax= 6.19D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.197520716455 Delta-E= -0.000000047469 Rises=F Damp=F + DIIS: error= 3.39D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.197520716455 IErMin= 2 ErrMin= 3.39D-06 + ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 8.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.219D-01 0.102D+01 + Coeff: -0.219D-01 0.102D+01 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=6.81D-07 MaxDP=1.15D-05 DE=-4.75D-08 OVMax= 2.38D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.197520717782 Delta-E= -0.000000001327 Rises=F Damp=F + DIIS: error= 3.36D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.197520717782 IErMin= 3 ErrMin= 3.36D-06 + ErrMax= 3.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 2.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.372D-01 0.486D+00 0.551D+00 + Coeff: -0.372D-01 0.486D+00 0.551D+00 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=2.48D-07 MaxDP=4.53D-06 DE=-1.33D-09 OVMax= 9.18D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.197520719166 Delta-E= -0.000000001384 Rises=F Damp=F + DIIS: error= 3.44D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.197520719166 IErMin= 4 ErrMin= 3.44D-07 + ErrMax= 3.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 1.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.158D-02-0.217D-01 0.443D-01 0.979D+00 + Coeff: -0.158D-02-0.217D-01 0.443D-01 0.979D+00 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=1.55D-07 MaxDP=2.88D-06 DE=-1.38D-09 OVMax= 6.47D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.197520719237 Delta-E= -0.000000000071 Rises=F Damp=F + DIIS: error= 2.02D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.197520719237 IErMin= 5 ErrMin= 2.02D-07 + ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-12 BMatP= 2.86D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.506D-02-0.854D-01-0.683D-01 0.393D+00 0.756D+00 + Coeff: 0.506D-02-0.854D-01-0.683D-01 0.393D+00 0.756D+00 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=7.04D-08 MaxDP=1.35D-06 DE=-7.13D-11 OVMax= 2.94D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.197520719256 Delta-E= -0.000000000019 Rises=F Damp=F + DIIS: error= 4.32D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.197520719256 IErMin= 6 ErrMin= 4.32D-08 + ErrMax= 4.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-13 BMatP= 9.71D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D-02-0.144D-01-0.200D-01-0.512D-01 0.170D+00 0.914D+00 + Coeff: 0.128D-02-0.144D-01-0.200D-01-0.512D-01 0.170D+00 0.914D+00 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=2.71D-08 MaxDP=5.13D-07 DE=-1.88D-11 OVMax= 1.21D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -167.197520719256 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.18D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -167.197520719256 IErMin= 7 ErrMin= 1.18D-08 + ErrMax= 1.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-14 BMatP= 6.57D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.276D-03 0.522D-02 0.354D-02-0.343D-01-0.489D-01 0.720D-01 + Coeff-Com: 0.100D+01 + Coeff: -0.276D-03 0.522D-02 0.354D-02-0.343D-01-0.489D-01 0.720D-01 + Coeff: 0.100D+01 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=7.31D-09 MaxDP=1.35D-07 DE= 1.71D-13 OVMax= 3.21D-07 + + SCF Done: E(RwB97XD) = -167.197520719 A.U. after 12 cycles + NFock= 12 Conv=0.73D-08 -V/T= 2.0043 + KE= 1.664751596670D+02 PE=-5.601710904545D+02 EE= 1.419915056575D+02 + Leave Link 502 at Wed Nov 27 13:33:18 2024, MaxMem= 24159191040 cpu: 36.6 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:33:19 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:33:19 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:33:20 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-5.91398424D-02-7.30567390D-01 7.37080343D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.003313332 0.011760929 -0.003004912 + 2 7 -0.000710555 -0.006312677 -0.007527229 + 3 7 0.001228922 0.002714043 0.006077245 + 4 1 0.002871949 -0.008159832 0.004357168 + 5 1 -0.000103642 -0.000197965 0.000043274 + 6 1 -0.000087340 0.000101361 -0.000043986 + 7 1 0.000127203 0.000147689 0.000056677 + 8 1 -0.000013204 -0.000053549 0.000041761 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011760929 RMS 0.004057317 + Leave Link 716 at Wed Nov 27 13:33:20 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009557907 RMS 0.002600709 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 8 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .11350D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -5.64D-05 DEPred=-6.98D-05 R= 8.08D-01 + TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.0832D+00 3.3713D-01 + Trust test= 8.08D-01 RLast= 1.12D-01 DXMaxT set to 6.44D-01 + ITU= 1 1 0 + Eigenvalues --- 0.00940 0.02060 0.04040 0.11479 0.14684 + Eigenvalues --- 0.15837 0.20353 0.21083 0.32856 0.37467 + Eigenvalues --- 0.40372 0.43063 0.43850 0.45752 0.46275 + Eigenvalues --- 0.468181000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-5.63949947D-06. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 5.64D-05 SmlDif= 1.00D-05 + RMS Error= 0.2354735119D-03 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 0.97749 0.02251 + Iteration 1 RMS(Cart)= 0.00079068 RMS(Int)= 0.00000678 + Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000676 + Iteration 1 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000137 + Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000152 + ITry= 1 IFail=0 DXMaxC= 1.95D-03 DCOld= 1.00D+10 DXMaxT= 6.44D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.71369 0.00022 -0.00024 0.00049 0.00025 2.71395 + R2 1.91580 0.00013 -0.00004 0.00036 0.00032 1.91612 + R3 1.90492 0.00021 -0.00006 0.00051 0.00044 1.90537 + R4 2.65395 0.00026 0.00003 0.00036 0.00039 2.65434 + R5 1.90613 0.00004 -0.00002 0.00002 0.00000 1.90613 + R6 1.92532 -0.00004 0.00000 0.00000 0.00000 1.92532 + R7 1.90744 0.00001 0.00000 0.00007 0.00007 1.90751 + A1 1.95739 -0.00161 0.00043 -0.00038 0.00006 1.95744 + A2 1.90910 -0.00158 0.00038 0.00016 0.00056 1.90965 + A3 1.94387 -0.00307 0.00061 -0.00114 -0.00050 1.94336 + A4 2.01640 -0.00067 0.00009 0.00084 0.00093 2.01733 + A5 1.87829 0.00032 0.00005 -0.00013 -0.00007 1.87822 + A6 1.89423 -0.00318 0.00022 0.00101 0.00124 1.89547 + A7 1.96597 0.00002 -0.00005 -0.00028 -0.00033 1.96564 + A8 1.89412 0.00009 -0.00004 -0.00017 -0.00021 1.89391 + A9 1.90886 0.00002 -0.00004 -0.00077 -0.00081 1.90805 + D1 1.64633 -0.00956 0.00000 0.00000 0.00000 1.64633 + D2 -0.47277 -0.00524 -0.00039 -0.00177 -0.00216 -0.47494 + D3 -0.51931 -0.00333 -0.00142 0.00160 0.00020 -0.51912 + D4 -2.63842 0.00099 -0.00181 -0.00016 -0.00196 -2.64038 + D5 -0.66894 0.00106 0.00000 0.00000 0.00000 -0.66894 + D6 1.44726 0.00116 -0.00011 -0.00127 -0.00138 1.44588 + D7 1.44156 -0.00140 0.00030 0.00117 0.00147 1.44303 + D8 -2.72542 -0.00129 0.00020 -0.00010 0.00010 -2.72533 + Item Value Threshold Converged? + Maximum Force 0.000258 0.000450 YES + RMS Force 0.000113 0.000300 YES + Maximum Displacement 0.001954 0.001800 NO + RMS Displacement 0.000791 0.001200 YES + Predicted change in Energy=-6.486496D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:33:20 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.317475 0.113975 -0.084294 + 2 7 0 0.036279 0.396725 -0.471532 + 3 7 0 0.976055 -0.600940 -0.164231 + 4 1 0 -1.544356 0.502595 0.824346 + 5 1 0 -1.471210 -0.882274 -0.106157 + 6 1 0 0.312771 1.251478 -0.012849 + 7 1 0 0.799560 -1.041228 0.737447 + 8 1 0 0.947759 -1.302285 -0.889648 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.436159 0.000000 + 3 N 2.403700 1.404618 0.000000 + 4 H 1.013967 2.046685 2.923619 0.000000 + 5 H 1.008277 2.010437 2.464067 1.670044 0.000000 + 6 H 1.989151 1.008683 1.973403 2.170401 2.782838 + 7 H 2.547860 2.027792 1.018836 2.808004 2.427618 + 8 H 2.790282 1.972879 1.009413 3.522216 2.577145 + 6 7 8 + 6 H 0.000000 + 7 H 2.460978 0.000000 + 8 H 2.773751 1.654555 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 8.40D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.198089 -0.205278 -0.069230 + 2 7 0 0.014113 0.557658 -0.174339 + 3 7 0 1.200019 -0.149076 0.084707 + 4 1 0 -1.621999 -0.125068 0.848373 + 5 1 0 -1.009789 -1.167670 -0.303680 + 6 1 0 -0.051314 1.325803 0.476132 + 7 1 0 1.099188 -0.817906 0.846631 + 8 1 0 1.471613 -0.638286 -0.755427 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.9922156 10.0662593 8.8805387 + Leave Link 202 at Wed Nov 27 13:33:20 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.4936674321 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0020078137 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.4916596183 Hartrees. + Leave Link 301 at Wed Nov 27 13:33:20 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3684. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.43D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:33:20 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:33:20 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000205 -0.000031 0.000007 Ang= 0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:33:20 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258235. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.197520787499 + DIIS: error= 3.33D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.197520787499 IErMin= 1 ErrMin= 3.33D-05 + ErrMax= 3.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-07 BMatP= 5.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.762 Goal= None Shift= 0.000 + RMSDP=6.40D-06 MaxDP=9.01D-05 OVMax= 2.20D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -167.197521363237 Delta-E= -0.000000575738 Rises=F Damp=F + DIIS: error= 8.75D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.197521363237 IErMin= 2 ErrMin= 8.75D-06 + ErrMax= 8.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 5.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.787D-01 0.108D+01 + Coeff: -0.787D-01 0.108D+01 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=2.26D-06 MaxDP=4.25D-05 DE=-5.76D-07 OVMax= 8.07D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -167.197521393675 Delta-E= -0.000000030438 Rises=F Damp=F + DIIS: error= 6.13D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.197521393675 IErMin= 3 ErrMin= 6.13D-06 + ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-09 BMatP= 2.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.637D-01 0.439D+00 0.625D+00 + Coeff: -0.637D-01 0.439D+00 0.625D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=6.23D-07 MaxDP=1.26D-05 DE=-3.04D-08 OVMax= 2.42D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -167.197521401466 Delta-E= -0.000000007792 Rises=F Damp=F + DIIS: error= 1.40D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.197521401466 IErMin= 4 ErrMin= 1.40D-06 + ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-10 BMatP= 9.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.951D-03-0.777D-01 0.868D-01 0.990D+00 + Coeff: 0.951D-03-0.777D-01 0.868D-01 0.990D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=5.01D-07 MaxDP=8.82D-06 DE=-7.79D-09 OVMax= 1.45D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.197521402152 Delta-E= -0.000000000685 Rises=F Damp=F + DIIS: error= 5.94D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.197521402152 IErMin= 5 ErrMin= 5.94D-07 + ErrMax= 5.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-11 BMatP= 4.11D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.514D-02-0.618D-01-0.131D-01 0.371D+00 0.699D+00 + Coeff: 0.514D-02-0.618D-01-0.131D-01 0.371D+00 0.699D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.15D-07 MaxDP=1.68D-06 DE=-6.85D-10 OVMax= 3.65D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -167.197521402217 Delta-E= -0.000000000065 Rises=F Damp=F + DIIS: error= 2.00D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.197521402217 IErMin= 6 ErrMin= 2.00D-07 + ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-12 BMatP= 6.17D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-02-0.163D-01-0.152D-01 0.359D-01 0.253D+00 0.740D+00 + Coeff: 0.197D-02-0.163D-01-0.152D-01 0.359D-01 0.253D+00 0.740D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=4.99D-08 MaxDP=7.93D-07 DE=-6.47D-11 OVMax= 1.49D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.197521402226 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 5.32D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.197521402226 IErMin= 7 ErrMin= 5.32D-08 + ErrMax= 5.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-13 BMatP= 6.68D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.557D-03 0.719D-02 0.166D-02-0.436D-01-0.885D-01 0.376D-01 + Coeff-Com: 0.109D+01 + Coeff: -0.557D-03 0.719D-02 0.166D-02-0.436D-01-0.885D-01 0.376D-01 + Coeff: 0.109D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=3.20D-08 MaxDP=5.07D-07 DE=-9.32D-12 OVMax= 9.78D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -167.197521402227 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 7.01D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.197521402227 IErMin= 8 ErrMin= 7.01D-09 + ErrMax= 7.01D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-14 BMatP= 3.35D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.195D-04-0.969D-04 0.610D-03 0.301D-02-0.826D-02-0.398D-01 + Coeff-Com: -0.633D-01 0.111D+01 + Coeff: -0.195D-04-0.969D-04 0.610D-03 0.301D-02-0.826D-02-0.398D-01 + Coeff: -0.633D-01 0.111D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=5.79D-09 MaxDP=1.04D-07 DE=-1.31D-12 OVMax= 2.19D-07 + + SCF Done: E(RwB97XD) = -167.197521402 A.U. after 8 cycles + NFock= 8 Conv=0.58D-08 -V/T= 2.0043 + KE= 1.664733765694D+02 PE=-5.601397545446D+02 EE= 1.419771969547D+02 + Leave Link 502 at Wed Nov 27 13:33:22 2024, MaxMem= 24159191040 cpu: 33.2 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3684. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:33:22 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:33:22 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:33:23 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-5.99893839D-02-7.30589155D-01 7.36791369D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.003240062 0.011594073 -0.002854061 + 2 7 -0.000798381 -0.006382108 -0.007664017 + 3 7 0.000995651 0.002815378 0.006148941 + 4 1 0.002921082 -0.008193325 0.004246391 + 5 1 -0.000013467 -0.000008263 0.000007914 + 6 1 -0.000005993 0.000005059 0.000002537 + 7 1 0.000146506 0.000170507 0.000107258 + 8 1 -0.000005336 -0.000001321 0.000005037 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011594073 RMS 0.004049984 + Leave Link 716 at Wed Nov 27 13:33:23 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009646956 RMS 0.002622742 + Search for a local minimum. + Step number 4 out of a maximum of 34 on scan point 8 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .91031D-05 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -6.83D-07 DEPred=-6.49D-07 R= 1.05D+00 + Trust test= 1.05D+00 RLast= 4.11D-03 DXMaxT set to 6.44D-01 + ITU= 0 1 1 0 + Eigenvalues --- 0.00948 0.02068 0.03919 0.11449 0.14567 + Eigenvalues --- 0.15841 0.20313 0.21132 0.32788 0.37728 + Eigenvalues --- 0.39831 0.43030 0.43653 0.45747 0.46281 + Eigenvalues --- 0.463671000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 + RFO step: Lambda=-5.22442433D-06. + NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 5.64D-05 SmlDif= 1.00D-05 + RMS Error= 0.8553014457D-04 NUsed= 3 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 1.07979 -0.07642 -0.00337 + Iteration 1 RMS(Cart)= 0.00007000 RMS(Int)= 0.00000124 + Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000124 + Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000074 + ITry= 1 IFail=0 DXMaxC= 1.36D-04 DCOld= 1.00D+10 DXMaxT= 6.44D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.71395 0.00002 0.00006 0.00002 0.00008 2.71402 + R2 1.91612 0.00001 0.00003 0.00000 0.00004 1.91616 + R3 1.90537 0.00001 0.00004 -0.00001 0.00003 1.90540 + R4 2.65434 0.00001 0.00003 0.00000 0.00003 2.65437 + R5 1.90613 0.00000 0.00000 0.00000 0.00001 1.90614 + R6 1.92532 0.00000 0.00000 0.00000 0.00000 1.92533 + R7 1.90751 0.00000 0.00001 0.00000 0.00000 1.90752 + A1 1.95744 -0.00164 -0.00006 -0.00002 -0.00008 1.95736 + A2 1.90965 -0.00168 -0.00001 0.00008 0.00007 1.90972 + A3 1.94336 -0.00301 -0.00013 -0.00001 -0.00014 1.94322 + A4 2.01733 -0.00087 0.00006 -0.00002 0.00004 2.01737 + A5 1.87822 0.00043 -0.00001 -0.00004 -0.00006 1.87816 + A6 1.89547 -0.00325 0.00007 -0.00003 0.00004 1.89551 + A7 1.96564 0.00004 -0.00002 -0.00001 -0.00003 1.96561 + A8 1.89391 0.00004 -0.00001 -0.00005 -0.00006 1.89385 + A9 1.90805 0.00008 -0.00006 -0.00006 -0.00012 1.90794 + D1 1.64633 -0.00965 0.00000 0.00000 0.00000 1.64633 + D2 -0.47494 -0.00519 -0.00011 0.00007 -0.00003 -0.47497 + D3 -0.51912 -0.00339 0.00023 -0.00004 0.00019 -0.51893 + D4 -2.64038 0.00106 0.00011 0.00004 0.00015 -2.64023 + D5 -0.66894 0.00106 0.00000 0.00000 0.00000 -0.66895 + D6 1.44588 0.00122 -0.00009 -0.00011 -0.00021 1.44567 + D7 1.44303 -0.00144 0.00007 -0.00009 -0.00002 1.44302 + D8 -2.72533 -0.00129 -0.00002 -0.00021 -0.00023 -2.72556 + Item Value Threshold Converged? + Maximum Force 0.000023 0.000450 YES + RMS Force 0.000009 0.000300 YES + Maximum Displacement 0.000136 0.001800 YES + RMS Displacement 0.000070 0.001200 YES + Predicted change in Energy=-1.227940D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4362 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.014 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0083 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4046 -DE/DX = 0.0 ! + ! R5 R(2,6) 1.0087 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0188 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0094 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 112.1533 -DE/DX = -0.0016 ! + ! A2 A(2,1,5) 109.415 -DE/DX = -0.0017 ! + ! A3 A(4,1,5) 111.3466 -DE/DX = -0.003 ! + ! A4 A(1,2,3) 115.5846 -DE/DX = -0.0009 ! + ! A5 A(1,2,6) 107.6142 -DE/DX = 0.0004 ! + ! A6 A(3,2,6) 108.6024 -DE/DX = -0.0032 ! + ! A7 A(2,3,7) 112.6228 -DE/DX = 0.0 ! + ! A8 A(2,3,8) 108.513 -DE/DX = 0.0 ! + ! A9 A(7,3,8) 109.3233 -DE/DX = 0.0001 ! + ! D1 D(4,1,2,3) 94.3276 -DE/DX = -0.0096 ! + ! D2 D(4,1,2,6) -27.2119 -DE/DX = -0.0052 ! + ! D3 D(5,1,2,3) -29.7431 -DE/DX = -0.0034 ! + ! D4 D(5,1,2,6) -151.2827 -DE/DX = 0.0011 ! + ! D5 D(1,2,3,7) -38.3277 -DE/DX = 0.0011 ! + ! D6 D(1,2,3,8) 82.8427 -DE/DX = 0.0012 ! + ! D7 D(6,2,3,7) 82.6798 -DE/DX = -0.0014 ! + ! D8 D(6,2,3,8) -156.1498 -DE/DX = -0.0013 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02597685 RMS(Int)= 0.01877935 + Iteration 2 RMS(Cart)= 0.00071579 RMS(Int)= 0.01876138 + Iteration 3 RMS(Cart)= 0.00001696 RMS(Int)= 0.01876138 + Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.01876138 + Iteration 1 RMS(Cart)= 0.01111295 RMS(Int)= 0.00846402 + Iteration 2 RMS(Cart)= 0.00503519 RMS(Int)= 0.00943547 + Iteration 3 RMS(Cart)= 0.00239358 RMS(Int)= 0.01046388 + Iteration 4 RMS(Cart)= 0.00117644 RMS(Int)= 0.01105895 + Iteration 5 RMS(Cart)= 0.00058960 RMS(Int)= 0.01137250 + Iteration 6 RMS(Cart)= 0.00029859 RMS(Int)= 0.01153372 + Iteration 7 RMS(Cart)= 0.00015203 RMS(Int)= 0.01161601 + Iteration 8 RMS(Cart)= 0.00007762 RMS(Int)= 0.01165795 + Iteration 9 RMS(Cart)= 0.00003968 RMS(Int)= 0.01167932 + Iteration 10 RMS(Cart)= 0.00002030 RMS(Int)= 0.01169022 + Iteration 11 RMS(Cart)= 0.00001039 RMS(Int)= 0.01169579 + Iteration 12 RMS(Cart)= 0.00000532 RMS(Int)= 0.01169863 + Iteration 13 RMS(Cart)= 0.00000272 RMS(Int)= 0.01170009 + Iteration 14 RMS(Cart)= 0.00000139 RMS(Int)= 0.01170083 + Iteration 15 RMS(Cart)= 0.00000071 RMS(Int)= 0.01170121 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:33:23 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.307120 0.100283 -0.069795 + 2 7 0 0.048419 0.389665 -0.445893 + 3 7 0 0.995213 -0.610590 -0.169983 + 4 1 0 -1.597762 0.562308 0.785265 + 5 1 0 -1.475760 -0.893832 -0.070987 + 6 1 0 0.296667 1.261512 -0.003386 + 7 1 0 0.820760 -1.076534 0.719163 + 8 1 0 0.958964 -1.294766 -0.911302 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.436202 0.000000 + 3 N 2.411663 1.404655 0.000000 + 4 H 1.014430 2.062879 3.001951 0.000000 + 5 H 1.008319 2.027570 2.489123 1.693635 0.000000 + 6 H 1.981159 1.008740 2.005115 2.167883 2.791339 + 7 H 2.556409 2.025736 1.018881 2.922229 2.435513 + 8 H 2.790955 1.970534 1.009438 3.586630 2.606675 + 6 7 8 + 6 H 0.000000 + 7 H 2.502640 0.000000 + 8 H 2.792401 1.650801 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 4.12D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.195008 -0.215617 -0.068396 + 2 7 0 0.015845 0.549745 -0.171992 + 3 7 0 1.210527 -0.142173 0.086932 + 4 1 0 -1.705935 -0.051030 0.792378 + 5 1 0 -1.020679 -1.190815 -0.256293 + 6 1 0 -0.086382 1.346017 0.438791 + 7 1 0 1.115332 -0.810324 0.850235 + 8 1 0 1.478117 -0.637529 -0.750912 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.5547766 9.9741663 8.7865578 + Leave Link 202 at Wed Nov 27 13:33:23 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.3315642630 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0019787546 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.3295855084 Hartrees. + Leave Link 301 at Wed Nov 27 13:33:23 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3683. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.49D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:33:23 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:33:23 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999938 0.010754 0.002350 -0.001532 Ang= 1.27 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.264278909299 + Leave Link 401 at Wed Nov 27 13:33:23 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258221. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.192862121142 + DIIS: error= 2.48D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.192862121142 IErMin= 1 ErrMin= 2.48D-03 + ErrMax= 2.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 1.48D-03 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.48D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.761 Goal= None Shift= 0.000 + GapD= 0.761 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.26D-04 MaxDP=7.30D-03 OVMax= 1.37D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.194554345367 Delta-E= -0.001692224226 Rises=F Damp=F + DIIS: error= 5.02D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.194554345367 IErMin= 2 ErrMin= 5.02D-04 + ErrMax= 5.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-05 BMatP= 1.48D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.02D-03 + Coeff-Com: -0.124D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.124D+00 0.112D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.08D-04 MaxDP=2.54D-03 DE=-1.69D-03 OVMax= 4.78D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.194641260400 Delta-E= -0.000086915032 Rises=F Damp=F + DIIS: error= 2.09D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.194641260400 IErMin= 3 ErrMin= 2.09D-04 + ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-06 BMatP= 4.12D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 + Coeff-Com: -0.576D-01 0.389D+00 0.668D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.574D-01 0.389D+00 0.669D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=2.67D-05 MaxDP=8.34D-04 DE=-8.69D-05 OVMax= 1.14D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.194650392988 Delta-E= -0.000009132588 Rises=F Damp=F + DIIS: error= 7.34D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.194650392988 IErMin= 4 ErrMin= 7.34D-05 + ErrMax= 7.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 9.85D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.121D-01-0.149D+00 0.174D+00 0.963D+00 + Coeff: 0.121D-01-0.149D+00 0.174D+00 0.963D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=2.24D-05 MaxDP=4.32D-04 DE=-9.13D-06 OVMax= 8.97D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.194652361128 Delta-E= -0.000001968140 Rises=F Damp=F + DIIS: error= 1.78D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.194652361128 IErMin= 5 ErrMin= 1.78D-05 + ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-08 BMatP= 1.24D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.626D-02-0.644D-01 0.301D-01 0.328D+00 0.700D+00 + Coeff: 0.626D-02-0.644D-01 0.301D-01 0.328D+00 0.700D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=4.80D-06 MaxDP=8.71D-05 DE=-1.97D-06 OVMax= 1.80D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.194662339053 Delta-E= -0.000009977926 Rises=F Damp=F + DIIS: error= 2.44D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.194662339053 IErMin= 1 ErrMin= 2.44D-05 + ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-08 BMatP= 9.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=4.80D-06 MaxDP=8.71D-05 DE=-9.98D-06 OVMax= 1.18D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -167.194662401329 Delta-E= -0.000000062276 Rises=F Damp=F + DIIS: error= 7.40D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.194662401329 IErMin= 2 ErrMin= 7.40D-06 + ErrMax= 7.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-09 BMatP= 9.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+00 0.900D+00 + Coeff: 0.100D+00 0.900D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=1.27D-06 MaxDP=2.27D-05 DE=-6.23D-08 OVMax= 4.88D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.194662406980 Delta-E= -0.000000005651 Rises=F Damp=F + DIIS: error= 6.35D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.194662406980 IErMin= 3 ErrMin= 6.35D-06 + ErrMax= 6.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-09 BMatP= 9.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.450D-01 0.447D+00 0.598D+00 + Coeff: -0.450D-01 0.447D+00 0.598D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=5.94D-07 MaxDP=9.85D-06 DE=-5.65D-09 OVMax= 2.46D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.194662412379 Delta-E= -0.000000005399 Rises=F Damp=F + DIIS: error= 7.92D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.194662412379 IErMin= 4 ErrMin= 7.92D-07 + ErrMax= 7.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 6.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.395D-02-0.341D-01 0.114D-01 0.103D+01 + Coeff: -0.395D-02-0.341D-01 0.114D-01 0.103D+01 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=3.76D-07 MaxDP=7.56D-06 DE=-5.40D-09 OVMax= 1.68D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -167.194662412744 Delta-E= -0.000000000365 Rises=F Damp=F + DIIS: error= 3.76D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.194662412744 IErMin= 5 ErrMin= 3.76D-07 + ErrMax= 3.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 1.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.962D-02-0.129D+00-0.145D+00 0.443D+00 0.821D+00 + Coeff: 0.962D-02-0.129D+00-0.145D+00 0.443D+00 0.821D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=2.16D-07 MaxDP=4.52D-06 DE=-3.65D-10 OVMax= 1.02D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -167.194662412842 Delta-E= -0.000000000099 Rises=F Damp=F + DIIS: error= 8.53D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.194662412842 IErMin= 6 ErrMin= 8.53D-08 + ErrMax= 8.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 3.80D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.168D-02-0.140D-01-0.201D-01-0.355D-01 0.114D+00 0.954D+00 + Coeff: 0.168D-02-0.140D-01-0.201D-01-0.355D-01 0.114D+00 0.954D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=4.92D-08 MaxDP=8.91D-07 DE=-9.85D-11 OVMax= 2.43D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -167.194662412844 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.36D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.194662412844 IErMin= 7 ErrMin= 2.36D-08 + ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-14 BMatP= 1.39D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.586D-03 0.823D-02 0.934D-02-0.316D-01-0.523D-01 0.841D-03 + Coeff-Com: 0.107D+01 + Coeff: -0.586D-03 0.823D-02 0.934D-02-0.316D-01-0.523D-01 0.841D-03 + Coeff: 0.107D+01 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=1.38D-08 MaxDP=2.49D-07 DE=-1.68D-12 OVMax= 6.86D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -167.194662412847 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 7.00D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.194662412847 IErMin= 8 ErrMin= 7.00D-09 + ErrMax= 7.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-14 BMatP= 7.60D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.252D-03 0.289D-02 0.363D-02-0.433D-02-0.203D-01-0.757D-01 + Coeff-Com: 0.275D+00 0.819D+00 + Coeff: -0.252D-03 0.289D-02 0.363D-02-0.433D-02-0.203D-01-0.757D-01 + Coeff: 0.275D+00 0.819D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=3.26D-09 MaxDP=5.84D-08 DE=-2.96D-12 OVMax= 1.50D-07 + + SCF Done: E(RwB97XD) = -167.194662413 A.U. after 13 cycles + NFock= 13 Conv=0.33D-08 -V/T= 2.0045 + KE= 1.664494542482D+02 PE=-5.598208121641D+02 EE= 1.418471099946D+02 + Leave Link 502 at Wed Nov 27 13:33:26 2024, MaxMem= 24159191040 cpu: 40.1 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3683. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:33:26 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:33:26 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:33:27 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-1.24136296D-01-6.80346806D-01 7.27853201D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.005108012 0.010178969 -0.005321145 + 2 7 -0.003490155 -0.005591001 -0.010721949 + 3 7 -0.002058203 0.006048955 0.008424254 + 4 1 0.004961219 -0.010296410 0.003843356 + 5 1 0.000782643 0.001597415 0.001925580 + 6 1 0.004422360 -0.002894330 0.001624308 + 7 1 0.000486859 0.000492162 0.000739479 + 8 1 0.000003289 0.000464240 -0.000513883 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010721949 RMS 0.005052080 + Leave Link 716 at Wed Nov 27 13:33:27 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.013315600 RMS 0.004057058 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 9 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .19482D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00930 0.02057 0.03935 0.11547 0.14521 + Eigenvalues --- 0.15820 0.20310 0.21138 0.32744 0.37713 + Eigenvalues --- 0.39805 0.43030 0.43647 0.45747 0.46280 + Eigenvalues --- 0.463611000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.18729182D-03 EMin= 9.30205817D-03 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.04844025 RMS(Int)= 0.00416504 + Iteration 2 RMS(Cart)= 0.00348958 RMS(Int)= 0.00126133 + Iteration 3 RMS(Cart)= 0.00001559 RMS(Int)= 0.00126122 + Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00126122 + Iteration 1 RMS(Cart)= 0.00029673 RMS(Int)= 0.00019574 + Iteration 2 RMS(Cart)= 0.00011417 RMS(Int)= 0.00021750 + Iteration 3 RMS(Cart)= 0.00004552 RMS(Int)= 0.00023610 + Iteration 4 RMS(Cart)= 0.00001905 RMS(Int)= 0.00024483 + Iteration 5 RMS(Cart)= 0.00000841 RMS(Int)= 0.00024866 + Iteration 6 RMS(Cart)= 0.00000391 RMS(Int)= 0.00025034 + Iteration 7 RMS(Cart)= 0.00000189 RMS(Int)= 0.00025109 + Iteration 8 RMS(Cart)= 0.00000094 RMS(Int)= 0.00025144 + ITry= 1 IFail=0 DXMaxC= 1.35D-01 DCOld= 1.00D+10 DXMaxT= 6.44D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.71403 -0.00078 0.00000 0.02035 0.02035 2.73438 + R2 1.91699 -0.00287 0.00000 -0.00110 -0.00110 1.91590 + R3 1.90545 -0.00171 0.00000 0.00291 0.00291 1.90835 + R4 2.65441 -0.00435 0.00000 -0.00444 -0.00444 2.64997 + R5 1.90624 -0.00070 0.00000 0.00136 0.00136 1.90761 + R6 1.92541 0.00034 0.00000 0.00029 0.00029 1.92570 + R7 1.90756 0.00006 0.00000 0.00011 0.00011 1.90767 + A1 1.98163 -0.00314 0.00000 -0.03664 -0.03890 1.94274 + A2 1.93499 -0.00215 0.00000 -0.03295 -0.03530 1.89969 + A3 1.98462 -0.00356 0.00000 -0.05371 -0.05810 1.92652 + A4 2.02780 -0.00366 0.00000 -0.01988 -0.02065 2.00716 + A5 1.86664 0.00472 0.00000 0.00986 0.00840 1.87504 + A6 1.94273 -0.00744 0.00000 -0.05336 -0.05427 1.88846 + A7 1.96238 0.00034 0.00000 0.00690 0.00677 1.96916 + A8 1.89040 -0.00052 0.00000 0.00574 0.00561 1.89601 + A9 1.90157 0.00070 0.00000 0.00774 0.00750 1.90907 + D1 1.78595 -0.01332 0.00000 0.00000 0.00000 1.78596 + D2 -0.39530 -0.00468 0.00000 0.07690 0.07800 -0.31730 + D3 -0.47345 -0.00383 0.00000 0.13450 0.13220 -0.34125 + D4 -2.65470 0.00480 0.00000 0.21139 0.21019 -2.44451 + D5 -0.66895 0.00075 0.00000 0.00000 0.00000 -0.66894 + D6 1.43328 0.00149 0.00000 0.01786 0.01763 1.45091 + D7 1.47294 -0.00189 0.00000 -0.04666 -0.04600 1.42694 + D8 -2.70802 -0.00115 0.00000 -0.02880 -0.02838 -2.73640 + Item Value Threshold Converged? + Maximum Force 0.004346 0.000450 NO + RMS Force 0.001948 0.000300 NO + Maximum Displacement 0.134984 0.001800 NO + RMS Displacement 0.050055 0.001200 NO + Predicted change in Energy=-6.620031D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:33:27 2024, MaxMem= 24159191040 cpu: 1.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.323576 0.097338 -0.103939 + 2 7 0 0.043560 0.402912 -0.466285 + 3 7 0 0.973512 -0.605341 -0.174602 + 4 1 0 -1.591816 0.568544 0.752741 + 5 1 0 -1.417616 -0.902699 0.000444 + 6 1 0 0.311579 1.234781 0.038861 + 7 1 0 0.782866 -1.075258 0.709291 + 8 1 0 0.960873 -1.282231 -0.923427 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.446973 0.000000 + 3 N 2.403198 1.402306 0.000000 + 4 H 1.013848 2.046439 2.969660 0.000000 + 5 H 1.009858 2.014321 2.415896 1.661582 0.000000 + 6 H 1.996973 1.009462 1.967173 2.139255 2.749620 + 7 H 2.544292 2.028187 1.019036 2.888441 2.318268 + 8 H 2.791680 1.972346 1.009494 3.570873 2.579689 + 6 7 8 + 6 H 0.000000 + 7 H 2.451095 0.000000 + 8 H 2.771810 1.655383 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.33D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.197493 -0.218169 -0.086167 + 2 7 0 0.016943 0.564276 -0.167740 + 3 7 0 1.198612 -0.147493 0.084265 + 4 1 0 -1.685115 -0.051685 0.786986 + 5 1 0 -0.962175 -1.196047 -0.176677 + 6 1 0 -0.055250 1.306504 0.512628 + 7 1 0 1.094845 -0.834693 0.829532 + 8 1 0 1.481260 -0.614385 -0.764971 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.9089024 10.0774260 8.8428272 + Leave Link 202 at Wed Nov 27 13:33:27 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.4005096529 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0019836739 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.3985259790 Hartrees. + Leave Link 301 at Wed Nov 27 13:33:27 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3684. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.32D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:33:27 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:33:27 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999968 -0.008034 0.000271 0.000159 Ang= -0.92 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.265575863310 + Leave Link 401 at Wed Nov 27 13:33:28 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258235. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.192742790148 + DIIS: error= 3.01D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.192742790148 IErMin= 1 ErrMin= 3.01D-03 + ErrMax= 3.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-03 BMatP= 2.16D-03 + IDIUse=3 WtCom= 9.70D-01 WtEn= 3.01D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.755 Goal= None Shift= 0.000 + GapD= 0.755 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.09D-04 MaxDP=7.63D-03 OVMax= 1.94D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.195255784142 Delta-E= -0.002512993993 Rises=F Damp=F + DIIS: error= 7.86D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.195255784142 IErMin= 2 ErrMin= 7.86D-04 + ErrMax= 7.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-05 BMatP= 2.16D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03 + Coeff-Com: -0.107D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.106D+00 0.111D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.46D-04 MaxDP=3.12D-03 DE=-2.51D-03 OVMax= 6.87D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.195390051095 Delta-E= -0.000134266953 Rises=F Damp=F + DIIS: error= 3.19D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.195390051095 IErMin= 3 ErrMin= 3.19D-04 + ErrMax= 3.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 7.14D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 + Coeff-Com: -0.620D-01 0.419D+00 0.643D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.618D-01 0.417D+00 0.644D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=4.42D-05 MaxDP=7.03D-04 DE=-1.34D-04 OVMax= 1.72D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.195411538717 Delta-E= -0.000021487622 Rises=F Damp=F + DIIS: error= 1.17D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.195411538717 IErMin= 4 ErrMin= 1.17D-04 + ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 2.40D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 + Coeff-Com: 0.282D-02-0.896D-01 0.185D+00 0.902D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.282D-02-0.895D-01 0.185D+00 0.902D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=3.21D-05 MaxDP=4.33D-04 DE=-2.15D-05 OVMax= 1.24D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -167.195415415851 Delta-E= -0.000003877134 Rises=F Damp=F + DIIS: error= 3.14D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.195415415851 IErMin= 5 ErrMin= 3.14D-05 + ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 2.69D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.628D-02-0.640D-01-0.878D-03 0.264D+00 0.794D+00 + Coeff: 0.628D-02-0.640D-01-0.878D-03 0.264D+00 0.794D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=9.95D-06 MaxDP=1.57D-04 DE=-3.88D-06 OVMax= 3.58D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.195412952261 Delta-E= 0.000002463591 Rises=F Damp=F + DIIS: error= 2.06D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.195412952261 IErMin= 1 ErrMin= 2.06D-05 + ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-08 BMatP= 7.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=9.95D-06 MaxDP=1.57D-04 DE= 2.46D-06 OVMax= 1.39D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -167.195413010902 Delta-E= -0.000000058642 Rises=F Damp=F + DIIS: error= 7.75D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.195413010902 IErMin= 2 ErrMin= 7.75D-06 + ErrMax= 7.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 7.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D+00 0.816D+00 + Coeff: 0.184D+00 0.816D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=1.35D-06 MaxDP=2.21D-05 DE=-5.86D-08 OVMax= 4.43D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.195413020596 Delta-E= -0.000000009694 Rises=F Damp=F + DIIS: error= 5.11D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.195413020596 IErMin= 3 ErrMin= 5.11D-06 + ErrMax= 5.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-09 BMatP= 1.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.532D-01 0.358D+00 0.695D+00 + Coeff: -0.532D-01 0.358D+00 0.695D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=7.53D-07 MaxDP=1.28D-05 DE=-9.69D-09 OVMax= 2.95D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.195413025151 Delta-E= -0.000000004555 Rises=F Damp=F + DIIS: error= 6.96D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.195413025151 IErMin= 4 ErrMin= 6.96D-07 + ErrMax= 6.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 4.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-01-0.293D-02 0.628D-01 0.951D+00 + Coeff: -0.112D-01-0.293D-02 0.628D-01 0.951D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=3.49D-07 MaxDP=6.83D-06 DE=-4.55D-09 OVMax= 1.44D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -167.195413025466 Delta-E= -0.000000000315 Rises=F Damp=F + DIIS: error= 4.39D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.195413025466 IErMin= 5 ErrMin= 4.39D-07 + ErrMax= 4.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-11 BMatP= 1.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.106D-01-0.113D+00-0.181D+00 0.470D+00 0.813D+00 + Coeff: 0.106D-01-0.113D+00-0.181D+00 0.470D+00 0.813D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=2.15D-07 MaxDP=4.45D-06 DE=-3.15D-10 OVMax= 9.05D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.195413025561 Delta-E= -0.000000000094 Rises=F Damp=F + DIIS: error= 4.75D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.195413025561 IErMin= 6 ErrMin= 4.75D-08 + ErrMax= 4.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-13 BMatP= 5.41D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.146D-02-0.100D-01-0.188D-01 0.131D-01 0.834D-01 0.931D+00 + Coeff: 0.146D-02-0.100D-01-0.188D-01 0.131D-01 0.834D-01 0.931D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=1.80D-08 MaxDP=3.69D-07 DE=-9.43D-11 OVMax= 8.78D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -167.195413025562 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.32D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.195413025562 IErMin= 7 ErrMin= 1.32D-08 + ErrMax= 1.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-14 BMatP= 4.13D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.483D-03 0.530D-02 0.845D-02-0.248D-01-0.421D-01 0.253D-01 + Coeff-Com: 0.103D+01 + Coeff: -0.483D-03 0.530D-02 0.845D-02-0.248D-01-0.421D-01 0.253D-01 + Coeff: 0.103D+01 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=7.72D-09 MaxDP=1.13D-07 DE=-1.48D-12 OVMax= 2.90D-07 + + SCF Done: E(RwB97XD) = -167.195413026 A.U. after 12 cycles + NFock= 12 Conv=0.77D-08 -V/T= 2.0044 + KE= 1.664693267937D+02 PE=-5.599383570869D+02 EE= 1.418750912887D+02 + Leave Link 502 at Wed Nov 27 13:33:30 2024, MaxMem= 24159191040 cpu: 37.1 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3684. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:33:30 2024, MaxMem= 24159191040 cpu: 3.0 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:33:30 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:33:31 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-5.89664287D-02-6.94423454D-01 7.96742522D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.002919217 0.008264557 -0.004393750 + 2 7 -0.000757291 -0.004185797 -0.005703970 + 3 7 0.000408008 0.002045370 0.004684543 + 4 1 0.002665979 -0.006265266 0.004144079 + 5 1 -0.000032115 0.000074316 0.000654921 + 6 1 0.000390199 -0.000336094 0.000333948 + 7 1 0.000341927 0.000403320 0.000223646 + 8 1 -0.000097490 -0.000000406 0.000056583 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008264557 RMS 0.003147375 + Leave Link 716 at Wed Nov 27 13:33:31 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007887980 RMS 0.002169795 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 9 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .21984D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -7.51D-04 DEPred=-6.62D-04 R= 1.13D+00 + TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 1.0832D+00 8.5450D-01 + Trust test= 1.13D+00 RLast= 2.85D-01 DXMaxT set to 8.55D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00890 0.02073 0.03943 0.11185 0.14666 + Eigenvalues --- 0.15839 0.20297 0.21031 0.32832 0.37585 + Eigenvalues --- 0.39818 0.43048 0.43592 0.45746 0.46283 + Eigenvalues --- 0.463461000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-9.06895611D-06 EMin= 8.90267517D-03 + Quartic linear search produced a step of 0.15221. + Iteration 1 RMS(Cart)= 0.00986240 RMS(Int)= 0.00029163 + Iteration 2 RMS(Cart)= 0.00013949 RMS(Int)= 0.00024555 + Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00024555 + Iteration 1 RMS(Cart)= 0.00006018 RMS(Int)= 0.00004051 + Iteration 2 RMS(Cart)= 0.00002396 RMS(Int)= 0.00004506 + Iteration 3 RMS(Cart)= 0.00000998 RMS(Int)= 0.00004912 + Iteration 4 RMS(Cart)= 0.00000438 RMS(Int)= 0.00005113 + Iteration 5 RMS(Cart)= 0.00000202 RMS(Int)= 0.00005206 + Iteration 6 RMS(Cart)= 0.00000097 RMS(Int)= 0.00005249 + ITry= 1 IFail=0 DXMaxC= 2.95D-02 DCOld= 1.00D+10 DXMaxT= 8.55D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.73438 -0.00007 0.00310 0.00120 0.00430 2.73868 + R2 1.91590 -0.00012 -0.00017 0.00134 0.00117 1.91707 + R3 1.90835 0.00000 0.00044 0.00114 0.00158 1.90994 + R4 2.64997 -0.00029 -0.00068 0.00047 -0.00021 2.64977 + R5 1.90761 -0.00001 0.00021 0.00019 0.00040 1.90800 + R6 1.92570 -0.00006 0.00004 0.00007 0.00011 1.92581 + R7 1.90767 -0.00004 0.00002 0.00011 0.00012 1.90779 + A1 1.94274 -0.00170 -0.00592 -0.00375 -0.01010 1.93264 + A2 1.89969 -0.00116 -0.00537 -0.00040 -0.00623 1.89346 + A3 1.92652 -0.00283 -0.00884 -0.00692 -0.01664 1.90988 + A4 2.00716 -0.00063 -0.00314 0.00166 -0.00162 2.00554 + A5 1.87504 0.00071 0.00128 -0.00133 -0.00029 1.87475 + A6 1.88846 -0.00308 -0.00826 0.00149 -0.00695 1.88151 + A7 1.96916 0.00010 0.00103 -0.00086 0.00016 1.96931 + A8 1.89601 0.00002 0.00085 -0.00116 -0.00032 1.89568 + A9 1.90907 0.00017 0.00114 -0.00269 -0.00158 1.90749 + D1 1.78596 -0.00789 0.00000 0.00000 0.00000 1.78596 + D2 -0.31730 -0.00407 0.01187 -0.00199 0.01008 -0.30722 + D3 -0.34125 -0.00247 0.02012 0.01134 0.03100 -0.31024 + D4 -2.44451 0.00135 0.03199 0.00935 0.04109 -2.40342 + D5 -0.66894 0.00043 0.00000 0.00000 0.00000 -0.66894 + D6 1.45091 0.00072 0.00268 -0.00477 -0.00213 1.44878 + D7 1.42694 -0.00132 -0.00700 0.00046 -0.00644 1.42050 + D8 -2.73640 -0.00103 -0.00432 -0.00431 -0.00857 -2.74497 + Item Value Threshold Converged? + Maximum Force 0.000586 0.000450 NO + RMS Force 0.000220 0.000300 YES + Maximum Displacement 0.029550 0.001800 NO + RMS Displacement 0.009857 0.001200 NO + Predicted change in Energy=-3.037893D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:33:31 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.326919 0.096626 -0.112483 + 2 7 0 0.043537 0.405084 -0.468882 + 3 7 0 0.971556 -0.604294 -0.175465 + 4 1 0 -1.589978 0.569546 0.745591 + 5 1 0 -1.407494 -0.902616 0.016081 + 6 1 0 0.311580 1.230396 0.047304 + 7 1 0 0.776609 -1.076574 0.706299 + 8 1 0 0.960491 -1.280121 -0.925362 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.449247 0.000000 + 3 N 2.403798 1.402198 0.000000 + 4 H 1.014468 2.042147 2.964406 0.000000 + 5 H 1.010695 2.012650 2.405320 1.653102 0.000000 + 6 H 1.998912 1.009671 1.962469 2.130786 2.739696 + 7 H 2.543940 2.028239 1.019097 2.883052 2.297165 + 8 H 2.790779 1.972079 1.009560 3.566265 2.576078 + 6 7 8 + 6 H 0.000000 + 7 H 2.443898 0.000000 + 8 H 2.769452 1.654558 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.66D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.198696 -0.218680 -0.090147 + 2 7 0 0.017145 0.566336 -0.166285 + 3 7 0 1.197784 -0.147761 0.083344 + 4 1 0 -1.680321 -0.050664 0.786753 + 5 1 0 -0.953318 -1.196863 -0.156880 + 6 1 0 -0.052447 1.299042 0.524899 + 7 1 0 1.092562 -0.839124 0.824630 + 8 1 0 1.479889 -0.611657 -0.767789 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.8345982 10.0826919 8.8440181 + Leave Link 202 at Wed Nov 27 13:33:31 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.3896627485 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0019822061 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.3876805424 Hartrees. + Leave Link 301 at Wed Nov 27 13:33:31 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3682. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.28D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:33:31 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:33:31 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 -0.001161 -0.000099 -0.000028 Ang= -0.13 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.265893552667 + Leave Link 401 at Wed Nov 27 13:33:31 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258235. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.195336001796 + DIIS: error= 6.02D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.195336001796 IErMin= 1 ErrMin= 6.02D-04 + ErrMax= 6.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-05 BMatP= 8.79D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.02D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.756 Goal= None Shift= 0.000 + RMSDP=8.37D-05 MaxDP=1.78D-03 OVMax= 3.87D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.195437370004 Delta-E= -0.000101368209 Rises=F Damp=F + DIIS: error= 1.52D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.195437370004 IErMin= 2 ErrMin= 1.52D-04 + ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-06 BMatP= 8.79D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 + Coeff-Com: -0.107D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.107D+00 0.111D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=3.08D-05 MaxDP=6.85D-04 DE=-1.01D-04 OVMax= 1.43D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.195442710034 Delta-E= -0.000005340030 Rises=F Damp=F + DIIS: error= 6.60D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.195442710034 IErMin= 3 ErrMin= 6.60D-05 + ErrMax= 6.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 2.98D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.669D-01 0.461D+00 0.606D+00 + Coeff: -0.669D-01 0.461D+00 0.606D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=8.51D-06 MaxDP=1.54D-04 DE=-5.34D-06 OVMax= 3.48D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -167.195436715615 Delta-E= 0.000005994419 Rises=F Damp=F + DIIS: error= 2.52D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.195436715615 IErMin= 1 ErrMin= 2.52D-05 + ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 1.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=8.51D-06 MaxDP=1.54D-04 DE= 5.99D-06 OVMax= 2.50D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -167.195436841593 Delta-E= -0.000000125978 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.195436841593 IErMin= 2 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-08 BMatP= 1.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.401D+00 0.599D+00 + Coeff: 0.401D+00 0.599D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=2.00D-06 MaxDP=3.68D-05 DE=-1.26D-07 OVMax= 7.81D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.195436905626 Delta-E= -0.000000064033 Rises=F Damp=F + DIIS: error= 5.72D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.195436905626 IErMin= 3 ErrMin= 5.72D-06 + ErrMax= 5.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-09 BMatP= 8.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.975D-01 0.163D+00 0.934D+00 + Coeff: -0.975D-01 0.163D+00 0.934D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.82D-06 MaxDP=2.93D-05 DE=-6.40D-08 OVMax= 6.93D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.195436916694 Delta-E= -0.000000011069 Rises=F Damp=F + DIIS: error= 1.31D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.195436916694 IErMin= 4 ErrMin= 1.31D-06 + ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 7.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.199D-01-0.246D-01 0.749D-02 0.104D+01 + Coeff: -0.199D-01-0.246D-01 0.749D-02 0.104D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=6.35D-07 MaxDP=1.14D-05 DE=-1.11D-08 OVMax= 2.38D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.195436917463 Delta-E= -0.000000000769 Rises=F Damp=F + DIIS: error= 6.03D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.195436917463 IErMin= 5 ErrMin= 6.03D-07 + ErrMax= 6.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-11 BMatP= 2.54D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.889D-02-0.376D-01-0.159D+00 0.430D+00 0.757D+00 + Coeff: 0.889D-02-0.376D-01-0.159D+00 0.430D+00 0.757D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=2.33D-07 MaxDP=4.36D-06 DE=-7.69D-10 OVMax= 9.38D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.195436917594 Delta-E= -0.000000000131 Rises=F Damp=F + DIIS: error= 8.86D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.195436917594 IErMin= 6 ErrMin= 8.86D-08 + ErrMax= 8.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-12 BMatP= 8.38D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.294D-02-0.625D-02-0.332D-01 0.328D-01 0.156D+00 0.847D+00 + Coeff: 0.294D-02-0.625D-02-0.332D-01 0.328D-01 0.156D+00 0.847D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=4.00D-08 MaxDP=8.57D-07 DE=-1.31D-10 OVMax= 1.62D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.195436917599 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 2.85D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.195436917599 IErMin= 7 ErrMin= 2.85D-08 + ErrMax= 2.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 2.23D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.102D-02 0.409D-02 0.173D-01-0.460D-01-0.836D-01-0.406D-01 + Coeff-Com: 0.115D+01 + Coeff: -0.102D-02 0.409D-02 0.173D-01-0.460D-01-0.836D-01-0.406D-01 + Coeff: 0.115D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.77D-08 MaxDP=3.69D-07 DE=-4.41D-12 OVMax= 7.83D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -167.195436917599 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.84D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.195436917599 IErMin= 8 ErrMin= 4.84D-09 + ErrMax= 4.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-15 BMatP= 1.39D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.218D-03 0.677D-03 0.302D-02-0.625D-02-0.140D-01-0.329D-01 + Coeff-Com: 0.115D+00 0.934D+00 + Coeff: -0.218D-03 0.677D-03 0.302D-02-0.625D-02-0.140D-01-0.329D-01 + Coeff: 0.115D+00 0.934D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=3.16D-09 MaxDP=4.36D-08 DE=-4.55D-13 OVMax= 1.18D-07 + + SCF Done: E(RwB97XD) = -167.195436918 A.U. after 11 cycles + NFock= 11 Conv=0.32D-08 -V/T= 2.0044 + KE= 1.664706201060D+02 PE=-5.599095129432D+02 EE= 1.418557753772D+02 + Leave Link 502 at Wed Nov 27 13:33:34 2024, MaxMem= 24159191040 cpu: 37.2 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3682. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:33:34 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:33:34 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:33:35 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-4.86260632D-02-6.97026622D-01 8.10655994D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.002371579 0.007463227 -0.003096596 + 2 7 -0.000412530 -0.003722684 -0.005047889 + 3 7 0.000328030 0.001383360 0.004070898 + 4 1 0.002128059 -0.005456715 0.003637605 + 5 1 -0.000090032 -0.000050381 0.000053214 + 6 1 0.000042577 -0.000058509 0.000056890 + 7 1 0.000380091 0.000455261 0.000312973 + 8 1 -0.000004615 -0.000013559 0.000012905 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007463227 RMS 0.002715886 + Leave Link 716 at Wed Nov 27 13:33:35 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006781206 RMS 0.001865819 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 9 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .53300D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -2.39D-05 DEPred=-3.04D-05 R= 7.86D-01 + TightC=F SS= 1.41D+00 RLast= 5.80D-02 DXNew= 1.4371D+00 1.7401D-01 + Trust test= 7.86D-01 RLast= 5.80D-02 DXMaxT set to 8.55D-01 + ITU= 1 1 0 + Eigenvalues --- 0.01283 0.02134 0.03932 0.10904 0.14747 + Eigenvalues --- 0.15796 0.20204 0.20885 0.32804 0.37408 + Eigenvalues --- 0.39925 0.43040 0.43524 0.45735 0.46278 + Eigenvalues --- 0.463701000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-2.80011595D-06. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 2.39D-05 SmlDif= 1.00D-05 + RMS Error= 0.1616846233D-03 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 1.02248 -0.02248 + Iteration 1 RMS(Cart)= 0.00062130 RMS(Int)= 0.00000140 + Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000132 + Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000018 + ITry= 1 IFail=0 DXMaxC= 1.41D-03 DCOld= 1.00D+10 DXMaxT= 8.55D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.73868 0.00005 0.00010 -0.00015 -0.00005 2.73863 + R2 1.91707 -0.00002 0.00003 -0.00008 -0.00005 1.91701 + R3 1.90994 0.00006 0.00004 0.00010 0.00014 1.91007 + R4 2.64977 0.00007 0.00000 0.00056 0.00056 2.65033 + R5 1.90800 -0.00001 0.00001 0.00002 0.00002 1.90803 + R6 1.92581 -0.00001 0.00000 0.00000 0.00000 1.92581 + R7 1.90779 0.00000 0.00000 0.00003 0.00003 1.90782 + A1 1.93264 -0.00108 -0.00023 0.00071 0.00049 1.93312 + A2 1.89346 -0.00105 -0.00014 0.00096 0.00082 1.89429 + A3 1.90988 -0.00239 -0.00037 -0.00007 -0.00045 1.90944 + A4 2.00554 -0.00052 -0.00004 -0.00001 -0.00005 2.00549 + A5 1.87475 0.00047 -0.00001 -0.00024 -0.00024 1.87451 + A6 1.88151 -0.00249 -0.00016 -0.00116 -0.00131 1.88019 + A7 1.96931 0.00009 0.00000 -0.00035 -0.00035 1.96896 + A8 1.89568 0.00014 -0.00001 -0.00011 -0.00012 1.89557 + A9 1.90749 0.00021 -0.00004 -0.00027 -0.00031 1.90718 + D1 1.78596 -0.00678 0.00000 0.00000 0.00000 1.78596 + D2 -0.30722 -0.00363 0.00023 0.00164 0.00187 -0.30535 + D3 -0.31024 -0.00252 0.00070 -0.00096 -0.00026 -0.31051 + D4 -2.40342 0.00063 0.00092 0.00069 0.00161 -2.40181 + D5 -0.66894 0.00024 0.00000 0.00000 0.00000 -0.66894 + D6 1.44878 0.00066 -0.00005 -0.00065 -0.00070 1.44808 + D7 1.42050 -0.00127 -0.00014 -0.00114 -0.00129 1.41921 + D8 -2.74497 -0.00086 -0.00019 -0.00179 -0.00199 -2.74695 + Item Value Threshold Converged? + Maximum Force 0.000140 0.000450 YES + RMS Force 0.000053 0.000300 YES + Maximum Displacement 0.001408 0.001800 YES + RMS Displacement 0.000621 0.001200 YES + Predicted change in Energy=-2.963082D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4492 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.0145 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0107 -DE/DX = 0.0001 ! + ! R4 R(2,3) 1.4022 -DE/DX = 0.0001 ! + ! R5 R(2,6) 1.0097 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0191 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0096 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 110.7319 -DE/DX = -0.0011 ! + ! A2 A(2,1,5) 108.4875 -DE/DX = -0.0011 ! + ! A3 A(4,1,5) 109.4283 -DE/DX = -0.0024 ! + ! A4 A(1,2,3) 114.9088 -DE/DX = -0.0005 ! + ! A5 A(1,2,6) 107.4153 -DE/DX = 0.0005 ! + ! A6 A(3,2,6) 107.8023 -DE/DX = -0.0025 ! + ! A7 A(2,3,7) 112.8334 -DE/DX = 0.0001 ! + ! A8 A(2,3,8) 108.6147 -DE/DX = 0.0001 ! + ! A9 A(7,3,8) 109.2911 -DE/DX = 0.0002 ! + ! D1 D(4,1,2,3) 102.3279 -DE/DX = -0.0068 ! + ! D2 D(4,1,2,6) -17.6024 -DE/DX = -0.0036 ! + ! D3 D(5,1,2,3) -17.7757 -DE/DX = -0.0025 ! + ! D4 D(5,1,2,6) -137.706 -DE/DX = 0.0006 ! + ! D5 D(1,2,3,7) -38.3276 -DE/DX = 0.0002 ! + ! D6 D(1,2,3,8) 83.0089 -DE/DX = 0.0007 ! + ! D7 D(6,2,3,7) 81.3884 -DE/DX = -0.0013 ! + ! D8 D(6,2,3,8) -157.2751 -DE/DX = -0.0009 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02604189 RMS(Int)= 0.01895275 + Iteration 2 RMS(Cart)= 0.00071727 RMS(Int)= 0.01893564 + Iteration 3 RMS(Cart)= 0.00001803 RMS(Int)= 0.01893564 + Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.01893564 + Iteration 1 RMS(Cart)= 0.01133080 RMS(Int)= 0.00866602 + Iteration 2 RMS(Cart)= 0.00519166 RMS(Int)= 0.00966366 + Iteration 3 RMS(Cart)= 0.00248353 RMS(Int)= 0.01072961 + Iteration 4 RMS(Cart)= 0.00122491 RMS(Int)= 0.01135049 + Iteration 5 RMS(Cart)= 0.00061538 RMS(Int)= 0.01167915 + Iteration 6 RMS(Cart)= 0.00031234 RMS(Int)= 0.01184875 + Iteration 7 RMS(Cart)= 0.00015939 RMS(Int)= 0.01193559 + Iteration 8 RMS(Cart)= 0.00008158 RMS(Int)= 0.01197996 + Iteration 9 RMS(Cart)= 0.00004182 RMS(Int)= 0.01200264 + Iteration 10 RMS(Cart)= 0.00002145 RMS(Int)= 0.01201424 + Iteration 11 RMS(Cart)= 0.00001101 RMS(Int)= 0.01202018 + Iteration 12 RMS(Cart)= 0.00000565 RMS(Int)= 0.01202322 + Iteration 13 RMS(Cart)= 0.00000290 RMS(Int)= 0.01202478 + Iteration 14 RMS(Cart)= 0.00000149 RMS(Int)= 0.01202558 + Iteration 15 RMS(Cart)= 0.00000077 RMS(Int)= 0.01202599 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:33:35 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.316273 0.084014 -0.095402 + 2 7 0 0.055391 0.397520 -0.442525 + 3 7 0 0.991303 -0.614042 -0.182007 + 4 1 0 -1.642729 0.623911 0.699552 + 5 1 0 -1.415614 -0.910470 0.055751 + 6 1 0 0.296793 1.240622 0.057951 + 7 1 0 0.799925 -1.111085 0.686881 + 8 1 0 0.970586 -1.272423 -0.947119 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.449221 0.000000 + 3 N 2.412403 1.402518 0.000000 + 4 H 1.014896 2.058933 3.041019 0.000000 + 5 H 1.010799 2.030510 2.436729 1.679401 0.000000 + 6 H 1.990789 1.009739 1.994920 2.133947 2.749462 + 7 H 2.553140 2.026272 1.019139 2.996153 2.312398 + 8 H 2.791966 1.970002 1.009600 3.624504 2.613563 + 6 7 8 + 6 H 0.000000 + 7 H 2.485804 0.000000 + 8 H 2.789187 1.650792 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.56D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.195756 -0.228662 -0.088089 + 2 7 0 0.018618 0.558809 -0.161759 + 3 7 0 1.208910 -0.141106 0.083966 + 4 1 0 -1.760989 0.014383 0.719037 + 5 1 0 -0.970415 -1.213784 -0.109809 + 6 1 0 -0.087132 1.318817 0.494578 + 7 1 0 1.110509 -0.834326 0.824511 + 8 1 0 1.485620 -0.608377 -0.767139 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.4129251 9.9848662 8.7453337 + Leave Link 202 at Wed Nov 27 13:33:35 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.2131933004 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0019576978 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.2112356027 Hartrees. + Leave Link 301 at Wed Nov 27 13:33:35 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3681. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.36D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:33:35 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:33:35 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999959 0.008715 0.002101 -0.001508 Ang= 1.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.264576645984 + Leave Link 401 at Wed Nov 27 13:33:35 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258193. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.191404390685 + DIIS: error= 2.51D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.191404390685 IErMin= 1 ErrMin= 2.51D-03 + ErrMax= 2.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 1.49D-03 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.757 Goal= None Shift= 0.000 + GapD= 0.757 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.38D-04 MaxDP=7.79D-03 OVMax= 1.39D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.193129715270 Delta-E= -0.001725324585 Rises=F Damp=F + DIIS: error= 5.17D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.193129715270 IErMin= 2 ErrMin= 5.17D-04 + ErrMax= 5.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-05 BMatP= 1.49D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03 + Coeff-Com: -0.130D+00 0.113D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.129D+00 0.113D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.10D-04 MaxDP=2.77D-03 DE=-1.73D-03 OVMax= 4.94D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.193220841553 Delta-E= -0.000091126283 Rises=F Damp=F + DIIS: error= 1.78D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.193220841553 IErMin= 3 ErrMin= 1.78D-04 + ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-06 BMatP= 4.02D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 + Coeff-Com: -0.479D-01 0.306D+00 0.742D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.478D-01 0.305D+00 0.743D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=2.71D-05 MaxDP=9.38D-04 DE=-9.11D-05 OVMax= 1.18D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.193227726227 Delta-E= -0.000006884674 Rises=F Damp=F + DIIS: error= 8.00D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.193227726227 IErMin= 4 ErrMin= 8.00D-05 + ErrMax= 8.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 6.56D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.127D-01-0.154D+00 0.262D+00 0.880D+00 + Coeff: 0.127D-01-0.154D+00 0.262D+00 0.880D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=2.09D-05 MaxDP=4.09D-04 DE=-6.88D-06 OVMax= 8.62D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.193229728918 Delta-E= -0.000002002691 Rises=F Damp=F + DIIS: error= 1.47D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.193229728918 IErMin= 5 ErrMin= 1.47D-05 + ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-08 BMatP= 1.43D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.564D-02-0.564D-01 0.431D-01 0.258D+00 0.749D+00 + Coeff: 0.564D-02-0.564D-01 0.431D-01 0.258D+00 0.749D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=4.92D-06 MaxDP=9.98D-05 DE=-2.00D-06 OVMax= 1.93D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.193218991868 Delta-E= 0.000010737049 Rises=F Damp=F + DIIS: error= 2.30D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.193218991868 IErMin= 1 ErrMin= 2.30D-05 + ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-08 BMatP= 7.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=4.92D-06 MaxDP=9.98D-05 DE= 1.07D-05 OVMax= 1.16D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -167.193219042935 Delta-E= -0.000000051067 Rises=F Damp=F + DIIS: error= 6.67D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.193219042935 IErMin= 2 ErrMin= 6.67D-06 + ErrMax= 6.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 7.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D+00 0.848D+00 + Coeff: 0.152D+00 0.848D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=1.16D-06 MaxDP=2.13D-05 DE=-5.11D-08 OVMax= 4.63D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.193219049617 Delta-E= -0.000000006682 Rises=F Damp=F + DIIS: error= 4.97D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.193219049617 IErMin= 3 ErrMin= 4.97D-06 + ErrMax= 4.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-09 BMatP= 1.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.488D-01 0.416D+00 0.633D+00 + Coeff: -0.488D-01 0.416D+00 0.633D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=6.16D-07 MaxDP=1.10D-05 DE=-6.68D-09 OVMax= 2.61D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.193219054639 Delta-E= -0.000000005022 Rises=F Damp=F + DIIS: error= 7.23D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.193219054639 IErMin= 4 ErrMin= 7.23D-07 + ErrMax= 7.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-11 BMatP= 5.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.887D-02-0.392D-02 0.443D-01 0.969D+00 + Coeff: -0.887D-02-0.392D-02 0.443D-01 0.969D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=3.32D-07 MaxDP=7.05D-06 DE=-5.02D-09 OVMax= 1.52D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -167.193219054968 Delta-E= -0.000000000329 Rises=F Damp=F + DIIS: error= 3.45D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.193219054968 IErMin= 5 ErrMin= 3.45D-07 + ErrMax= 3.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 9.89D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D-01-0.126D+00-0.166D+00 0.402D+00 0.879D+00 + Coeff: 0.107D-01-0.126D+00-0.166D+00 0.402D+00 0.879D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=2.26D-07 MaxDP=4.97D-06 DE=-3.29D-10 OVMax= 1.08D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -167.193219055066 Delta-E= -0.000000000097 Rises=F Damp=F + DIIS: error= 6.73D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.193219055066 IErMin= 6 ErrMin= 6.73D-08 + ErrMax= 6.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 3.55D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.205D-02-0.164D-01-0.242D-01-0.130D-01 0.133D+00 0.918D+00 + Coeff: 0.205D-02-0.164D-01-0.242D-01-0.130D-01 0.133D+00 0.918D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=3.71D-08 MaxDP=6.82D-07 DE=-9.73D-11 OVMax= 1.89D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -167.193219055067 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.11D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.193219055067 IErMin= 7 ErrMin= 2.11D-08 + ErrMax= 2.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-14 BMatP= 1.12D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.786D-03 0.958D-02 0.129D-01-0.357D-01-0.666D-01 0.186D-01 + Coeff-Com: 0.106D+01 + Coeff: -0.786D-03 0.958D-02 0.129D-01-0.357D-01-0.666D-01 0.186D-01 + Coeff: 0.106D+01 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=1.36D-08 MaxDP=2.64D-07 DE=-1.65D-12 OVMax= 6.81D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -167.193219055071 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 7.59D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.193219055071 IErMin= 8 ErrMin= 7.59D-09 + ErrMax= 7.59D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-14 BMatP= 8.02D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.312D-03 0.322D-02 0.453D-02-0.702D-02-0.240D-01-0.665D-01 + Coeff-Com: 0.249D+00 0.841D+00 + Coeff: -0.312D-03 0.322D-02 0.453D-02-0.702D-02-0.240D-01-0.665D-01 + Coeff: 0.249D+00 0.841D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=3.41D-09 MaxDP=6.40D-08 DE=-3.87D-12 OVMax= 1.62D-07 + + SCF Done: E(RwB97XD) = -167.193219055 A.U. after 13 cycles + NFock= 13 Conv=0.34D-08 -V/T= 2.0045 + KE= 1.664446318535D+02 PE=-5.595606429277D+02 EE= 1.417115564165D+02 + Leave Link 502 at Wed Nov 27 13:33:38 2024, MaxMem= 24159191040 cpu: 40.3 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3681. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:33:38 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:33:38 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:33:39 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-1.12291581D-01-6.48491647D-01 7.94399461D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.004090739 0.005528011 -0.006798130 + 2 7 -0.003256246 -0.002492183 -0.007781800 + 3 7 -0.003268791 0.004890634 0.006267305 + 4 1 0.004502969 -0.007738723 0.003447150 + 5 1 0.000830033 0.001915924 0.002503875 + 6 1 0.004641738 -0.003260920 0.001890956 + 7 1 0.000670394 0.000706931 0.000962749 + 8 1 -0.000029358 0.000450327 -0.000492105 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007781800 RMS 0.004007878 + Leave Link 716 at Wed Nov 27 13:33:39 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.010649753 RMS 0.003579269 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 10 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .21598D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.01251 0.02117 0.03952 0.11010 0.14718 + Eigenvalues --- 0.15783 0.20199 0.20889 0.32785 0.37421 + Eigenvalues --- 0.39897 0.43040 0.43517 0.45736 0.46276 + Eigenvalues --- 0.463621000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.56022244D-03 EMin= 1.25087560D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.04762317 RMS(Int)= 0.00420538 + Iteration 2 RMS(Cart)= 0.00350573 RMS(Int)= 0.00112451 + Iteration 3 RMS(Cart)= 0.00001585 RMS(Int)= 0.00112437 + Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00112437 + Iteration 1 RMS(Cart)= 0.00027181 RMS(Int)= 0.00017835 + Iteration 2 RMS(Cart)= 0.00010389 RMS(Int)= 0.00019819 + Iteration 3 RMS(Cart)= 0.00004050 RMS(Int)= 0.00021481 + Iteration 4 RMS(Cart)= 0.00001627 RMS(Int)= 0.00022235 + Iteration 5 RMS(Cart)= 0.00000681 RMS(Int)= 0.00022551 + Iteration 6 RMS(Cart)= 0.00000299 RMS(Int)= 0.00022682 + Iteration 7 RMS(Cart)= 0.00000138 RMS(Int)= 0.00022738 + Iteration 8 RMS(Cart)= 0.00000066 RMS(Int)= 0.00022762 + ITry= 1 IFail=0 DXMaxC= 1.36D-01 DCOld= 1.00D+10 DXMaxT= 8.55D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.73863 -0.00131 0.00000 0.01647 0.01647 2.75510 + R2 1.91788 -0.00287 0.00000 -0.00145 -0.00145 1.91642 + R3 1.91013 -0.00159 0.00000 0.00381 0.00381 1.91394 + R4 2.65038 -0.00486 0.00000 -0.00369 -0.00369 2.64669 + R5 1.90813 -0.00068 0.00000 0.00129 0.00129 1.90942 + R6 1.92589 0.00035 0.00000 0.00049 0.00049 1.92638 + R7 1.90787 0.00008 0.00000 0.00039 0.00039 1.90826 + A1 1.95734 -0.00325 0.00000 -0.03735 -0.03914 1.91820 + A2 1.91949 -0.00201 0.00000 -0.02819 -0.03004 1.88945 + A3 1.95481 -0.00326 0.00000 -0.06250 -0.06630 1.88851 + A4 2.01648 -0.00403 0.00000 -0.02111 -0.02190 1.99458 + A5 1.86313 0.00494 0.00000 0.01292 0.01120 1.87433 + A6 1.92903 -0.00669 0.00000 -0.06117 -0.06202 1.86701 + A7 1.96580 0.00037 0.00000 0.00414 0.00403 1.96983 + A8 1.89218 -0.00048 0.00000 0.00453 0.00441 1.89659 + A9 1.90097 0.00082 0.00000 0.00387 0.00364 1.90462 + D1 1.92558 -0.01065 0.00000 0.00000 0.00000 1.92558 + D2 -0.22707 -0.00306 0.00000 0.08365 0.08477 -0.14230 + D3 -0.26193 -0.00249 0.00000 0.13035 0.12822 -0.13372 + D4 -2.41458 0.00510 0.00000 0.21400 0.21298 -2.20160 + D5 -0.66895 -0.00003 0.00000 0.00000 0.00000 -0.66894 + D6 1.43590 0.00090 0.00000 0.01057 0.01021 1.44611 + D7 1.44858 -0.00167 0.00000 -0.04639 -0.04549 1.40309 + D8 -2.72976 -0.00074 0.00000 -0.03582 -0.03528 -2.76505 + Item Value Threshold Converged? + Maximum Force 0.004863 0.000450 NO + RMS Force 0.002160 0.000300 NO + Maximum Displacement 0.135857 0.001800 NO + RMS Displacement 0.049493 0.001200 NO + Predicted change in Energy=-8.525223D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:33:39 2024, MaxMem= 24159191040 cpu: 0.7 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.329630 0.074466 -0.130518 + 2 7 0 0.049551 0.410553 -0.462903 + 3 7 0 0.972545 -0.606173 -0.187336 + 4 1 0 -1.636510 0.623085 0.665280 + 5 1 0 -1.364329 -0.904279 0.127643 + 6 1 0 0.310752 1.206929 0.101464 + 7 1 0 0.764692 -1.106397 0.676229 + 8 1 0 0.972312 -1.260138 -0.956776 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.457935 0.000000 + 3 N 2.401355 1.400567 0.000000 + 4 H 1.014127 2.039796 3.007523 0.000000 + 5 H 1.012813 2.019055 2.376775 1.641943 0.000000 + 6 H 2.006774 1.010421 1.951593 2.109642 2.695140 + 7 H 2.536033 2.027360 1.019397 2.959223 2.207834 + 8 H 2.786181 1.971448 1.009806 3.603269 2.600480 + 6 7 8 + 6 H 0.000000 + 7 H 2.426498 0.000000 + 8 H 2.764770 1.653314 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.56D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.195635 -0.231076 -0.105520 + 2 7 0 0.019342 0.573136 -0.156970 + 3 7 0 1.197065 -0.146881 0.079951 + 4 1 0 -1.738144 0.015115 0.715167 + 5 1 0 -0.928493 -1.204924 -0.027763 + 6 1 0 -0.050178 1.272133 0.569335 + 7 1 0 1.087935 -0.858242 0.801911 + 8 1 0 1.483475 -0.590334 -0.780878 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.7780911 10.0966515 8.8191873 + Leave Link 202 at Wed Nov 27 13:33:39 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.3237633806 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0019496173 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.3218137633 Hartrees. + Leave Link 301 at Wed Nov 27 13:33:39 2024, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3683. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.18D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:33:39 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:33:39 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999966 -0.008152 -0.000294 0.000943 Ang= -0.94 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.265670564311 + Leave Link 401 at Wed Nov 27 13:33:39 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258207. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.191629964886 + DIIS: error= 2.84D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.191629964886 IErMin= 1 ErrMin= 2.84D-03 + ErrMax= 2.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-03 BMatP= 2.05D-03 + IDIUse=3 WtCom= 9.72D-01 WtEn= 2.84D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.752 Goal= None Shift= 0.000 + GapD= 0.752 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.18D-04 MaxDP=8.16D-03 OVMax= 1.90D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.194015854335 Delta-E= -0.002385889449 Rises=F Damp=F + DIIS: error= 6.60D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.194015854335 IErMin= 2 ErrMin= 6.60D-04 + ErrMax= 6.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-05 BMatP= 2.05D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.60D-03 + Coeff-Com: -0.110D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.109D+00 0.111D+01 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=1.43D-04 MaxDP=3.25D-03 DE=-2.39D-03 OVMax= 6.68D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.194145594207 Delta-E= -0.000129739872 Rises=F Damp=F + DIIS: error= 2.59D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.194145594207 IErMin= 3 ErrMin= 2.59D-04 + ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 6.58D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 + Coeff-Com: -0.584D-01 0.390D+00 0.669D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.582D-01 0.389D+00 0.670D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=4.10D-05 MaxDP=6.58D-04 DE=-1.30D-04 OVMax= 1.69D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.194163112783 Delta-E= -0.000017518576 Rises=F Damp=F + DIIS: error= 1.18D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.194163112783 IErMin= 4 ErrMin= 1.18D-04 + ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 1.88D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 + Coeff-Com: 0.286D-02-0.901D-01 0.212D+00 0.875D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.285D-02-0.900D-01 0.212D+00 0.875D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=3.04D-05 MaxDP=4.31D-04 DE=-1.75D-05 OVMax= 1.20D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -167.194166819077 Delta-E= -0.000003706294 Rises=F Damp=F + DIIS: error= 2.95D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.194166819077 IErMin= 5 ErrMin= 2.95D-05 + ErrMax= 2.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 2.67D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.647D-02-0.656D-01 0.316D-02 0.264D+00 0.792D+00 + Coeff: 0.647D-02-0.656D-01 0.316D-02 0.264D+00 0.792D+00 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=9.98D-06 MaxDP=1.62D-04 DE=-3.71D-06 OVMax= 3.59D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.194146765957 Delta-E= 0.000020053120 Rises=F Damp=F + DIIS: error= 2.08D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.194146765957 IErMin= 1 ErrMin= 2.08D-05 + ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-08 BMatP= 7.76D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=9.98D-06 MaxDP=1.62D-04 DE= 2.01D-05 OVMax= 1.37D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -167.194146823539 Delta-E= -0.000000057582 Rises=F Damp=F + DIIS: error= 7.14D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.194146823539 IErMin= 2 ErrMin= 7.14D-06 + ErrMax= 7.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 7.76D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.178D+00 0.822D+00 + Coeff: 0.178D+00 0.822D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.33D-06 MaxDP=2.16D-05 DE=-5.76D-08 OVMax= 4.23D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.194146832795 Delta-E= -0.000000009256 Rises=F Damp=F + DIIS: error= 4.68D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.194146832795 IErMin= 3 ErrMin= 4.68D-06 + ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-09 BMatP= 1.26D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.510D-01 0.368D+00 0.684D+00 + Coeff: -0.510D-01 0.368D+00 0.684D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=7.30D-07 MaxDP=1.24D-05 DE=-9.26D-09 OVMax= 2.89D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.194146837437 Delta-E= -0.000000004642 Rises=F Damp=F + DIIS: error= 7.90D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.194146837437 IErMin= 4 ErrMin= 7.90D-07 + ErrMax= 7.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 4.81D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D-01 0.462D-02 0.714D-01 0.936D+00 + Coeff: -0.116D-01 0.462D-02 0.714D-01 0.936D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=3.29D-07 MaxDP=6.66D-06 DE=-4.64D-09 OVMax= 1.38D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -167.194146837735 Delta-E= -0.000000000298 Rises=F Damp=F + DIIS: error= 4.53D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.194146837735 IErMin= 5 ErrMin= 4.53D-07 + ErrMax= 4.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-11 BMatP= 1.15D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D-01-0.115D+00-0.180D+00 0.456D+00 0.828D+00 + Coeff: 0.107D-01-0.115D+00-0.180D+00 0.456D+00 0.828D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=2.14D-07 MaxDP=4.47D-06 DE=-2.98D-10 OVMax= 8.98D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.194146837824 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 4.84D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.194146837824 IErMin= 6 ErrMin= 4.84D-08 + ErrMax= 4.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-13 BMatP= 5.20D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D-02-0.769D-02-0.135D-01 0.150D-02 0.639D-01 0.955D+00 + Coeff: 0.115D-02-0.769D-02-0.135D-01 0.150D-02 0.639D-01 0.955D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.82D-08 MaxDP=3.57D-07 DE=-8.87D-11 OVMax= 8.26D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -167.194146837829 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.34D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.194146837829 IErMin= 7 ErrMin= 1.34D-08 + ErrMax= 1.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-14 BMatP= 3.75D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.436D-03 0.517D-02 0.802D-02-0.257D-01-0.399D-01 0.105D+00 + Coeff-Com: 0.947D+00 + Coeff: -0.436D-03 0.517D-02 0.802D-02-0.257D-01-0.399D-01 0.105D+00 + Coeff: 0.947D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=7.01D-09 MaxDP=1.07D-07 DE=-5.57D-12 OVMax= 2.45D-07 + + SCF Done: E(RwB97XD) = -167.194146838 A.U. after 12 cycles + NFock= 12 Conv=0.70D-08 -V/T= 2.0044 + KE= 1.664682099026D+02 PE=-5.597620863694D+02 EE= 1.417779158657D+02 + Leave Link 502 at Wed Nov 27 13:33:42 2024, MaxMem= 24159191040 cpu: 36.9 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3683. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:33:42 2024, MaxMem= 24159191040 cpu: 3.0 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:33:42 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:33:43 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-6.31719259D-02-6.57093393D-01 8.59030480D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.001596124 0.003735278 -0.003952811 + 2 7 -0.000453079 -0.001638604 -0.001782982 + 3 7 -0.000247216 0.000032041 0.001643288 + 4 1 0.001462082 -0.002820461 0.002763588 + 5 1 0.000307459 0.000087668 0.000605998 + 6 1 0.000009526 0.000016391 0.000232095 + 7 1 0.000548182 0.000641819 0.000471416 + 8 1 -0.000030830 -0.000054133 0.000019407 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003952811 RMS 0.001583104 + Leave Link 716 at Wed Nov 27 13:33:43 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003943947 RMS 0.001140402 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 10 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .24988D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -9.28D-04 DEPred=-8.53D-04 R= 1.09D+00 + TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 1.4371D+00 8.6968D-01 + Trust test= 1.09D+00 RLast= 2.90D-01 DXMaxT set to 8.70D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.01222 0.02114 0.04000 0.10879 0.14768 + Eigenvalues --- 0.15788 0.20205 0.20899 0.32826 0.37757 + Eigenvalues --- 0.39769 0.43067 0.43519 0.45736 0.46291 + Eigenvalues --- 0.463911000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.99970426D-05 EMin= 1.22236913D-02 + Quartic linear search produced a step of 0.10548. + Iteration 1 RMS(Cart)= 0.00889105 RMS(Int)= 0.00021654 + Iteration 2 RMS(Cart)= 0.00012277 RMS(Int)= 0.00016849 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016849 + Iteration 1 RMS(Cart)= 0.00004260 RMS(Int)= 0.00002883 + Iteration 2 RMS(Cart)= 0.00001719 RMS(Int)= 0.00003208 + Iteration 3 RMS(Cart)= 0.00000723 RMS(Int)= 0.00003503 + Iteration 4 RMS(Cart)= 0.00000319 RMS(Int)= 0.00003650 + Iteration 5 RMS(Cart)= 0.00000147 RMS(Int)= 0.00003718 + Iteration 6 RMS(Cart)= 0.00000071 RMS(Int)= 0.00003750 + ITry= 1 IFail=0 DXMaxC= 2.71D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.75510 -0.00053 0.00174 0.00087 0.00261 2.75771 + R2 1.91642 0.00020 -0.00015 0.00203 0.00188 1.91830 + R3 1.91394 0.00006 0.00040 0.00136 0.00176 1.91570 + R4 2.64669 0.00015 -0.00039 0.00051 0.00012 2.64681 + R5 1.90942 0.00015 0.00014 0.00040 0.00054 1.90996 + R6 1.92638 -0.00003 0.00005 0.00004 0.00009 1.92648 + R7 1.90826 0.00002 0.00004 0.00014 0.00018 1.90844 + A1 1.91820 -0.00107 -0.00413 -0.00528 -0.00969 1.90851 + A2 1.88945 -0.00113 -0.00317 -0.00502 -0.00847 1.88098 + A3 1.88851 -0.00153 -0.00699 -0.00878 -0.01639 1.87212 + A4 1.99458 -0.00027 -0.00231 0.00200 -0.00040 1.99418 + A5 1.87433 0.00040 0.00118 -0.00116 -0.00015 1.87417 + A6 1.86701 -0.00136 -0.00654 0.00466 -0.00200 1.86501 + A7 1.96983 0.00014 0.00042 -0.00034 0.00008 1.96991 + A8 1.89659 0.00019 0.00046 -0.00046 0.00000 1.89658 + A9 1.90462 0.00028 0.00038 -0.00142 -0.00105 1.90356 + D1 1.92558 -0.00394 0.00000 0.00000 0.00000 1.92558 + D2 -0.14230 -0.00236 0.00894 -0.00624 0.00285 -0.13945 + D3 -0.13372 -0.00084 0.01352 0.01651 0.02970 -0.10402 + D4 -2.20160 0.00075 0.02246 0.01027 0.03255 -2.16905 + D5 -0.66894 -0.00045 0.00000 0.00000 0.00000 -0.66894 + D6 1.44611 0.00013 0.00108 -0.00233 -0.00129 1.44482 + D7 1.40309 -0.00104 -0.00480 0.00292 -0.00179 1.40129 + D8 -2.76505 -0.00046 -0.00372 0.00059 -0.00308 -2.76813 + Item Value Threshold Converged? + Maximum Force 0.000607 0.000450 NO + RMS Force 0.000250 0.000300 YES + Maximum Displacement 0.027074 0.001800 NO + RMS Displacement 0.008893 0.001200 NO + Predicted change in Energy=-2.477433D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:33:43 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.332550 0.073275 -0.138470 + 2 7 0 0.049291 0.411552 -0.463561 + 3 7 0 0.971086 -0.606224 -0.187537 + 4 1 0 -1.634776 0.623516 0.659255 + 5 1 0 -1.354931 -0.900650 0.141970 + 6 1 0 0.308378 1.204360 0.107276 + 7 1 0 0.759254 -1.109834 0.673146 + 8 1 0 0.973630 -1.257948 -0.958997 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.459315 0.000000 + 3 N 2.402262 1.400630 0.000000 + 4 H 1.015121 2.035123 3.003304 0.000000 + 5 H 1.013744 2.015039 2.367618 1.633701 0.000000 + 6 H 2.008081 1.010705 1.950465 2.101882 2.683070 + 7 H 2.536555 2.027503 1.019447 2.955685 2.189905 + 8 H 2.786376 1.971571 1.009901 3.600338 2.600382 + 6 7 8 + 6 H 0.000000 + 7 H 2.424663 0.000000 + 8 H 2.764500 1.652812 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.33D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.196534 -0.232115 -0.109485 + 2 7 0 0.018933 0.574223 -0.154845 + 3 7 0 1.196794 -0.146678 0.079056 + 4 1 0 -1.733833 0.015497 0.715420 + 5 1 0 -0.920613 -1.202373 -0.008765 + 6 1 0 -0.050918 1.267179 0.577588 + 7 1 0 1.087264 -0.862508 0.796595 + 8 1 0 1.483752 -0.585805 -0.783918 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.7477412 10.0970105 8.8197106 + Leave Link 202 at Wed Nov 27 13:33:43 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.3144070063 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0019449978 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.3124620085 Hartrees. + Leave Link 301 at Wed Nov 27 13:33:43 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3684. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.16D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:33:43 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:33:43 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 -0.001053 -0.000092 -0.000287 Ang= -0.13 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.265916752854 + Leave Link 401 at Wed Nov 27 13:33:43 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258207. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.194100702126 + DIIS: error= 4.84D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.194100702126 IErMin= 1 ErrMin= 4.84D-04 + ErrMax= 4.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-05 BMatP= 7.05D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.84D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.754 Goal= None Shift= 0.000 + RMSDP=8.85D-05 MaxDP=1.81D-03 OVMax= 3.37D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.194181574652 Delta-E= -0.000080872526 Rises=F Damp=F + DIIS: error= 1.23D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.194181574652 IErMin= 2 ErrMin= 1.23D-04 + ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-06 BMatP= 7.05D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 + Coeff-Com: -0.106D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.106D+00 0.111D+01 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=2.88D-05 MaxDP=6.77D-04 DE=-8.09D-05 OVMax= 1.23D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.194185721617 Delta-E= -0.000004146965 Rises=F Damp=F + DIIS: error= 6.21D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.194185721617 IErMin= 3 ErrMin= 6.21D-05 + ErrMax= 6.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 2.44D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.673D-01 0.469D+00 0.598D+00 + Coeff: -0.673D-01 0.469D+00 0.598D+00 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=7.26D-06 MaxDP=1.50D-04 DE=-4.15D-06 OVMax= 3.07D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -167.194165280621 Delta-E= 0.000020440995 Rises=F Damp=F + DIIS: error= 2.64D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.194165280621 IErMin= 1 ErrMin= 2.64D-05 + ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=7.26D-06 MaxDP=1.50D-04 DE= 2.04D-05 OVMax= 2.16D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -167.194165387641 Delta-E= -0.000000107020 Rises=F Damp=F + DIIS: error= 1.67D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.194165387641 IErMin= 2 ErrMin= 1.67D-05 + ErrMax= 1.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-08 BMatP= 1.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.366D+00 0.634D+00 + Coeff: 0.366D+00 0.634D+00 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=1.81D-06 MaxDP=3.52D-05 DE=-1.07D-07 OVMax= 7.04D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.194165434006 Delta-E= -0.000000046365 Rises=F Damp=F + DIIS: error= 6.73D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.194165434006 IErMin= 3 ErrMin= 6.73D-06 + ErrMax= 6.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-09 BMatP= 5.98D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.820D-01 0.225D+00 0.857D+00 + Coeff: -0.820D-01 0.225D+00 0.857D+00 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=1.50D-06 MaxDP=2.61D-05 DE=-4.64D-08 OVMax= 5.64D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.194165444036 Delta-E= -0.000000010030 Rises=F Damp=F + DIIS: error= 1.26D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.194165444036 IErMin= 4 ErrMin= 1.26D-06 + ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 8.30D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.942D-02-0.382D-01-0.678D-01 0.112D+01 + Coeff: -0.942D-02-0.382D-01-0.678D-01 0.112D+01 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=6.05D-07 MaxDP=1.20D-05 DE=-1.00D-08 OVMax= 2.27D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.194165444689 Delta-E= -0.000000000653 Rises=F Damp=F + DIIS: error= 5.10D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.194165444689 IErMin= 5 ErrMin= 5.10D-07 + ErrMax= 5.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-11 BMatP= 1.89D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.854D-02-0.496D-01-0.160D+00 0.469D+00 0.732D+00 + Coeff: 0.854D-02-0.496D-01-0.160D+00 0.469D+00 0.732D+00 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=1.96D-07 MaxDP=4.04D-06 DE=-6.53D-10 OVMax= 7.97D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.194165444788 Delta-E= -0.000000000099 Rises=F Damp=F + DIIS: error= 7.63D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.194165444788 IErMin= 6 ErrMin= 7.63D-08 + ErrMax= 7.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 6.63D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.244D-02-0.833D-02-0.307D-01 0.337D-01 0.158D+00 0.845D+00 + Coeff: 0.244D-02-0.833D-02-0.307D-01 0.337D-01 0.158D+00 0.845D+00 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=3.68D-08 MaxDP=8.62D-07 DE=-9.90D-11 OVMax= 1.49D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.194165444793 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 2.71D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.194165444793 IErMin= 7 ErrMin= 2.71D-08 + ErrMax= 2.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-13 BMatP= 1.97D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.882D-03 0.517D-02 0.165D-01-0.495D-01-0.739D-01-0.160D-03 + Coeff-Com: 0.110D+01 + Coeff: -0.882D-03 0.517D-02 0.165D-01-0.495D-01-0.739D-01-0.160D-03 + Coeff: 0.110D+01 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=1.58D-08 MaxDP=3.46D-07 DE=-4.55D-12 OVMax= 7.21D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -167.194165444792 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.27D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -167.194165444793 IErMin= 8 ErrMin= 8.27D-09 + ErrMax= 8.27D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 1.23D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.318D-03 0.161D-02 0.522D-02-0.134D-01-0.243D-01-0.399D-01 + Coeff-Com: 0.254D+00 0.817D+00 + Coeff: -0.318D-03 0.161D-02 0.522D-02-0.134D-01-0.243D-01-0.399D-01 + Coeff: 0.254D+00 0.817D+00 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=3.22D-09 MaxDP=5.11D-08 DE= 3.41D-13 OVMax= 1.26D-07 + + SCF Done: E(RwB97XD) = -167.194165445 A.U. after 11 cycles + NFock= 11 Conv=0.32D-08 -V/T= 2.0044 + KE= 1.664679739655D+02 PE=-5.597364207972D+02 EE= 1.417618193783D+02 + Leave Link 502 at Wed Nov 27 13:33:46 2024, MaxMem= 24159191040 cpu: 37.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3684. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:33:46 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:33:46 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:33:47 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-5.50418724D-02-6.55272453D-01 8.69231935D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000898232 0.002978878 -0.002116777 + 2 7 -0.000093468 -0.001100148 -0.001561645 + 3 7 -0.000440170 -0.000099567 0.001206787 + 4 1 0.000925144 -0.002252772 0.001912760 + 5 1 -0.000077421 -0.000118572 -0.000020133 + 6 1 0.000016087 -0.000069458 0.000017584 + 7 1 0.000586384 0.000676267 0.000539678 + 8 1 -0.000018325 -0.000014628 0.000021745 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002978878 RMS 0.001121530 + Leave Link 716 at Wed Nov 27 13:33:47 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002969656 RMS 0.000866691 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 10 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .63739D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -1.86D-05 DEPred=-2.48D-05 R= 7.51D-01 + TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 1.4626D+00 1.4749D-01 + Trust test= 7.51D-01 RLast= 4.92D-02 DXMaxT set to 8.70D-01 + ITU= 1 1 0 + Eigenvalues --- 0.01513 0.02336 0.04010 0.10833 0.14852 + Eigenvalues --- 0.15954 0.20212 0.20892 0.32809 0.37392 + Eigenvalues --- 0.39594 0.43056 0.43478 0.45742 0.46304 + Eigenvalues --- 0.464151000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-8.58445857D-07. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 1.86D-05 SmlDif= 1.00D-05 + RMS Error= 0.2263905626D-03 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 0.88155 0.11845 + Iteration 1 RMS(Cart)= 0.00117383 RMS(Int)= 0.00000591 + Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000557 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000557 + Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000099 + Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000111 + ITry= 1 IFail=0 DXMaxC= 3.22D-03 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.75771 -0.00014 -0.00031 -0.00070 -0.00101 2.75670 + R2 1.91830 0.00001 -0.00022 0.00008 -0.00014 1.91816 + R3 1.91570 0.00011 -0.00021 0.00024 0.00003 1.91573 + R4 2.64681 0.00002 -0.00001 0.00053 0.00052 2.64732 + R5 1.90996 -0.00004 -0.00006 0.00001 -0.00005 1.90990 + R6 1.92648 0.00000 -0.00001 0.00005 0.00004 1.92652 + R7 1.90844 -0.00001 -0.00002 0.00004 0.00002 1.90846 + A1 1.90851 -0.00037 0.00115 0.00057 0.00172 1.91023 + A2 1.88098 -0.00040 0.00100 0.00045 0.00146 1.88244 + A3 1.87212 -0.00114 0.00194 -0.00035 0.00161 1.87373 + A4 1.99418 -0.00021 0.00005 -0.00022 -0.00017 1.99401 + A5 1.87417 0.00049 0.00002 -0.00011 -0.00009 1.87408 + A6 1.86501 -0.00121 0.00024 -0.00113 -0.00089 1.86412 + A7 1.96991 0.00017 -0.00001 -0.00043 -0.00044 1.96947 + A8 1.89658 0.00019 0.00000 -0.00024 -0.00024 1.89634 + A9 1.90356 0.00032 0.00012 -0.00055 -0.00042 1.90314 + D1 1.92558 -0.00297 0.00000 0.00000 0.00000 1.92558 + D2 -0.13945 -0.00167 -0.00034 0.00161 0.00127 -0.13818 + D3 -0.10402 -0.00119 -0.00352 -0.00014 -0.00364 -0.10766 + D4 -2.16905 0.00011 -0.00386 0.00148 -0.00237 -2.17142 + D5 -0.66894 -0.00063 0.00000 0.00000 0.00000 -0.66894 + D6 1.44482 0.00001 0.00015 -0.00114 -0.00099 1.44383 + D7 1.40129 -0.00097 0.00021 -0.00103 -0.00082 1.40048 + D8 -2.76813 -0.00032 0.00036 -0.00217 -0.00180 -2.76993 + Item Value Threshold Converged? + Maximum Force 0.000143 0.000450 YES + RMS Force 0.000064 0.000300 YES + Maximum Displacement 0.003224 0.001800 NO + RMS Displacement 0.001173 0.001200 YES + Predicted change in Energy=-6.368535D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:33:47 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.331805 0.073430 -0.137663 + 2 7 0 0.049209 0.411732 -0.463840 + 3 7 0 0.971465 -0.605981 -0.187733 + 4 1 0 -1.635142 0.623273 0.659820 + 5 1 0 -1.355761 -0.901192 0.140264 + 6 1 0 0.308811 1.204169 0.107228 + 7 1 0 0.759889 -1.108821 0.673491 + 8 1 0 0.972715 -1.258564 -0.958484 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.458781 0.000000 + 3 N 2.401908 1.400904 0.000000 + 4 H 1.015047 2.035780 3.003966 0.000000 + 5 H 1.013758 2.015603 2.368694 1.634621 0.000000 + 6 H 2.007528 1.010677 1.950066 2.102796 2.684109 + 7 H 2.535917 2.027478 1.019469 2.955759 2.191670 + 8 H 2.785457 1.971655 1.009912 3.600158 2.599377 + 6 7 8 + 6 H 0.000000 + 7 H 2.423643 0.000000 + 8 H 2.764338 1.652591 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.75D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.196131 -0.231978 -0.108966 + 2 7 0 0.018744 0.574234 -0.155259 + 3 7 0 1.196878 -0.146596 0.079124 + 4 1 0 -1.734491 0.015078 0.715324 + 5 1 0 -0.921359 -1.202852 -0.010935 + 6 1 0 -0.050624 1.267001 0.577360 + 7 1 0 1.087041 -0.861698 0.797374 + 8 1 0 1.482999 -0.587145 -0.783416 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.7458745 10.0989815 8.8212556 + Leave Link 202 at Wed Nov 27 13:33:47 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.3182963559 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0019457070 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.3163506489 Hartrees. + Leave Link 301 at Wed Nov 27 13:33:47 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3684. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.16D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:33:47 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:33:47 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000131 -0.000002 0.000011 Ang= 0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:33:47 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258207. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.194164324285 + DIIS: error= 6.83D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.194164324285 IErMin= 1 ErrMin= 6.83D-05 + ErrMax= 6.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 1.44D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.755 Goal= None Shift= 0.000 + RMSDP=1.28D-05 MaxDP=2.18D-04 OVMax= 3.77D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -167.194165937802 Delta-E= -0.000001613517 Rises=F Damp=F + DIIS: error= 1.57D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.194165937802 IErMin= 2 ErrMin= 1.57D-05 + ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-08 BMatP= 1.44D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D+00 0.111D+01 + Coeff: -0.109D+00 0.111D+01 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=3.85D-06 MaxDP=8.05D-05 DE=-1.61D-06 OVMax= 1.40D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -167.194166013002 Delta-E= -0.000000075200 Rises=F Damp=F + DIIS: error= 9.71D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.194166013002 IErMin= 3 ErrMin= 9.71D-06 + ErrMax= 9.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 4.49D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.672D-01 0.481D+00 0.586D+00 + Coeff: -0.672D-01 0.481D+00 0.586D+00 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=9.01D-07 MaxDP=1.69D-05 DE=-7.52D-08 OVMax= 3.43D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -167.194166029487 Delta-E= -0.000000016485 Rises=F Damp=F + DIIS: error= 2.54D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.194166029487 IErMin= 4 ErrMin= 2.54D-06 + ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.97D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D-01-0.141D+00 0.105D+00 0.102D+01 + Coeff: 0.107D-01-0.141D+00 0.105D+00 0.102D+01 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=7.52D-07 MaxDP=1.19D-05 DE=-1.65D-08 OVMax= 2.65D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.194166031488 Delta-E= -0.000000002002 Rises=F Damp=F + DIIS: error= 4.25D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.194166031488 IErMin= 5 ErrMin= 4.25D-07 + ErrMax= 4.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-11 BMatP= 1.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.464D-02-0.472D-01-0.638D-03 0.211D+00 0.832D+00 + Coeff: 0.464D-02-0.472D-01-0.638D-03 0.211D+00 0.832D+00 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=1.61D-07 MaxDP=3.01D-06 DE=-2.00D-09 OVMax= 5.10D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -167.194166031559 Delta-E= -0.000000000071 Rises=F Damp=F + DIIS: error= 1.65D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.194166031559 IErMin= 6 ErrMin= 1.65D-07 + ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-12 BMatP= 4.03D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.189D-03 0.499D-02-0.107D-01-0.637D-01 0.159D+00 0.911D+00 + Coeff: -0.189D-03 0.499D-02-0.107D-01-0.637D-01 0.159D+00 0.911D+00 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=8.17D-08 MaxDP=1.55D-06 DE=-7.06D-11 OVMax= 2.77D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.194166031572 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 6.80D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.194166031572 IErMin= 7 ErrMin= 6.80D-08 + ErrMax= 6.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 5.30D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.676D-03 0.786D-02-0.295D-02-0.496D-01-0.632D-01 0.333D+00 + Coeff-Com: 0.776D+00 + Coeff: -0.676D-03 0.786D-02-0.295D-02-0.496D-01-0.632D-01 0.333D+00 + Coeff: 0.776D+00 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=2.69D-08 MaxDP=5.52D-07 DE=-1.33D-11 OVMax= 9.55D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -167.194166031575 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.42D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.194166031575 IErMin= 8 ErrMin= 1.42D-08 + ErrMax= 1.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-14 BMatP= 1.17D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.534D-04 0.326D-03 0.933D-03 0.173D-03-0.236D-01-0.440D-01 + Coeff-Com: 0.616D-01 0.100D+01 + Coeff: -0.534D-04 0.326D-03 0.933D-03 0.173D-03-0.236D-01-0.440D-01 + Coeff: 0.616D-01 0.100D+01 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=8.37D-09 MaxDP=1.80D-07 DE=-2.79D-12 OVMax= 3.61D-07 + + SCF Done: E(RwB97XD) = -167.194166032 A.U. after 8 cycles + NFock= 8 Conv=0.84D-08 -V/T= 2.0044 + KE= 1.664681555110D+02 PE=-5.597446731139D+02 EE= 1.417660009223D+02 + Leave Link 502 at Wed Nov 27 13:33:49 2024, MaxMem= 24159191040 cpu: 33.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3684. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:33:49 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:33:49 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:33:50 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-5.69229675D-02-6.56333331D-01 8.68494797D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.001247458 0.002905367 -0.002247122 + 2 7 0.000124716 -0.001187809 -0.001472731 + 3 7 -0.000492961 -0.000109718 0.001212782 + 4 1 0.001040080 -0.002299253 0.001971542 + 5 1 -0.000001871 0.000001215 0.000004493 + 6 1 -0.000010739 0.000010592 -0.000007202 + 7 1 0.000587355 0.000679322 0.000538985 + 8 1 0.000000878 0.000000283 -0.000000747 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002905367 RMS 0.001149651 + Leave Link 716 at Wed Nov 27 13:33:50 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003043031 RMS 0.000883931 + Search for a local minimum. + Step number 4 out of a maximum of 34 on scan point 10 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .62531D-05 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -5.87D-07 DEPred=-6.37D-07 R= 9.21D-01 + Trust test= 9.21D-01 RLast= 5.97D-03 DXMaxT set to 8.70D-01 + ITU= 0 1 1 0 + Eigenvalues --- 0.01535 0.02419 0.04092 0.11364 0.14805 + Eigenvalues --- 0.15876 0.20295 0.20907 0.32819 0.36896 + Eigenvalues --- 0.39804 0.43052 0.43521 0.45729 0.46319 + Eigenvalues --- 0.464971000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 + RFO step: Lambda=-5.95602317D-07. + NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 1.86D-05 SmlDif= 1.00D-05 + RMS Error= 0.3462545295D-04 NUsed= 3 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 0.90843 0.08322 0.00834 + Iteration 1 RMS(Cart)= 0.00008672 RMS(Int)= 0.00000074 + Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000073 + Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000047 + ITry= 1 IFail=0 DXMaxC= 1.68D-04 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.75670 0.00000 0.00007 -0.00007 0.00000 2.75670 + R2 1.91816 -0.00001 0.00000 -0.00001 -0.00001 1.91815 + R3 1.91573 0.00000 -0.00002 0.00002 0.00001 1.91573 + R4 2.64732 -0.00001 -0.00005 -0.00002 -0.00007 2.64725 + R5 1.90990 0.00000 0.00000 0.00000 0.00000 1.90990 + R6 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 + R7 1.90846 0.00000 0.00000 0.00000 0.00000 1.90845 + A1 1.91023 -0.00053 -0.00008 -0.00002 -0.00010 1.91014 + A2 1.88244 -0.00053 -0.00006 0.00007 0.00001 1.88245 + A3 1.87373 -0.00114 -0.00001 -0.00004 -0.00005 1.87368 + A4 1.99401 -0.00022 0.00002 0.00004 0.00006 1.99407 + A5 1.87408 0.00046 0.00001 -0.00001 0.00000 1.87408 + A6 1.86412 -0.00115 0.00010 0.00009 0.00019 1.86431 + A7 1.96947 0.00017 0.00004 -0.00001 0.00003 1.96950 + A8 1.89634 0.00019 0.00002 0.00001 0.00003 1.89637 + A9 1.90314 0.00034 0.00005 -0.00002 0.00002 1.90316 + D1 1.92558 -0.00304 0.00000 0.00000 0.00000 1.92558 + D2 -0.13818 -0.00179 -0.00014 -0.00013 -0.00027 -0.13845 + D3 -0.10766 -0.00111 0.00009 0.00002 0.00011 -0.10756 + D4 -2.17142 0.00015 -0.00005 -0.00011 -0.00016 -2.17158 + D5 -0.66894 -0.00063 0.00000 0.00000 0.00000 -0.66894 + D6 1.44383 0.00004 0.00010 -0.00003 0.00007 1.44390 + D7 1.40048 -0.00096 0.00009 0.00007 0.00016 1.40064 + D8 -2.76993 -0.00030 0.00019 0.00004 0.00023 -2.76970 + Item Value Threshold Converged? + Maximum Force 0.000016 0.000450 YES + RMS Force 0.000006 0.000300 YES + Maximum Displacement 0.000168 0.001800 YES + RMS Displacement 0.000087 0.001200 YES + Predicted change in Energy=-5.362457D-09 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4588 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.015 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0138 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4009 -DE/DX = 0.0 ! + ! R5 R(2,6) 1.0107 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0195 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0099 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 109.4483 -DE/DX = -0.0005 ! + ! A2 A(2,1,5) 107.856 -DE/DX = -0.0005 ! + ! A3 A(4,1,5) 107.357 -DE/DX = -0.0011 ! + ! A4 A(1,2,3) 114.2483 -DE/DX = -0.0002 ! + ! A5 A(1,2,6) 107.377 -DE/DX = 0.0005 ! + ! A6 A(3,2,6) 106.8063 -DE/DX = -0.0012 ! + ! A7 A(2,3,7) 112.8421 -DE/DX = 0.0002 ! + ! A8 A(2,3,8) 108.6523 -DE/DX = 0.0002 ! + ! A9 A(7,3,8) 109.0419 -DE/DX = 0.0003 ! + ! D1 D(4,1,2,3) 110.3276 -DE/DX = -0.003 ! + ! D2 D(4,1,2,6) -7.917 -DE/DX = -0.0018 ! + ! D3 D(5,1,2,3) -6.1685 -DE/DX = -0.0011 ! + ! D4 D(5,1,2,6) -124.4132 -DE/DX = 0.0002 ! + ! D5 D(1,2,3,7) -38.3277 -DE/DX = -0.0006 ! + ! D6 D(1,2,3,8) 82.7256 -DE/DX = 0.0 ! + ! D7 D(6,2,3,7) 80.2414 -DE/DX = -0.001 ! + ! D8 D(6,2,3,8) -158.7053 -DE/DX = -0.0003 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02605509 RMS(Int)= 0.01909699 + Iteration 2 RMS(Cart)= 0.00071478 RMS(Int)= 0.01908086 + Iteration 3 RMS(Cart)= 0.00001825 RMS(Int)= 0.01908085 + Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.01908085 + Iteration 1 RMS(Cart)= 0.01149451 RMS(Int)= 0.00883818 + Iteration 2 RMS(Cart)= 0.00531801 RMS(Int)= 0.00985826 + Iteration 3 RMS(Cart)= 0.00255961 RMS(Int)= 0.01095713 + Iteration 4 RMS(Cart)= 0.00126751 RMS(Int)= 0.01160135 + Iteration 5 RMS(Cart)= 0.00063879 RMS(Int)= 0.01194404 + Iteration 6 RMS(Cart)= 0.00032518 RMS(Int)= 0.01212161 + Iteration 7 RMS(Cart)= 0.00016646 RMS(Int)= 0.01221288 + Iteration 8 RMS(Cart)= 0.00008546 RMS(Int)= 0.01225968 + Iteration 9 RMS(Cart)= 0.00004395 RMS(Int)= 0.01228368 + Iteration 10 RMS(Cart)= 0.00002262 RMS(Int)= 0.01229600 + Iteration 11 RMS(Cart)= 0.00001165 RMS(Int)= 0.01230233 + Iteration 12 RMS(Cart)= 0.00000600 RMS(Int)= 0.01230558 + Iteration 13 RMS(Cart)= 0.00000309 RMS(Int)= 0.01230725 + Iteration 14 RMS(Cart)= 0.00000159 RMS(Int)= 0.01230811 + Iteration 15 RMS(Cart)= 0.00000082 RMS(Int)= 0.01230856 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:33:50 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.321399 0.061978 -0.117867 + 2 7 0 0.060782 0.403211 -0.435957 + 3 7 0 0.990952 -0.616104 -0.194520 + 4 1 0 -1.685655 0.671798 0.607867 + 5 1 0 -1.366455 -0.904981 0.183388 + 6 1 0 0.294677 1.215880 0.117612 + 7 1 0 0.784573 -1.143609 0.653149 + 8 1 0 0.981908 -1.250126 -0.980590 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.458782 0.000000 + 3 N 2.410941 1.400896 0.000000 + 4 H 1.015506 2.052255 3.076806 0.000000 + 5 H 1.013801 2.032722 2.404918 1.663821 0.000000 + 6 H 1.999661 1.010731 1.984538 2.111419 2.694761 + 7 H 2.546178 2.025507 1.019509 3.065905 2.214619 + 8 H 2.787675 1.969422 1.009936 3.651421 2.643630 + 6 7 8 + 6 H 0.000000 + 7 H 2.468601 0.000000 + 8 H 2.785592 1.649057 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.16D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.193558 -0.241554 -0.105774 + 2 7 0 0.020177 0.566566 -0.148631 + 3 7 0 1.208199 -0.140225 0.078433 + 4 1 0 -1.809857 0.072342 0.637796 + 5 1 0 -0.943340 -1.213834 0.035137 + 6 1 0 -0.085851 1.288223 0.551046 + 7 1 0 1.106850 -0.859448 0.793866 + 8 1 0 1.488472 -0.580795 -0.786041 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.3438502 9.9973147 8.7211918 + Leave Link 202 at Wed Nov 27 13:33:50 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.1374662611 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0019274285 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.1355388326 Hartrees. + Leave Link 301 at Wed Nov 27 13:33:50 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3682. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.25D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:33:50 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:33:50 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999972 0.007127 0.001906 -0.001503 Ang= 0.86 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.265374070412 + Leave Link 401 at Wed Nov 27 13:33:51 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258109. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.190970238198 + DIIS: error= 2.82D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.190970238198 IErMin= 1 ErrMin= 2.82D-03 + ErrMax= 2.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 1.51D-03 + IDIUse=3 WtCom= 9.72D-01 WtEn= 2.82D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.755 Goal= None Shift= 0.000 + GapD= 0.755 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.38D-04 MaxDP=7.17D-03 OVMax= 1.39D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.192727043353 Delta-E= -0.001756805155 Rises=F Damp=F + DIIS: error= 5.10D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.192727043353 IErMin= 2 ErrMin= 5.10D-04 + ErrMax= 5.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-05 BMatP= 1.51D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.10D-03 + Coeff-Com: -0.135D+00 0.113D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.134D+00 0.113D+01 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.09D-04 MaxDP=2.68D-03 DE=-1.76D-03 OVMax= 5.00D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.192821459360 Delta-E= -0.000094416007 Rises=F Damp=F + DIIS: error= 1.42D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.192821459360 IErMin= 3 ErrMin= 1.42D-04 + ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-06 BMatP= 3.93D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 + Coeff-Com: -0.285D-01 0.141D+00 0.888D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.284D-01 0.141D+00 0.888D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=2.92D-05 MaxDP=9.14D-04 DE=-9.44D-05 OVMax= 1.30D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.192826528908 Delta-E= -0.000005069547 Rises=F Damp=F + DIIS: error= 7.74D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.192826528908 IErMin= 4 ErrMin= 7.74D-05 + ErrMax= 7.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 3.61D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D-01-0.155D+00 0.389D+00 0.753D+00 + Coeff: 0.130D-01-0.155D+00 0.389D+00 0.753D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.66D-05 MaxDP=3.06D-04 DE=-5.07D-06 OVMax= 6.86D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.192828230500 Delta-E= -0.000001701592 Rises=F Damp=F + DIIS: error= 1.39D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.192828230500 IErMin= 5 ErrMin= 1.39D-05 + ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-08 BMatP= 1.48D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.457D-02-0.434D-01 0.451D-01 0.181D+00 0.812D+00 + Coeff: 0.457D-02-0.434D-01 0.451D-01 0.181D+00 0.812D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=4.91D-06 MaxDP=1.10D-04 DE=-1.70D-06 OVMax= 2.01D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.192805804711 Delta-E= 0.000022425788 Rises=F Damp=F + DIIS: error= 2.38D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.192805804711 IErMin= 1 ErrMin= 2.38D-05 + ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-08 BMatP= 8.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=4.91D-06 MaxDP=1.10D-04 DE= 2.24D-05 OVMax= 1.03D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -167.192805858454 Delta-E= -0.000000053743 Rises=F Damp=F + DIIS: error= 5.86D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.192805858454 IErMin= 2 ErrMin= 5.86D-06 + ErrMax= 5.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-09 BMatP= 8.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D+00 0.898D+00 + Coeff: 0.102D+00 0.898D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.07D-06 MaxDP=2.24D-05 DE=-5.37D-08 OVMax= 4.48D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.192805862831 Delta-E= -0.000000004377 Rises=F Damp=F + DIIS: error= 5.76D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.192805862831 IErMin= 3 ErrMin= 5.76D-06 + ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-09 BMatP= 8.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.442D-01 0.457D+00 0.588D+00 + Coeff: -0.442D-01 0.457D+00 0.588D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=5.12D-07 MaxDP=8.63D-06 DE=-4.38D-09 OVMax= 2.17D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.192805867801 Delta-E= -0.000000004970 Rises=F Damp=F + DIIS: error= 5.42D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.192805867801 IErMin= 4 ErrMin= 5.42D-07 + ErrMax= 5.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-11 BMatP= 5.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.532D-02-0.187D-01 0.182D-01 0.101D+01 + Coeff: -0.532D-02-0.187D-01 0.182D-01 0.101D+01 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=2.91D-07 MaxDP=6.57D-06 DE=-4.97D-09 OVMax= 1.36D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -167.192805868059 Delta-E= -0.000000000257 Rises=F Damp=F + DIIS: error= 2.85D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.192805868059 IErMin= 5 ErrMin= 2.85D-07 + ErrMax= 2.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-11 BMatP= 7.42D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.900D-02-0.121D+00-0.135D+00 0.399D+00 0.848D+00 + Coeff: 0.900D-02-0.121D+00-0.135D+00 0.399D+00 0.848D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.73D-07 MaxDP=3.97D-06 DE=-2.57D-10 OVMax= 8.27D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.192805868125 Delta-E= -0.000000000066 Rises=F Damp=F + DIIS: error= 6.66D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.192805868125 IErMin= 6 ErrMin= 6.66D-08 + ErrMax= 6.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 2.63D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.206D-02-0.196D-01-0.243D-01-0.204D-01 0.164D+00 0.899D+00 + Coeff: 0.206D-02-0.196D-01-0.243D-01-0.204D-01 0.164D+00 0.899D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=3.74D-08 MaxDP=7.66D-07 DE=-6.59D-11 OVMax= 1.92D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -167.192805868126 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.78D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.192805868126 IErMin= 7 ErrMin= 1.78D-08 + ErrMax= 1.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-14 BMatP= 1.26D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.584D-03 0.844D-02 0.974D-02-0.367D-01-0.593D-01 0.539D-01 + Coeff-Com: 0.102D+01 + Coeff: -0.584D-03 0.844D-02 0.974D-02-0.367D-01-0.593D-01 0.539D-01 + Coeff: 0.102D+01 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.24D-08 MaxDP=2.52D-07 DE=-1.48D-12 OVMax= 6.43D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -167.192805868130 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 7.05D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.192805868130 IErMin= 8 ErrMin= 7.05D-09 + ErrMax= 7.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-14 BMatP= 7.92D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.266D-03 0.310D-02 0.378D-02-0.612D-02-0.241D-01-0.574D-01 + Coeff-Com: 0.227D+00 0.855D+00 + Coeff: -0.266D-03 0.310D-02 0.378D-02-0.612D-02-0.241D-01-0.574D-01 + Coeff: 0.227D+00 0.855D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=3.22D-09 MaxDP=6.39D-08 DE=-4.21D-12 OVMax= 1.57D-07 + + SCF Done: E(RwB97XD) = -167.192805868 A.U. after 13 cycles + NFock= 13 Conv=0.32D-08 -V/T= 2.0045 + KE= 1.664404876736D+02 PE=-5.593867124181D+02 EE= 1.416178800437D+02 + Leave Link 502 at Wed Nov 27 13:33:53 2024, MaxMem= 24159191040 cpu: 39.6 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3682. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:33:53 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:33:53 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:33:54 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-1.17973762D-01-6.07187919D-01 8.44130247D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.002268854 0.000658829 -0.007026219 + 2 7 -0.003448884 0.000584669 -0.004239187 + 3 7 -0.004376942 0.003607007 0.003595684 + 4 1 0.003690940 -0.004944063 0.002074070 + 5 1 0.000807197 0.002370054 0.002894373 + 6 1 0.004830759 -0.003619307 0.002007363 + 7 1 0.000829922 0.000893162 0.001174956 + 8 1 -0.000064138 0.000449648 -0.000481040 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007026219 RMS 0.003102677 + Leave Link 716 at Wed Nov 27 13:33:54 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007253818 RMS 0.003060038 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 11 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .23762D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.01505 0.02389 0.04095 0.11475 0.14792 + Eigenvalues --- 0.15881 0.20290 0.20911 0.32825 0.36915 + Eigenvalues --- 0.39793 0.43052 0.43517 0.45730 0.46319 + Eigenvalues --- 0.464871000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.76626504D-03 EMin= 1.50525268D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.04682056 RMS(Int)= 0.00343415 + Iteration 2 RMS(Cart)= 0.00276102 RMS(Int)= 0.00099003 + Iteration 3 RMS(Cart)= 0.00000647 RMS(Int)= 0.00099000 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099000 + Iteration 1 RMS(Cart)= 0.00024560 RMS(Int)= 0.00016229 + Iteration 2 RMS(Cart)= 0.00009490 RMS(Int)= 0.00018043 + Iteration 3 RMS(Cart)= 0.00003726 RMS(Int)= 0.00019576 + Iteration 4 RMS(Cart)= 0.00001499 RMS(Int)= 0.00020276 + Iteration 5 RMS(Cart)= 0.00000624 RMS(Int)= 0.00020569 + Iteration 6 RMS(Cart)= 0.00000271 RMS(Int)= 0.00020691 + Iteration 7 RMS(Cart)= 0.00000123 RMS(Int)= 0.00020742 + Iteration 8 RMS(Cart)= 0.00000058 RMS(Int)= 0.00020764 + ITry= 1 IFail=0 DXMaxC= 1.27D-01 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.75670 -0.00211 0.00000 0.01048 0.01048 2.76718 + R2 1.91903 -0.00281 0.00000 -0.00027 -0.00027 1.91875 + R3 1.91581 -0.00144 0.00000 0.00493 0.00493 1.92073 + R4 2.64731 -0.00526 0.00000 -0.00253 -0.00253 2.64477 + R5 1.91000 -0.00069 0.00000 0.00122 0.00122 1.91122 + R6 1.92659 0.00035 0.00000 0.00067 0.00067 1.92727 + R7 1.90850 0.00009 0.00000 0.00059 0.00059 1.90910 + A1 1.93395 -0.00313 0.00000 -0.03605 -0.03749 1.89646 + A2 1.90711 -0.00178 0.00000 -0.02825 -0.02973 1.87739 + A3 1.92246 -0.00254 0.00000 -0.06599 -0.06933 1.85313 + A4 2.00571 -0.00436 0.00000 -0.02196 -0.02268 1.98303 + A5 1.86284 0.00513 0.00000 0.01386 0.01220 1.87505 + A6 1.91451 -0.00558 0.00000 -0.06050 -0.06125 1.85326 + A7 1.96640 0.00041 0.00000 0.00209 0.00199 1.96839 + A8 1.89304 -0.00046 0.00000 0.00329 0.00318 1.89622 + A9 1.89706 0.00093 0.00000 0.00131 0.00111 1.89817 + D1 2.06521 -0.00725 0.00000 0.00000 0.00000 2.06521 + D2 -0.06146 -0.00110 0.00000 0.08115 0.08220 0.02073 + D3 -0.05620 -0.00089 0.00000 0.12425 0.12230 0.06610 + D4 -2.18287 0.00526 0.00000 0.20540 0.20449 -1.97838 + D5 -0.66895 -0.00086 0.00000 0.00000 0.00000 -0.66894 + D6 1.43195 0.00025 0.00000 0.00521 0.00484 1.43679 + D7 1.42947 -0.00134 0.00000 -0.04220 -0.04130 1.38817 + D8 -2.75282 -0.00024 0.00000 -0.03699 -0.03646 -2.78928 + Item Value Threshold Converged? + Maximum Force 0.005260 0.000450 NO + RMS Force 0.002376 0.000300 NO + Maximum Displacement 0.127282 0.001800 NO + RMS Displacement 0.047509 0.001200 NO + Predicted change in Energy=-9.509449D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:33:54 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.330614 0.047713 -0.151848 + 2 7 0 0.054151 0.415507 -0.454198 + 3 7 0 0.974491 -0.607630 -0.199408 + 4 1 0 -1.679426 0.665078 0.574891 + 5 1 0 -1.319240 -0.885495 0.250743 + 6 1 0 0.305391 1.179750 0.158738 + 7 1 0 0.751904 -1.138351 0.642563 + 8 1 0 0.982724 -1.238525 -0.988399 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.464330 0.000000 + 3 N 2.396924 1.399554 0.000000 + 4 H 1.015361 2.031404 3.043452 0.000000 + 5 H 1.016409 2.018849 2.353943 1.624525 0.000000 + 6 H 2.013574 1.011376 1.941827 2.092263 2.629283 + 7 H 2.524820 2.025887 1.019866 3.027920 2.122992 + 8 H 2.775925 1.970645 1.010250 3.626930 2.638019 + 6 7 8 + 6 H 0.000000 + 7 H 2.409783 0.000000 + 8 H 2.760935 1.650258 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.46D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.190250 -0.244778 -0.122294 + 2 7 0 0.019615 0.579863 -0.143700 + 3 7 0 1.196552 -0.145492 0.074088 + 4 1 0 -1.786683 0.073099 0.635453 + 5 1 0 -0.911196 -1.192738 0.115585 + 6 1 0 -0.050044 1.239887 0.619448 + 7 1 0 1.083746 -0.881073 0.771455 + 8 1 0 1.482759 -0.566329 -0.798601 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.7234583 10.1219714 8.8148292 + Leave Link 202 at Wed Nov 27 13:33:54 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.2948919358 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0019121131 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.2929798227 Hartrees. + Leave Link 301 at Wed Nov 27 13:33:54 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.10D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:33:54 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:33:55 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999972 -0.007388 -0.000546 0.001025 Ang= -0.86 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.266174342218 + Leave Link 401 at Wed Nov 27 13:33:55 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258165. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.191598519806 + DIIS: error= 2.50D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.191598519806 IErMin= 1 ErrMin= 2.50D-03 + ErrMax= 2.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-03 BMatP= 1.82D-03 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.752 Goal= None Shift= 0.000 + GapD= 0.752 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.37D-04 MaxDP=8.13D-03 OVMax= 1.78D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.193712282164 Delta-E= -0.002113762357 Rises=F Damp=F + DIIS: error= 5.74D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.193712282164 IErMin= 2 ErrMin= 5.74D-04 + ErrMax= 5.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-05 BMatP= 1.82D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.74D-03 + Coeff-Com: -0.112D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.112D+00 0.111D+01 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=1.37D-04 MaxDP=3.15D-03 DE=-2.11D-03 OVMax= 6.10D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.193826289208 Delta-E= -0.000114007044 Rises=F Damp=F + DIIS: error= 2.21D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.193826289208 IErMin= 3 ErrMin= 2.21D-04 + ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 5.68D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 + Coeff-Com: -0.557D-01 0.371D+00 0.685D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.556D-01 0.370D+00 0.686D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=3.52D-05 MaxDP=6.03D-04 DE=-1.14D-04 OVMax= 1.56D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.193839959543 Delta-E= -0.000013670336 Rises=F Damp=F + DIIS: error= 1.04D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.193839959543 IErMin= 4 ErrMin= 1.04D-04 + ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 1.44D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 + Coeff-Com: 0.321D-02-0.913D-01 0.231D+00 0.858D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.320D-02-0.912D-01 0.230D+00 0.858D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=2.68D-05 MaxDP=4.05D-04 DE=-1.37D-05 OVMax= 1.08D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -167.193843108683 Delta-E= -0.000003149140 Rises=F Damp=F + DIIS: error= 2.61D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.193843108683 IErMin= 5 ErrMin= 2.61D-05 + ErrMax= 2.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 2.37D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.654D-02-0.661D-01 0.822D-02 0.264D+00 0.787D+00 + Coeff: 0.654D-02-0.661D-01 0.822D-02 0.264D+00 0.787D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=8.94D-06 MaxDP=1.52D-04 DE=-3.15D-06 OVMax= 3.22D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.193819247741 Delta-E= 0.000023860943 Rises=F Damp=F + DIIS: error= 2.40D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.193819247741 IErMin= 1 ErrMin= 2.40D-05 + ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=8.94D-06 MaxDP=1.52D-04 DE= 2.39D-05 OVMax= 1.24D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -167.193819316332 Delta-E= -0.000000068591 Rises=F Damp=F + DIIS: error= 5.78D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.193819316332 IErMin= 2 ErrMin= 5.78D-06 + ErrMax= 5.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.106D+00 0.894D+00 + Coeff: 0.106D+00 0.894D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.25D-06 MaxDP=2.12D-05 DE=-6.86D-08 OVMax= 4.06D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.193819322699 Delta-E= -0.000000006368 Rises=F Damp=F + DIIS: error= 4.98D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.193819322699 IErMin= 3 ErrMin= 4.98D-06 + ErrMax= 4.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-09 BMatP= 1.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.431D-01 0.428D+00 0.615D+00 + Coeff: -0.431D-01 0.428D+00 0.615D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=5.94D-07 MaxDP=9.38D-06 DE=-6.37D-09 OVMax= 2.42D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.193819328099 Delta-E= -0.000000005399 Rises=F Damp=F + DIIS: error= 7.94D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.193819328099 IErMin= 4 ErrMin= 7.94D-07 + ErrMax= 7.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-11 BMatP= 6.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.820D-02 0.145D-01 0.679D-01 0.926D+00 + Coeff: -0.820D-02 0.145D-01 0.679D-01 0.926D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=2.78D-07 MaxDP=6.11D-06 DE=-5.40D-09 OVMax= 1.22D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -167.193819328343 Delta-E= -0.000000000244 Rises=F Damp=F + DIIS: error= 4.01D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.193819328343 IErMin= 5 ErrMin= 4.01D-07 + ErrMax= 4.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-11 BMatP= 9.96D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.912D-02-0.121D+00-0.147D+00 0.438D+00 0.821D+00 + Coeff: 0.912D-02-0.121D+00-0.147D+00 0.438D+00 0.821D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.83D-07 MaxDP=4.02D-06 DE=-2.44D-10 OVMax= 7.83D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.193819328422 Delta-E= -0.000000000079 Rises=F Damp=F + DIIS: error= 5.80D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.193819328422 IErMin= 6 ErrMin= 5.80D-08 + ErrMax= 5.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-13 BMatP= 4.43D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.817D-03-0.547D-02-0.830D-02-0.309D-01 0.363D-01 0.101D+01 + Coeff: 0.817D-03-0.547D-02-0.830D-02-0.309D-01 0.363D-01 0.101D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=2.68D-08 MaxDP=5.87D-07 DE=-7.91D-11 OVMax= 1.25D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -167.193819328423 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.70D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.193819328423 IErMin= 7 ErrMin= 1.70D-08 + ErrMax= 1.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-14 BMatP= 4.98D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.358D-03 0.537D-02 0.649D-02-0.282D-01-0.393D-01 0.150D+00 + Coeff-Com: 0.906D+00 + Coeff: -0.358D-03 0.537D-02 0.649D-02-0.282D-01-0.393D-01 0.150D+00 + Coeff: 0.906D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=6.59D-09 MaxDP=1.15D-07 DE=-1.28D-12 OVMax= 2.32D-07 + + SCF Done: E(RwB97XD) = -167.193819328 A.U. after 12 cycles + NFock= 12 Conv=0.66D-08 -V/T= 2.0044 + KE= 1.664651336426D+02 PE=-5.596828475364D+02 EE= 1.417309147426D+02 + Leave Link 502 at Wed Nov 27 13:33:57 2024, MaxMem= 24159191040 cpu: 36.7 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:33:57 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:33:57 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:33:58 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-8.43973570D-02-6.08353682D-01 8.99348541D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000290338 -0.000397823 -0.001882898 + 2 7 -0.000632690 0.000619890 0.001710078 + 3 7 -0.000870673 -0.001166860 -0.001294604 + 4 1 0.000286146 -0.000192415 0.000124085 + 5 1 0.000032557 0.000331812 0.000471922 + 6 1 0.000215082 -0.000021765 0.000203877 + 7 1 0.000690079 0.000857451 0.000671943 + 8 1 -0.000010838 -0.000030291 -0.000004403 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001882898 RMS 0.000750358 + Leave Link 716 at Wed Nov 27 13:33:58 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001307928 RMS 0.000428200 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 11 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .23988D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -1.01D-03 DEPred=-9.51D-04 R= 1.07D+00 + TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 1.4626D+00 8.3923D-01 + Trust test= 1.07D+00 RLast= 2.80D-01 DXMaxT set to 8.70D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.01547 0.02378 0.04125 0.11237 0.14847 + Eigenvalues --- 0.15870 0.20265 0.20890 0.32854 0.37045 + Eigenvalues --- 0.39662 0.43054 0.43413 0.45731 0.46332 + Eigenvalues --- 0.463871000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-8.19240848D-06 EMin= 1.54734840D-02 + Quartic linear search produced a step of 0.08397. + Iteration 1 RMS(Cart)= 0.00517419 RMS(Int)= 0.00010486 + Iteration 2 RMS(Cart)= 0.00004225 RMS(Int)= 0.00009458 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009458 + Iteration 1 RMS(Cart)= 0.00002416 RMS(Int)= 0.00001615 + Iteration 2 RMS(Cart)= 0.00000955 RMS(Int)= 0.00001796 + Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00001955 + Iteration 4 RMS(Cart)= 0.00000163 RMS(Int)= 0.00002031 + Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00002064 + ITry= 1 IFail=0 DXMaxC= 1.60D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.76718 -0.00078 0.00088 -0.00192 -0.00104 2.76615 + R2 1.91875 -0.00013 -0.00002 0.00076 0.00074 1.91950 + R3 1.92073 -0.00012 0.00041 0.00050 0.00091 1.92165 + R4 2.64477 0.00001 -0.00021 0.00074 0.00053 2.64530 + R5 1.91122 0.00016 0.00010 0.00035 0.00045 1.91167 + R6 1.92727 -0.00004 0.00006 0.00000 0.00006 1.92732 + R7 1.90910 0.00002 0.00005 0.00013 0.00017 1.90927 + A1 1.89646 -0.00043 -0.00315 -0.00221 -0.00549 1.89096 + A2 1.87739 -0.00008 -0.00250 -0.00053 -0.00317 1.87422 + A3 1.85313 -0.00026 -0.00582 -0.00522 -0.01137 1.84176 + A4 1.98303 0.00017 -0.00190 0.00200 0.00003 1.98306 + A5 1.87505 0.00056 0.00102 0.00065 0.00153 1.87658 + A6 1.85326 -0.00018 -0.00514 0.00232 -0.00290 1.85036 + A7 1.96839 0.00014 0.00017 -0.00091 -0.00075 1.96764 + A8 1.89622 0.00024 0.00027 -0.00028 -0.00002 1.89620 + A9 1.89817 0.00042 0.00009 -0.00101 -0.00094 1.89724 + D1 2.06521 -0.00004 0.00000 0.00000 0.00000 2.06521 + D2 0.02073 -0.00028 0.00690 -0.00443 0.00256 0.02330 + D3 0.06610 0.00052 0.01027 0.00748 0.01756 0.08366 + D4 -1.97838 0.00028 0.01717 0.00305 0.02012 -1.95826 + D5 -0.66894 -0.00131 0.00000 0.00000 0.00000 -0.66894 + D6 1.43679 -0.00052 0.00041 -0.00205 -0.00167 1.43512 + D7 1.38817 -0.00064 -0.00347 0.00341 0.00002 1.38819 + D8 -2.78928 0.00015 -0.00306 0.00137 -0.00165 -2.79093 + Item Value Threshold Converged? + Maximum Force 0.000776 0.000450 NO + RMS Force 0.000240 0.000300 YES + Maximum Displacement 0.015983 0.001800 NO + RMS Displacement 0.005174 0.001200 NO + Predicted change in Energy=-1.211423D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:33:58 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.331509 0.046195 -0.156579 + 2 7 0 0.053167 0.415865 -0.454359 + 3 7 0 0.974015 -0.607219 -0.199661 + 4 1 0 -1.677971 0.664320 0.571186 + 5 1 0 -1.315573 -0.881675 0.259201 + 6 1 0 0.304393 1.177440 0.162288 + 7 1 0 0.749159 -1.139786 0.640577 + 8 1 0 0.983701 -1.237094 -0.989569 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.463782 0.000000 + 3 N 2.396717 1.399833 0.000000 + 4 H 1.015754 2.027390 3.040403 0.000000 + 5 H 1.016892 2.016488 2.351190 1.618260 0.000000 + 6 H 2.014340 1.011614 1.940208 2.088123 2.621762 + 7 H 2.524121 2.025669 1.019896 3.024991 2.115463 + 8 H 2.775050 1.970943 1.010342 3.624339 2.640532 + 6 7 8 + 6 H 0.000000 + 7 H 2.407511 0.000000 + 8 H 2.760110 1.649805 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.88D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.189997 -0.245308 -0.124498 + 2 7 0 0.018780 0.580034 -0.142603 + 3 7 0 1.196428 -0.145207 0.073503 + 4 1 0 -1.783540 0.073680 0.635574 + 5 1 0 -0.909328 -1.189713 0.127284 + 6 1 0 -0.049307 1.236675 0.623916 + 7 1 0 1.083122 -0.882947 0.768550 + 8 1 0 1.482575 -0.564331 -0.800137 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.7305862 10.1261474 8.8207551 + Leave Link 202 at Wed Nov 27 13:33:58 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.3084366014 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0019091344 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.3065274670 Hartrees. + Leave Link 301 at Wed Nov 27 13:33:58 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.09D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:33:58 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:33:58 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000416 -0.000098 -0.000120 Ang= -0.05 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:33:58 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258165. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.193802519148 + DIIS: error= 2.91D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.193802519148 IErMin= 1 ErrMin= 2.91D-04 + ErrMax= 2.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-05 BMatP= 2.23D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.755 Goal= None Shift= 0.000 + RMSDP=5.70D-05 MaxDP=1.06D-03 OVMax= 1.93D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -167.193828170009 Delta-E= -0.000025650861 Rises=F Damp=F + DIIS: error= 5.91D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.193828170009 IErMin= 2 ErrMin= 5.91D-05 + ErrMax= 5.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-07 BMatP= 2.23D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D+00 0.112D+01 + Coeff: -0.117D+00 0.112D+01 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=1.67D-05 MaxDP=3.95D-04 DE=-2.57D-05 OVMax= 6.91D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -167.193829543550 Delta-E= -0.000001373541 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.193829543550 IErMin= 3 ErrMin= 2.28D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 6.84D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.574D-01 0.394D+00 0.664D+00 + Coeff: -0.574D-01 0.394D+00 0.664D+00 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=3.77D-06 MaxDP=6.55D-05 DE=-1.37D-06 OVMax= 1.68D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -167.193829717829 Delta-E= -0.000000174279 Rises=F Damp=F + DIIS: error= 1.09D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.193829717829 IErMin= 4 ErrMin= 1.09D-05 + ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 1.84D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.737D-02-0.121D+00 0.191D+00 0.922D+00 + Coeff: 0.737D-02-0.121D+00 0.191D+00 0.922D+00 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=3.29D-06 MaxDP=5.39D-05 DE=-1.74D-07 OVMax= 1.32D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -167.193829755460 Delta-E= -0.000000037631 Rises=F Damp=F + DIIS: error= 2.59D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.193829755460 IErMin= 5 ErrMin= 2.59D-06 + ErrMax= 2.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 2.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.693D-02-0.715D-01 0.185D-01 0.305D+00 0.741D+00 + Coeff: 0.693D-02-0.715D-01 0.185D-01 0.305D+00 0.741D+00 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=8.83D-07 MaxDP=1.72D-05 DE=-3.76D-08 OVMax= 3.12D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.193829758216 Delta-E= -0.000000002756 Rises=F Damp=F + DIIS: error= 9.08D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.193829758216 IErMin= 6 ErrMin= 9.08D-07 + ErrMax= 9.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 1.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D-02-0.900D-02-0.111D-01-0.416D-02 0.202D+00 0.821D+00 + Coeff: 0.128D-02-0.900D-02-0.111D-01-0.416D-02 0.202D+00 0.821D+00 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=3.85D-07 MaxDP=8.23D-06 DE=-2.76D-09 OVMax= 1.44D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.193829758590 Delta-E= -0.000000000374 Rises=F Damp=F + DIIS: error= 4.00D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.193829758590 IErMin= 7 ErrMin= 4.00D-07 + ErrMax= 4.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 2.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.934D-03 0.104D-01-0.513D-02-0.556D-01-0.945D-01 0.208D+00 + Coeff-Com: 0.938D+00 + Coeff: -0.934D-03 0.104D-01-0.513D-02-0.556D-01-0.945D-01 0.208D+00 + Coeff: 0.938D+00 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=1.87D-07 MaxDP=4.44D-06 DE=-3.74D-10 OVMax= 7.09D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -167.193829758652 Delta-E= -0.000000000063 Rises=F Damp=F + DIIS: error= 3.52D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.193829758652 IErMin= 8 ErrMin= 3.52D-08 + ErrMax= 3.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-13 BMatP= 2.78D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.217D-04-0.482D-03 0.984D-03 0.488D-02-0.324D-02-0.493D-01 + Coeff-Com: -0.737D-01 0.112D+01 + Coeff: 0.217D-04-0.482D-03 0.984D-03 0.488D-02-0.324D-02-0.493D-01 + Coeff: -0.737D-01 0.112D+01 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=3.07D-08 MaxDP=7.28D-07 DE=-6.27D-11 OVMax= 1.30D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.193829758654 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.10D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -167.193829758654 IErMin= 9 ErrMin= 1.10D-08 + ErrMax= 1.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-14 BMatP= 4.10D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.429D-04-0.513D-03 0.369D-03 0.304D-02 0.363D-02-0.158D-01 + Coeff-Com: -0.510D-01 0.158D+00 0.902D+00 + Coeff: 0.429D-04-0.513D-03 0.369D-03 0.304D-02 0.363D-02-0.158D-01 + Coeff: -0.510D-01 0.158D+00 0.902D+00 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=6.67D-09 MaxDP=1.37D-07 DE=-1.53D-12 OVMax= 2.55D-07 + + SCF Done: E(RwB97XD) = -167.193829759 A.U. after 9 cycles + NFock= 9 Conv=0.67D-08 -V/T= 2.0044 + KE= 1.664669160219D+02 PE=-5.597070444716D+02 EE= 1.417397712240D+02 + Leave Link 502 at Wed Nov 27 13:34:01 2024, MaxMem= 24159191040 cpu: 36.3 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:34:01 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:34:01 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:34:02 2024, MaxMem= 24159191040 cpu: 15.7 + (Enter /usr/local/g09/l716.exe) + Dipole =-8.22303807D-02-6.06665539D-01 9.04697664D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000219223 -0.000673464 -0.000479159 + 2 7 0.000265429 0.000903358 0.001776796 + 3 7 -0.000989404 -0.001317672 -0.001611901 + 4 1 -0.000156108 0.000305495 -0.000398791 + 5 1 -0.000031612 -0.000035983 -0.000017811 + 6 1 -0.000017296 -0.000011067 0.000014440 + 7 1 0.000715845 0.000829678 0.000709624 + 8 1 -0.000006076 -0.000000347 0.000006802 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001776796 RMS 0.000709241 + Leave Link 716 at Wed Nov 27 13:34:02 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001346628 RMS 0.000394286 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 11 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .31759D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -1.04D-05 DEPred=-1.21D-05 R= 8.61D-01 + TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 1.4626D+00 9.0496D-02 + Trust test= 8.61D-01 RLast= 3.02D-02 DXMaxT set to 8.70D-01 + ITU= 1 1 0 + Eigenvalues --- 0.01752 0.02595 0.04144 0.11137 0.14827 + Eigenvalues --- 0.15837 0.20178 0.20875 0.32832 0.36379 + Eigenvalues --- 0.39555 0.43052 0.43217 0.45735 0.46287 + Eigenvalues --- 0.463581000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-1.78002586D-07. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 1.04D-05 SmlDif= 1.00D-05 + RMS Error= 0.9633252747D-04 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 0.94540 0.05460 + Iteration 1 RMS(Cart)= 0.00043145 RMS(Int)= 0.00000071 + Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000064 + Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000014 + ITry= 1 IFail=0 DXMaxC= 1.22D-03 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.76615 -0.00011 0.00006 -0.00054 -0.00048 2.76566 + R2 1.91950 -0.00005 -0.00004 -0.00013 -0.00017 1.91933 + R3 1.92165 0.00002 -0.00005 0.00002 -0.00003 1.92162 + R4 2.64530 0.00001 -0.00003 0.00019 0.00016 2.64546 + R5 1.91167 0.00000 -0.00002 0.00003 0.00001 1.91168 + R6 1.92732 -0.00001 0.00000 0.00000 0.00000 1.92732 + R7 1.90927 -0.00001 -0.00001 0.00000 -0.00001 1.90926 + A1 1.89096 0.00009 0.00030 0.00016 0.00047 1.89143 + A2 1.87422 0.00014 0.00017 0.00050 0.00067 1.87489 + A3 1.84176 0.00020 0.00062 0.00010 0.00072 1.84248 + A4 1.98306 0.00017 0.00000 -0.00008 -0.00008 1.98298 + A5 1.87658 0.00043 -0.00008 -0.00011 -0.00020 1.87638 + A6 1.85036 0.00014 0.00016 -0.00033 -0.00017 1.85020 + A7 1.96764 0.00021 0.00004 -0.00020 -0.00016 1.96748 + A8 1.89620 0.00023 0.00000 -0.00008 -0.00008 1.89612 + A9 1.89724 0.00042 0.00005 -0.00010 -0.00005 1.89719 + D1 2.06521 0.00067 0.00000 0.00000 0.00000 2.06521 + D2 0.02330 0.00012 -0.00014 0.00052 0.00038 0.02368 + D3 0.08366 0.00033 -0.00096 -0.00044 -0.00140 0.08226 + D4 -1.95826 -0.00022 -0.00110 0.00008 -0.00102 -1.95928 + D5 -0.66894 -0.00135 0.00000 0.00000 0.00000 -0.66894 + D6 1.43512 -0.00053 0.00009 -0.00031 -0.00022 1.43490 + D7 1.38819 -0.00064 0.00000 -0.00039 -0.00039 1.38780 + D8 -2.79093 0.00018 0.00009 -0.00070 -0.00061 -2.79155 + Item Value Threshold Converged? + Maximum Force 0.000110 0.000450 YES + RMS Force 0.000032 0.000300 YES + Maximum Displacement 0.001220 0.001800 YES + RMS Displacement 0.000432 0.001200 YES + Predicted change in Energy=-1.089673D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4638 -DE/DX = -0.0001 ! + ! R2 R(1,4) 1.0158 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0169 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.3998 -DE/DX = 0.0 ! + ! R5 R(2,6) 1.0116 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0199 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0103 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 108.3443 -DE/DX = 0.0001 ! + ! A2 A(2,1,5) 107.3849 -DE/DX = 0.0001 ! + ! A3 A(4,1,5) 105.5252 -DE/DX = 0.0002 ! + ! A4 A(1,2,3) 113.6212 -DE/DX = 0.0002 ! + ! A5 A(1,2,6) 107.52 -DE/DX = 0.0004 ! + ! A6 A(3,2,6) 106.018 -DE/DX = 0.0001 ! + ! A7 A(2,3,7) 112.7372 -DE/DX = 0.0002 ! + ! A8 A(2,3,8) 108.6444 -DE/DX = 0.0002 ! + ! A9 A(7,3,8) 108.7038 -DE/DX = 0.0004 ! + ! D1 D(4,1,2,3) 118.3278 -DE/DX = 0.0007 ! + ! D2 D(4,1,2,6) 1.3348 -DE/DX = 0.0001 ! + ! D3 D(5,1,2,3) 4.7932 -DE/DX = 0.0003 ! + ! D4 D(5,1,2,6) -112.1998 -DE/DX = -0.0002 ! + ! D5 D(1,2,3,7) -38.3277 -DE/DX = -0.0013 ! + ! D6 D(1,2,3,8) 82.2262 -DE/DX = -0.0005 ! + ! D7 D(6,2,3,7) 79.5374 -DE/DX = -0.0006 ! + ! D8 D(6,2,3,8) -159.9087 -DE/DX = 0.0002 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02602162 RMS(Int)= 0.01919582 + Iteration 2 RMS(Cart)= 0.00071195 RMS(Int)= 0.01918057 + Iteration 3 RMS(Cart)= 0.00001777 RMS(Int)= 0.01918056 + Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.01918056 + Iteration 1 RMS(Cart)= 0.01158519 RMS(Int)= 0.00895774 + Iteration 2 RMS(Cart)= 0.00539429 RMS(Int)= 0.00999355 + Iteration 3 RMS(Cart)= 0.00260708 RMS(Int)= 0.01111541 + Iteration 4 RMS(Cart)= 0.00129468 RMS(Int)= 0.01177603 + Iteration 5 RMS(Cart)= 0.00065403 RMS(Int)= 0.01212868 + Iteration 6 RMS(Cart)= 0.00033371 RMS(Int)= 0.01231197 + Iteration 7 RMS(Cart)= 0.00017124 RMS(Int)= 0.01240644 + Iteration 8 RMS(Cart)= 0.00008814 RMS(Int)= 0.01245502 + Iteration 9 RMS(Cart)= 0.00004545 RMS(Int)= 0.01247999 + Iteration 10 RMS(Cart)= 0.00002346 RMS(Int)= 0.01249285 + Iteration 11 RMS(Cart)= 0.00001212 RMS(Int)= 0.01249947 + Iteration 12 RMS(Cart)= 0.00000626 RMS(Int)= 0.01250288 + Iteration 13 RMS(Cart)= 0.00000323 RMS(Int)= 0.01250464 + Iteration 14 RMS(Cart)= 0.00000167 RMS(Int)= 0.01250555 + Iteration 15 RMS(Cart)= 0.00000086 RMS(Int)= 0.01250601 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:34:02 2024, MaxMem= 24159191040 cpu: 1.7 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.321066 0.036129 -0.133733 + 2 7 0 0.064292 0.406774 -0.425822 + 3 7 0 0.993479 -0.617258 -0.207110 + 4 1 0 -1.725712 0.706234 0.514147 + 5 1 0 -1.329277 -0.881614 0.304227 + 6 1 0 0.291324 1.189735 0.173272 + 7 1 0 0.775439 -1.173344 0.619626 + 8 1 0 0.990904 -1.228609 -1.011524 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.463527 0.000000 + 3 N 2.406121 1.399952 0.000000 + 4 H 1.016133 2.043852 3.108994 0.000000 + 5 H 1.016921 2.033458 2.393020 1.649997 0.000000 + 6 H 2.006206 1.011675 1.975585 2.102000 2.633247 + 7 H 2.534898 2.023725 1.019934 3.130447 2.148118 + 8 H 2.777640 1.968790 1.010366 3.667600 2.689767 + 6 7 8 + 6 H 0.000000 + 7 H 2.453109 0.000000 + 8 H 2.782363 1.646247 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.84D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.187722 -0.254068 -0.119799 + 2 7 0 0.020101 0.572282 -0.134672 + 3 7 0 1.208014 -0.139160 0.071675 + 4 1 0 -1.852834 0.123306 0.549336 + 5 1 0 -0.936817 -1.195781 0.170637 + 6 1 0 -0.084196 1.258020 0.601787 + 7 1 0 1.104099 -0.882022 0.762777 + 8 1 0 1.486997 -0.556903 -0.804966 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.3345602 10.0201256 8.7205365 + Leave Link 202 at Wed Nov 27 13:34:02 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.1220339134 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018986807 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.1201352327 Hartrees. + Leave Link 301 at Wed Nov 27 13:34:02 2024, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3681. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.19D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:34:02 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:34:02 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999980 0.005893 0.001722 -0.001410 Ang= 0.72 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.266476307109 + Leave Link 401 at Wed Nov 27 13:34:02 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258109. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.191508241277 + DIIS: error= 3.04D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.191508241277 IErMin= 1 ErrMin= 3.04D-03 + ErrMax= 3.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 1.51D-03 + IDIUse=3 WtCom= 9.70D-01 WtEn= 3.04D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.757 Goal= None Shift= 0.000 + GapD= 0.757 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.30D-04 MaxDP=6.61D-03 OVMax= 1.38D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.193270349592 Delta-E= -0.001762108315 Rises=F Damp=F + DIIS: error= 4.82D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.193270349592 IErMin= 2 ErrMin= 4.82D-04 + ErrMax= 4.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-05 BMatP= 1.51D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.82D-03 + Coeff-Com: -0.137D+00 0.114D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.136D+00 0.114D+01 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=1.07D-04 MaxDP=2.61D-03 DE=-1.76D-03 OVMax= 4.97D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.193365286034 Delta-E= -0.000094936442 Rises=F Damp=F + DIIS: error= 1.27D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.193365286034 IErMin= 3 ErrMin= 1.27D-04 + ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 3.87D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 + Coeff-Com: -0.871D-02-0.253D-01 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.870D-02-0.253D-01 0.103D+01 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=3.18D-05 MaxDP=6.85D-04 DE=-9.49D-05 OVMax= 1.42D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.193369799675 Delta-E= -0.000004513641 Rises=F Damp=F + DIIS: error= 6.27D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.193369799675 IErMin= 4 ErrMin= 6.27D-05 + ErrMax= 6.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 2.22D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.125D-01-0.148D+00 0.462D+00 0.674D+00 + Coeff: 0.125D-01-0.148D+00 0.462D+00 0.674D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=1.18D-05 MaxDP=2.20D-04 DE=-4.51D-06 OVMax= 4.64D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.193370921029 Delta-E= -0.000001121353 Rises=F Damp=F + DIIS: error= 1.35D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.193370921029 IErMin= 5 ErrMin= 1.35D-05 + ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-08 BMatP= 1.08D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.387D-02-0.350D-01 0.358D-01 0.168D+00 0.827D+00 + Coeff: 0.387D-02-0.350D-01 0.358D-01 0.168D+00 0.827D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=4.67D-06 MaxDP=1.13D-04 DE=-1.12D-06 OVMax= 2.00D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.193345078523 Delta-E= 0.000025842506 Rises=F Damp=F + DIIS: error= 2.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.193345078523 IErMin= 1 ErrMin= 2.58D-05 + ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=4.67D-06 MaxDP=1.13D-04 DE= 2.58D-05 OVMax= 8.93D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.193345139978 Delta-E= -0.000000061455 Rises=F Damp=F + DIIS: error= 4.97D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.193345139978 IErMin= 2 ErrMin= 4.97D-06 + ErrMax= 4.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-09 BMatP= 1.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.793D-02 0.992D+00 + Coeff: 0.793D-02 0.992D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=9.86D-07 MaxDP=2.15D-05 DE=-6.15D-08 OVMax= 4.50D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.193345142454 Delta-E= -0.000000002475 Rises=F Damp=F + DIIS: error= 4.42D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.193345142454 IErMin= 3 ErrMin= 4.42D-06 + ErrMax= 4.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-09 BMatP= 4.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.406D-01 0.502D+00 0.538D+00 + Coeff: -0.406D-01 0.502D+00 0.538D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=3.59D-07 MaxDP=7.82D-06 DE=-2.48D-09 OVMax= 1.56D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.193345145606 Delta-E= -0.000000003152 Rises=F Damp=F + DIIS: error= 4.89D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.193345145606 IErMin= 4 ErrMin= 4.89D-07 + ErrMax= 4.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-11 BMatP= 3.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.173D-02-0.866D-01-0.339D-01 0.112D+01 + Coeff: 0.173D-02-0.866D-01-0.339D-01 0.112D+01 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=2.80D-07 MaxDP=6.74D-06 DE=-3.15D-09 OVMax= 1.37D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -167.193345145823 Delta-E= -0.000000000217 Rises=F Damp=F + DIIS: error= 2.15D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.193345145823 IErMin= 5 ErrMin= 2.15D-07 + ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 5.30D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.706D-02-0.108D+00-0.951D-01 0.384D+00 0.812D+00 + Coeff: 0.706D-02-0.108D+00-0.951D-01 0.384D+00 0.812D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=1.14D-07 MaxDP=2.71D-06 DE=-2.17D-10 OVMax= 5.61D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.193345145861 Delta-E= -0.000000000038 Rises=F Damp=F + DIIS: error= 8.40D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.193345145861 IErMin= 6 ErrMin= 8.40D-08 + ErrMax= 8.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 1.49D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.179D-02-0.195D-01-0.228D-01-0.354D-01 0.232D+00 0.844D+00 + Coeff: 0.179D-02-0.195D-01-0.228D-01-0.354D-01 0.232D+00 0.844D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=3.56D-08 MaxDP=7.72D-07 DE=-3.77D-11 OVMax= 1.84D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -167.193345145865 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.46D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.193345145865 IErMin= 7 ErrMin= 1.46D-08 + ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-14 BMatP= 1.49D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.434D-03 0.740D-02 0.619D-02-0.361D-01-0.547D-01 0.597D-01 + Coeff-Com: 0.102D+01 + Coeff: -0.434D-03 0.740D-02 0.619D-02-0.361D-01-0.547D-01 0.597D-01 + Coeff: 0.102D+01 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=1.14D-08 MaxDP=2.37D-07 DE=-3.81D-12 OVMax= 6.00D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -167.193345145864 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.64D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -167.193345145865 IErMin= 8 ErrMin= 6.64D-09 + ErrMax= 6.64D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-14 BMatP= 7.07D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.185D-03 0.241D-02 0.262D-02-0.248D-02-0.262D-01-0.569D-01 + Coeff-Com: 0.198D+00 0.882D+00 + Coeff: -0.185D-03 0.241D-02 0.262D-02-0.248D-02-0.262D-01-0.569D-01 + Coeff: 0.198D+00 0.882D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=2.97D-09 MaxDP=5.75D-08 DE= 3.69D-13 OVMax= 1.42D-07 + + SCF Done: E(RwB97XD) = -167.193345146 A.U. after 13 cycles + NFock= 13 Conv=0.30D-08 -V/T= 2.0045 + KE= 1.664377429062D+02 PE=-5.593380204206D+02 EE= 1.415867971358D+02 + Leave Link 502 at Wed Nov 27 13:34:05 2024, MaxMem= 24159191040 cpu: 39.6 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3681. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:34:05 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:34:05 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:34:06 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-1.41593528D-01-5.59440960D-01 8.72811670D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000248498 -0.003330522 -0.006057774 + 2 7 -0.003875832 0.002987491 -0.000918903 + 3 7 -0.005169148 0.002486349 0.001074461 + 4 1 0.002830455 -0.002621109 0.000159751 + 5 1 0.000684670 0.002866150 0.002940723 + 6 1 0.004939552 -0.003864839 0.001966605 + 7 1 0.000934657 0.001004919 0.001315013 + 8 1 -0.000095856 0.000471561 -0.000479875 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006057774 RMS 0.002785496 + Leave Link 716 at Wed Nov 27 13:34:06 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005474766 RMS 0.002720348 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 12 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .25426D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.01729 0.02556 0.04144 0.11248 0.14824 + Eigenvalues --- 0.15857 0.20175 0.20879 0.32856 0.36415 + Eigenvalues --- 0.39552 0.43052 0.43216 0.45736 0.46282 + Eigenvalues --- 0.463561000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.82824144D-03 EMin= 1.72856328D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.04381957 RMS(Int)= 0.00273895 + Iteration 2 RMS(Cart)= 0.00220367 RMS(Int)= 0.00080717 + Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00080717 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080717 + Iteration 1 RMS(Cart)= 0.00020015 RMS(Int)= 0.00013280 + Iteration 2 RMS(Cart)= 0.00007724 RMS(Int)= 0.00014766 + Iteration 3 RMS(Cart)= 0.00003004 RMS(Int)= 0.00016015 + Iteration 4 RMS(Cart)= 0.00001183 RMS(Int)= 0.00016577 + Iteration 5 RMS(Cart)= 0.00000475 RMS(Int)= 0.00016807 + Iteration 6 RMS(Cart)= 0.00000196 RMS(Int)= 0.00016900 + Iteration 7 RMS(Cart)= 0.00000084 RMS(Int)= 0.00016937 + ITry= 1 IFail=0 DXMaxC= 1.11D-01 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.76567 -0.00290 0.00000 0.00173 0.00173 2.76740 + R2 1.92021 -0.00275 0.00000 -0.00139 -0.00139 1.91883 + R3 1.92170 -0.00133 0.00000 0.00482 0.00482 1.92652 + R4 2.64553 -0.00547 0.00000 -0.00265 -0.00265 2.64288 + R5 1.91179 -0.00072 0.00000 0.00118 0.00118 1.91297 + R6 1.92740 0.00032 0.00000 0.00057 0.00057 1.92797 + R7 1.90931 0.00010 0.00000 0.00057 0.00057 1.90989 + A1 1.91473 -0.00291 0.00000 -0.03528 -0.03635 1.87837 + A2 1.89880 -0.00150 0.00000 -0.02463 -0.02571 1.87309 + A3 1.89372 -0.00158 0.00000 -0.06399 -0.06664 1.82708 + A4 1.99528 -0.00458 0.00000 -0.02247 -0.02307 1.97221 + A5 1.86527 0.00522 0.00000 0.01601 0.01450 1.87977 + A6 1.90143 -0.00437 0.00000 -0.05820 -0.05876 1.84267 + A7 1.96444 0.00044 0.00000 0.00054 0.00044 1.96489 + A8 1.89286 -0.00049 0.00000 0.00267 0.00257 1.89543 + A9 1.89115 0.00102 0.00000 0.00100 0.00081 1.89197 + D1 2.20483 -0.00391 0.00000 0.00000 0.00000 2.20484 + D2 0.09959 0.00076 0.00000 0.07601 0.07694 0.17654 + D3 0.13572 0.00059 0.00000 0.11266 0.11105 0.24677 + D4 -1.96952 0.00525 0.00000 0.18867 0.18799 -1.78153 + D5 -0.66895 -0.00154 0.00000 0.00000 0.00000 -0.66894 + D6 1.42321 -0.00033 0.00000 0.00338 0.00302 1.42623 + D7 1.41609 -0.00098 0.00000 -0.03569 -0.03482 1.38127 + D8 -2.77494 0.00024 0.00000 -0.03231 -0.03180 -2.80674 + Item Value Threshold Converged? + Maximum Force 0.005475 0.000450 NO + RMS Force 0.002543 0.000300 NO + Maximum Displacement 0.110857 0.001800 NO + RMS Displacement 0.043761 0.001200 NO + Predicted change in Energy=-9.685441D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:34:06 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.325378 0.018224 -0.164113 + 2 7 0 0.056038 0.417702 -0.441066 + 3 7 0 0.978149 -0.608319 -0.210988 + 4 1 0 -1.716949 0.694704 0.484023 + 5 1 0 -1.289319 -0.853720 0.362890 + 6 1 0 0.300077 1.153539 0.209888 + 7 1 0 0.745524 -1.167202 0.610241 + 8 1 0 0.991240 -1.216880 -1.017791 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.464443 0.000000 + 3 N 2.387675 1.398551 0.000000 + 4 H 1.015399 2.018911 3.073185 0.000000 + 5 H 1.019470 2.018128 2.351801 1.610950 0.000000 + 6 H 2.017652 1.012301 1.934182 2.086641 2.564893 + 7 H 2.508684 2.023007 1.020236 3.089726 2.073654 + 8 H 2.760609 1.969536 1.010668 3.639215 2.690560 + 6 7 8 + 6 H 0.000000 + 7 H 2.396778 0.000000 + 8 H 2.757497 1.647220 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.15D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.180533 -0.258004 -0.134239 + 2 7 0 0.017899 0.583626 -0.130690 + 3 7 0 1.195833 -0.143714 0.067785 + 4 1 0 -1.827672 0.125708 0.547677 + 5 1 0 -0.914590 -1.166388 0.244484 + 6 1 0 -0.049831 1.212346 0.659802 + 7 1 0 1.080419 -0.899552 0.743263 + 8 1 0 1.479277 -0.545471 -0.815221 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.7637913 10.1707139 8.8420144 + Leave Link 202 at Wed Nov 27 13:34:06 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.3659146220 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018816631 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.3640329589 Hartrees. + Leave Link 301 at Wed Nov 27 13:34:06 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.07D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:34:06 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:34:06 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999983 -0.005772 -0.000611 0.001012 Ang= -0.68 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.266511190403 + Leave Link 401 at Wed Nov 27 13:34:06 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258123. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.192577844462 + DIIS: error= 2.57D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.192577844462 IErMin= 1 ErrMin= 2.57D-03 + ErrMax= 2.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 1.48D-03 + IDIUse=3 WtCom= 9.74D-01 WtEn= 2.57D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.755 Goal= None Shift= 0.000 + GapD= 0.755 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.26D-04 MaxDP=7.32D-03 OVMax= 1.57D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.194273346192 Delta-E= -0.001695501730 Rises=F Damp=F + DIIS: error= 5.47D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.194273346192 IErMin= 2 ErrMin= 5.47D-04 + ErrMax= 5.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-05 BMatP= 1.48D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.47D-03 + Coeff-Com: -0.117D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.116D+00 0.112D+01 + Gap= 0.391 Goal= None Shift= 0.000 + RMSDP=1.24D-04 MaxDP=2.78D-03 DE=-1.70D-03 OVMax= 5.26D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.194363569577 Delta-E= -0.000090223385 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.194363569577 IErMin= 3 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-06 BMatP= 4.29D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: -0.491D-01 0.319D+00 0.731D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.490D-01 0.318D+00 0.731D+00 + Gap= 0.390 Goal= None Shift= 0.000 + RMSDP=2.90D-05 MaxDP=4.54D-04 DE=-9.02D-05 OVMax= 1.34D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.194371818911 Delta-E= -0.000008249334 Rises=F Damp=F + DIIS: error= 7.65D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.194371818911 IErMin= 4 ErrMin= 7.65D-05 + ErrMax= 7.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 8.21D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.378D-02-0.940D-01 0.276D+00 0.814D+00 + Coeff: 0.378D-02-0.940D-01 0.276D+00 0.814D+00 + Gap= 0.390 Goal= None Shift= 0.000 + RMSDP=2.14D-05 MaxDP=3.31D-04 DE=-8.25D-06 OVMax= 8.70D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.194374108963 Delta-E= -0.000002290052 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.194374108963 IErMin= 5 ErrMin= 2.23D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.88D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.640D-02-0.642D-01 0.154D-01 0.253D+00 0.790D+00 + Coeff: 0.640D-02-0.642D-01 0.154D-01 0.253D+00 0.790D+00 + Gap= 0.390 Goal= None Shift= 0.000 + RMSDP=7.42D-06 MaxDP=1.31D-04 DE=-2.29D-06 OVMax= 2.71D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.194350940516 Delta-E= 0.000023168446 Rises=F Damp=F + DIIS: error= 2.61D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.194350940516 IErMin= 1 ErrMin= 2.61D-05 + ErrMax= 2.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 1.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.390 Goal= None Shift= 0.000 + RMSDP=7.42D-06 MaxDP=1.31D-04 DE= 2.32D-05 OVMax= 1.03D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -167.194351008577 Delta-E= -0.000000068061 Rises=F Damp=F + DIIS: error= 4.84D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.194351008577 IErMin= 2 ErrMin= 4.84D-06 + ErrMax= 4.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-09 BMatP= 1.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.357D-01 0.964D+00 + Coeff: 0.357D-01 0.964D+00 + Gap= 0.390 Goal= None Shift= 0.000 + RMSDP=1.08D-06 MaxDP=1.88D-05 DE=-6.81D-08 OVMax= 3.54D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.194351011949 Delta-E= -0.000000003371 Rises=F Damp=F + DIIS: error= 4.52D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.194351011949 IErMin= 3 ErrMin= 4.52D-06 + ErrMax= 4.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-09 BMatP= 6.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.392D-01 0.466D+00 0.573D+00 + Coeff: -0.392D-01 0.466D+00 0.573D+00 + Gap= 0.390 Goal= None Shift= 0.000 + RMSDP=4.38D-07 MaxDP=7.55D-06 DE=-3.37D-09 OVMax= 1.86D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.194351015826 Delta-E= -0.000000003877 Rises=F Damp=F + DIIS: error= 6.73D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.194351015826 IErMin= 4 ErrMin= 6.73D-07 + ErrMax= 6.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-11 BMatP= 4.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.338D-02-0.179D-01 0.314D-01 0.990D+00 + Coeff: -0.338D-02-0.179D-01 0.314D-01 0.990D+00 + Gap= 0.390 Goal= None Shift= 0.000 + RMSDP=2.36D-07 MaxDP=5.31D-06 DE=-3.88D-09 OVMax= 1.06D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -167.194351015994 Delta-E= -0.000000000168 Rises=F Damp=F + DIIS: error= 3.33D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.194351015994 IErMin= 5 ErrMin= 3.33D-07 + ErrMax= 3.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-11 BMatP= 6.47D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.719D-02-0.112D+00-0.109D+00 0.474D+00 0.740D+00 + Coeff: 0.719D-02-0.112D+00-0.109D+00 0.474D+00 0.740D+00 + Gap= 0.390 Goal= None Shift= 0.000 + RMSDP=1.21D-07 MaxDP=2.61D-06 DE=-1.68D-10 OVMax= 5.25D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.194351016044 Delta-E= -0.000000000050 Rises=F Damp=F + DIIS: error= 5.80D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.194351016044 IErMin= 6 ErrMin= 5.80D-08 + ErrMax= 5.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-13 BMatP= 3.03D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.870D-03-0.706D-02-0.988D-02-0.583D-01 0.547D-01 0.102D+01 + Coeff: 0.870D-03-0.706D-02-0.988D-02-0.583D-01 0.547D-01 0.102D+01 + Gap= 0.390 Goal= None Shift= 0.000 + RMSDP=3.34D-08 MaxDP=7.15D-07 DE=-5.00D-11 OVMax= 1.52D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -167.194351016044 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.03D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.194351016044 IErMin= 7 ErrMin= 1.03D-08 + ErrMax= 1.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-14 BMatP= 6.52D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.299D-03 0.502D-02 0.483D-02-0.278D-01-0.318D-01 0.829D-01 + Coeff-Com: 0.967D+00 + Coeff: -0.299D-03 0.502D-02 0.483D-02-0.278D-01-0.318D-01 0.829D-01 + Coeff: 0.967D+00 + Gap= 0.390 Goal= None Shift= 0.000 + RMSDP=5.04D-09 MaxDP=8.81D-08 DE=-7.96D-13 OVMax= 2.17D-07 + + SCF Done: E(RwB97XD) = -167.194351016 A.U. after 12 cycles + NFock= 12 Conv=0.50D-08 -V/T= 2.0044 + KE= 1.664684572282D+02 PE=-5.598139466287D+02 EE= 1.417871054256D+02 + Leave Link 502 at Wed Nov 27 13:34:09 2024, MaxMem= 24159191040 cpu: 36.6 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:34:09 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:34:09 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:34:10 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-1.22132614D-01-5.54420761D-01 9.16359433D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001460236 -0.002911951 0.000282640 + 2 7 -0.000329646 0.002119211 0.004137513 + 3 7 -0.000873368 -0.002135423 -0.003676716 + 4 1 -0.001244252 0.001861130 -0.002047364 + 5 1 0.000034713 0.000318135 0.000315675 + 6 1 0.000188483 -0.000063263 0.000201097 + 7 1 0.000776964 0.000873446 0.000780297 + 8 1 -0.000013131 -0.000061284 0.000006858 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004137513 RMS 0.001616536 + Leave Link 716 at Wed Nov 27 13:34:10 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003262426 RMS 0.001005194 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 12 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .20322D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -1.01D-03 DEPred=-9.69D-04 R= 1.04D+00 + TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 1.4626D+00 7.7355D-01 + Trust test= 1.04D+00 RLast= 2.58D-01 DXMaxT set to 8.70D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.01763 0.02567 0.04153 0.10996 0.14869 + Eigenvalues --- 0.15828 0.20223 0.20891 0.32913 0.36368 + Eigenvalues --- 0.39748 0.43069 0.43396 0.45739 0.46266 + Eigenvalues --- 0.464151000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-6.64398148D-06 EMin= 1.76278370D-02 + Quartic linear search produced a step of 0.05455. + Iteration 1 RMS(Cart)= 0.00343829 RMS(Int)= 0.00004992 + Iteration 2 RMS(Cart)= 0.00001775 RMS(Int)= 0.00004620 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004620 + Iteration 1 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000796 + Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000886 + Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000962 + Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000997 + ITry= 1 IFail=0 DXMaxC= 9.58D-03 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.76740 -0.00031 0.00009 -0.00101 -0.00091 2.76649 + R2 1.91883 0.00041 -0.00008 0.00164 0.00156 1.92039 + R3 1.92652 -0.00011 0.00026 0.00023 0.00050 1.92701 + R4 2.64288 0.00042 -0.00014 0.00215 0.00201 2.64489 + R5 1.91297 0.00013 0.00006 0.00034 0.00040 1.91337 + R6 1.92797 -0.00003 0.00003 0.00001 0.00004 1.92801 + R7 1.90989 0.00003 0.00003 0.00017 0.00020 1.91008 + A1 1.87837 0.00069 -0.00198 0.00106 -0.00098 1.87739 + A2 1.87309 0.00032 -0.00140 -0.00091 -0.00237 1.87072 + A3 1.82708 0.00093 -0.00364 -0.00433 -0.00812 1.81896 + A4 1.97221 0.00077 -0.00126 0.00183 0.00054 1.97274 + A5 1.87977 0.00044 0.00079 0.00014 0.00085 1.88061 + A6 1.84267 0.00092 -0.00321 -0.00022 -0.00346 1.83921 + A7 1.96489 0.00023 0.00002 -0.00092 -0.00090 1.96399 + A8 1.89543 0.00028 0.00014 -0.00062 -0.00049 1.89494 + A9 1.89197 0.00042 0.00004 -0.00123 -0.00120 1.89077 + D1 2.20484 0.00326 0.00000 0.00000 0.00000 2.20484 + D2 0.17654 0.00142 0.00420 -0.00085 0.00340 0.17993 + D3 0.24677 0.00172 0.00606 0.00491 0.01087 0.25764 + D4 -1.78153 -0.00012 0.01025 0.00405 0.01427 -1.76727 + D5 -0.66894 -0.00184 0.00000 0.00000 0.00000 -0.66894 + D6 1.42623 -0.00097 0.00016 -0.00254 -0.00240 1.42383 + D7 1.38127 -0.00032 -0.00190 0.00101 -0.00084 1.38043 + D8 -2.80674 0.00055 -0.00173 -0.00153 -0.00324 -2.80998 + Item Value Threshold Converged? + Maximum Force 0.000424 0.000450 YES + RMS Force 0.000203 0.000300 YES + Maximum Displacement 0.009582 0.001800 NO + RMS Displacement 0.003438 0.001200 NO + Predicted change in Energy=-6.352228D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:34:10 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.325854 0.017475 -0.167052 + 2 7 0 0.055259 0.417979 -0.441470 + 3 7 0 0.978906 -0.608126 -0.211458 + 4 1 0 -1.718177 0.693939 0.481943 + 5 1 0 -1.287403 -0.849783 0.367960 + 6 1 0 0.299869 1.151070 0.212691 + 7 1 0 0.745129 -1.167858 0.608894 + 8 1 0 0.991654 -1.216649 -1.018425 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.463961 0.000000 + 3 N 2.388570 1.399615 0.000000 + 4 H 1.016226 2.018396 3.074156 0.000000 + 5 H 1.019732 2.016219 2.351654 1.606747 0.000000 + 6 H 2.017974 1.012514 1.932813 2.086618 2.558702 + 7 H 2.509198 2.023380 1.020260 3.090353 2.071329 + 8 H 2.760207 1.970209 1.010772 3.639318 2.692723 + 6 7 8 + 6 H 0.000000 + 7 H 2.394298 0.000000 + 8 H 2.756866 1.646610 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.12D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.180579 -0.258265 -0.135526 + 2 7 0 0.017044 0.583668 -0.130204 + 3 7 0 1.196579 -0.143359 0.067405 + 4 1 0 -1.827950 0.124970 0.547669 + 5 1 0 -0.914376 -1.163236 0.251794 + 6 1 0 -0.048913 1.209247 0.663197 + 7 1 0 1.080927 -0.900246 0.741702 + 8 1 0 1.478997 -0.545042 -0.816083 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.7794803 10.1632410 8.8398728 + Leave Link 202 at Wed Nov 27 13:34:10 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.3521924646 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018811241 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.3503113406 Hartrees. + Leave Link 301 at Wed Nov 27 13:34:10 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.06D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:34:10 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:34:10 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000234 -0.000077 -0.000106 Ang= -0.03 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:34:10 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258109. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.194344364000 + DIIS: error= 2.06D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.194344364000 IErMin= 1 ErrMin= 2.06D-04 + ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 1.00D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.758 Goal= None Shift= 0.000 + RMSDP=3.87D-05 MaxDP=6.53D-04 OVMax= 1.22D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -167.194355719723 Delta-E= -0.000011355723 Rises=F Damp=F + DIIS: error= 4.04D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.194355719723 IErMin= 2 ErrMin= 4.04D-05 + ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-07 BMatP= 1.00D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D+00 0.111D+01 + Coeff: -0.108D+00 0.111D+01 + Gap= 0.391 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=2.34D-04 DE=-1.14D-05 OVMax= 4.08D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -167.194356302782 Delta-E= -0.000000583060 Rises=F Damp=F + DIIS: error= 1.94D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.194356302782 IErMin= 3 ErrMin= 1.94D-05 + ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-08 BMatP= 3.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.572D-01 0.398D+00 0.660D+00 + Coeff: -0.572D-01 0.398D+00 0.660D+00 + Gap= 0.391 Goal= None Shift= 0.000 + RMSDP=2.46D-06 MaxDP=4.27D-05 DE=-5.83D-07 OVMax= 1.09D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -167.194356389871 Delta-E= -0.000000087088 Rises=F Damp=F + DIIS: error= 5.69D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.194356389871 IErMin= 4 ErrMin= 5.69D-06 + ErrMax= 5.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-09 BMatP= 9.35D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.696D-02-0.113D+00 0.147D+00 0.959D+00 + Coeff: 0.696D-02-0.113D+00 0.147D+00 0.959D+00 + Gap= 0.391 Goal= None Shift= 0.000 + RMSDP=2.03D-06 MaxDP=3.27D-05 DE=-8.71D-08 OVMax= 7.80D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.194356404137 Delta-E= -0.000000014266 Rises=F Damp=F + DIIS: error= 1.58D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.194356404137 IErMin= 5 ErrMin= 1.58D-06 + ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-10 BMatP= 9.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.587D-02-0.626D-01 0.114D-01 0.308D+00 0.737D+00 + Coeff: 0.587D-02-0.626D-01 0.114D-01 0.308D+00 0.737D+00 + Gap= 0.391 Goal= None Shift= 0.000 + RMSDP=5.11D-07 MaxDP=9.56D-06 DE=-1.43D-08 OVMax= 1.75D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.194356405100 Delta-E= -0.000000000963 Rises=F Damp=F + DIIS: error= 7.87D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.194356405100 IErMin= 6 ErrMin= 7.87D-07 + ErrMax= 7.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 7.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.121D-02-0.871D-02-0.135D-01-0.144D-01 0.261D+00 0.774D+00 + Coeff: 0.121D-02-0.871D-02-0.135D-01-0.144D-01 0.261D+00 0.774D+00 + Gap= 0.391 Goal= None Shift= 0.000 + RMSDP=2.41D-07 MaxDP=5.11D-06 DE=-9.63D-10 OVMax= 9.10D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.194356405276 Delta-E= -0.000000000176 Rises=F Damp=F + DIIS: error= 2.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.194356405276 IErMin= 7 ErrMin= 2.39D-07 + ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-12 BMatP= 1.10D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.689D-03 0.814D-02-0.341D-02-0.511D-01-0.766D-01 0.153D+00 + Coeff-Com: 0.971D+00 + Coeff: -0.689D-03 0.814D-02-0.341D-02-0.511D-01-0.766D-01 0.153D+00 + Coeff: 0.971D+00 + Gap= 0.391 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=2.65D-06 DE=-1.76D-10 OVMax= 4.19D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -167.194356405296 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 2.93D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.194356405296 IErMin= 8 ErrMin= 2.93D-08 + ErrMax= 2.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-13 BMatP= 9.15D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.986D-04 0.888D-03 0.692D-03-0.152D-02-0.186D-01-0.230D-01 + Coeff-Com: 0.465D-01 0.995D+00 + Coeff: -0.986D-04 0.888D-03 0.692D-03-0.152D-02-0.186D-01-0.230D-01 + Coeff: 0.465D-01 0.995D+00 + Gap= 0.391 Goal= None Shift= 0.000 + RMSDP=1.98D-08 MaxDP=4.14D-07 DE=-2.00D-11 OVMax= 7.11D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -167.194356405295 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 1.14D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -167.194356405296 IErMin= 9 ErrMin= 1.14D-08 + ErrMax= 1.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-14 BMatP= 2.29D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.333D-04-0.434D-03 0.270D-03 0.297D-02 0.240D-02-0.126D-01 + Coeff-Com: -0.581D-01 0.107D+00 0.959D+00 + Coeff: 0.333D-04-0.434D-03 0.270D-03 0.297D-02 0.240D-02-0.126D-01 + Coeff: -0.581D-01 0.107D+00 0.959D+00 + Gap= 0.391 Goal= None Shift= 0.000 + RMSDP=6.07D-09 MaxDP=1.02D-07 DE= 1.19D-12 OVMax= 2.20D-07 + + SCF Done: E(RwB97XD) = -167.194356405 A.U. after 9 cycles + NFock= 9 Conv=0.61D-08 -V/T= 2.0044 + KE= 1.664671653003D+02 PE=-5.597833681783D+02 EE= 1.417715351322D+02 + Leave Link 502 at Wed Nov 27 13:34:12 2024, MaxMem= 24159191040 cpu: 35.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:34:13 2024, MaxMem= 24159191040 cpu: 3.0 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:34:13 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:34:14 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-1.22450283D-01-5.54445307D-01 9.19961927D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001201903 -0.003004488 0.001506571 + 2 7 0.000561079 0.002249470 0.004425696 + 3 7 -0.001377321 -0.002039430 -0.003954092 + 4 1 -0.001100854 0.001985254 -0.002766564 + 5 1 -0.000030297 -0.000070191 -0.000016243 + 6 1 -0.000021667 0.000019661 -0.000012313 + 7 1 0.000768618 0.000865404 0.000814318 + 8 1 -0.000001461 -0.000005679 0.000002626 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004425696 RMS 0.001758445 + Leave Link 716 at Wed Nov 27 13:34:14 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003709295 RMS 0.001096324 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 12 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .43196D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -5.39D-06 DEPred=-6.35D-06 R= 8.48D-01 + TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 1.4626D+00 6.3354D-02 + Trust test= 8.48D-01 RLast= 2.11D-02 DXMaxT set to 8.70D-01 + ITU= 1 1 0 + Eigenvalues --- 0.01848 0.02755 0.04194 0.11024 0.14828 + Eigenvalues --- 0.15791 0.20365 0.20916 0.33385 0.36254 + Eigenvalues --- 0.39971 0.43062 0.43468 0.45756 0.46320 + Eigenvalues --- 0.463961000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-9.97549034D-07. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 5.39D-06 SmlDif= 1.00D-05 + RMS Error= 0.1065238235D-03 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 0.88709 0.11291 + Iteration 1 RMS(Cart)= 0.00047251 RMS(Int)= 0.00000056 + Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000049 + Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000038 + ITry= 1 IFail=0 DXMaxC= 1.20D-03 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.76649 -0.00001 0.00010 -0.00017 -0.00007 2.76642 + R2 1.92039 -0.00002 -0.00018 0.00007 -0.00011 1.92028 + R3 1.92701 0.00005 -0.00006 0.00006 0.00001 1.92702 + R4 2.64489 -0.00005 -0.00023 0.00009 -0.00013 2.64475 + R5 1.91337 0.00000 -0.00005 0.00005 0.00000 1.91338 + R6 1.92801 0.00000 0.00000 0.00001 0.00001 1.92802 + R7 1.91008 0.00000 -0.00002 0.00002 -0.00001 1.91008 + A1 1.87739 0.00052 0.00011 0.00006 0.00017 1.87756 + A2 1.87072 0.00062 0.00027 0.00029 0.00055 1.87127 + A3 1.81896 0.00139 0.00092 -0.00006 0.00085 1.81981 + A4 1.97274 0.00036 -0.00006 -0.00034 -0.00040 1.97235 + A5 1.88061 0.00042 -0.00010 -0.00001 -0.00011 1.88051 + A6 1.83921 0.00131 0.00039 -0.00009 0.00030 1.83951 + A7 1.96399 0.00024 0.00010 -0.00007 0.00003 1.96402 + A8 1.89494 0.00025 0.00006 -0.00002 0.00003 1.89497 + A9 1.89077 0.00046 0.00014 -0.00014 -0.00001 1.89076 + D1 2.20484 0.00371 0.00000 0.00000 0.00000 2.20484 + D2 0.17993 0.00163 -0.00038 0.00031 -0.00007 0.17986 + D3 0.25764 0.00160 -0.00123 -0.00008 -0.00131 0.25633 + D4 -1.76727 -0.00048 -0.00161 0.00023 -0.00138 -1.76865 + D5 -0.66894 -0.00184 0.00000 0.00000 0.00000 -0.66894 + D6 1.42383 -0.00095 0.00027 -0.00023 0.00004 1.42387 + D7 1.38043 -0.00032 0.00010 -0.00025 -0.00015 1.38027 + D8 -2.80998 0.00057 0.00037 -0.00048 -0.00012 -2.81010 + Item Value Threshold Converged? + Maximum Force 0.000150 0.000450 YES + RMS Force 0.000043 0.000300 YES + Maximum Displacement 0.001201 0.001800 YES + RMS Displacement 0.000473 0.001200 YES + Predicted change in Energy=-1.180108D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.464 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.0162 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0197 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.3996 -DE/DX = -0.0001 ! + ! R5 R(2,6) 1.0125 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0203 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0108 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 107.5665 -DE/DX = 0.0005 ! + ! A2 A(2,1,5) 107.1842 -DE/DX = 0.0006 ! + ! A3 A(4,1,5) 104.2187 -DE/DX = 0.0014 ! + ! A4 A(1,2,3) 113.0298 -DE/DX = 0.0004 ! + ! A5 A(1,2,6) 107.7513 -DE/DX = 0.0004 ! + ! A6 A(3,2,6) 105.3791 -DE/DX = 0.0013 ! + ! A7 A(2,3,7) 112.5281 -DE/DX = 0.0002 ! + ! A8 A(2,3,8) 108.5719 -DE/DX = 0.0003 ! + ! A9 A(7,3,8) 108.333 -DE/DX = 0.0005 ! + ! D1 D(4,1,2,3) 126.3278 -DE/DX = 0.0037 ! + ! D2 D(4,1,2,6) 10.3094 -DE/DX = 0.0016 ! + ! D3 D(5,1,2,3) 14.7616 -DE/DX = 0.0016 ! + ! D4 D(5,1,2,6) -101.2569 -DE/DX = -0.0005 ! + ! D5 D(1,2,3,7) -38.3277 -DE/DX = -0.0018 ! + ! D6 D(1,2,3,8) 81.5795 -DE/DX = -0.0009 ! + ! D7 D(6,2,3,7) 79.0926 -DE/DX = -0.0003 ! + ! D8 D(6,2,3,8) -161.0002 -DE/DX = 0.0006 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02594084 RMS(Int)= 0.01925448 + Iteration 2 RMS(Cart)= 0.00071206 RMS(Int)= 0.01923991 + Iteration 3 RMS(Cart)= 0.00001705 RMS(Int)= 0.01923991 + Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.01923991 + Iteration 1 RMS(Cart)= 0.01160504 RMS(Int)= 0.00902636 + Iteration 2 RMS(Cart)= 0.00542075 RMS(Int)= 0.01007136 + Iteration 3 RMS(Cart)= 0.00262486 RMS(Int)= 0.01120608 + Iteration 4 RMS(Cart)= 0.00130514 RMS(Int)= 0.01187568 + Iteration 5 RMS(Cart)= 0.00066004 RMS(Int)= 0.01223370 + Iteration 6 RMS(Cart)= 0.00033717 RMS(Int)= 0.01242005 + Iteration 7 RMS(Cart)= 0.00017324 RMS(Int)= 0.01251622 + Iteration 8 RMS(Cart)= 0.00008930 RMS(Int)= 0.01256574 + Iteration 9 RMS(Cart)= 0.00004612 RMS(Int)= 0.01259124 + Iteration 10 RMS(Cart)= 0.00002384 RMS(Int)= 0.01260438 + Iteration 11 RMS(Cart)= 0.00001233 RMS(Int)= 0.01261116 + Iteration 12 RMS(Cart)= 0.00000638 RMS(Int)= 0.01261466 + Iteration 13 RMS(Cart)= 0.00000330 RMS(Int)= 0.01261646 + Iteration 14 RMS(Cart)= 0.00000171 RMS(Int)= 0.01261740 + Iteration 15 RMS(Cart)= 0.00000089 RMS(Int)= 0.01261788 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:34:14 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.315821 0.008863 -0.141537 + 2 7 0 0.066236 0.408488 -0.412265 + 3 7 0 0.997789 -0.618075 -0.219399 + 4 1 0 -1.762432 0.728656 0.420590 + 5 1 0 -1.303313 -0.845832 0.414611 + 6 1 0 0.287949 1.164338 0.224000 + 7 1 0 0.772084 -1.200501 0.587352 + 8 1 0 0.996890 -1.207891 -1.040269 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.463925 0.000000 + 3 N 2.398313 1.399579 0.000000 + 4 H 1.016637 2.034744 3.137211 0.000000 + 5 H 1.019785 2.032906 2.397689 1.640073 0.000000 + 6 H 2.010179 1.012570 1.969129 2.105357 2.570842 + 7 H 2.520553 2.021461 1.020299 3.189550 2.112558 + 8 H 2.763484 1.968041 1.010797 3.673987 2.745669 + 6 7 8 + 6 H 0.000000 + 7 H 2.441081 0.000000 + 8 H 2.780007 1.643089 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.59D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.178917 -0.266024 -0.129545 + 2 7 0 0.018623 0.575939 -0.120996 + 3 7 0 1.208091 -0.137889 0.064571 + 4 1 0 -1.889884 0.167065 0.453986 + 5 1 0 -0.946531 -1.164799 0.292547 + 6 1 0 -0.083164 1.231041 0.644366 + 7 1 0 1.102524 -0.900868 0.733697 + 8 1 0 1.482476 -0.536619 -0.822806 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.3691567 10.0534519 8.7401020 + Leave Link 202 at Wed Nov 27 13:34:14 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.1594071895 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018781908 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.1575289986 Hartrees. + Leave Link 301 at Wed Nov 27 13:34:14 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3681. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.17D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:34:14 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:34:14 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999986 0.004806 0.001567 -0.001238 Ang= 0.60 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.267697472353 + Leave Link 401 at Wed Nov 27 13:34:14 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258109. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.192755839473 + DIIS: error= 3.03D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.192755839473 IErMin= 1 ErrMin= 3.03D-03 + ErrMax= 3.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 1.51D-03 + IDIUse=3 WtCom= 9.70D-01 WtEn= 3.03D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.760 Goal= None Shift= 0.000 + GapD= 0.760 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.28D-04 MaxDP=7.14D-03 OVMax= 1.37D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.194521834486 Delta-E= -0.001765995012 Rises=F Damp=F + DIIS: error= 4.80D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.194521834486 IErMin= 2 ErrMin= 4.80D-04 + ErrMax= 4.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-05 BMatP= 1.51D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.80D-03 + Coeff-Com: -0.138D+00 0.114D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.137D+00 0.114D+01 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=1.04D-04 MaxDP=2.75D-03 DE=-1.77D-03 OVMax= 4.91D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.194616601680 Delta-E= -0.000094767194 Rises=F Damp=F + DIIS: error= 1.10D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.194616601680 IErMin= 3 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 3.86D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: -0.380D-02-0.653D-01 0.107D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.380D-02-0.653D-01 0.107D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=3.17D-05 MaxDP=6.29D-04 DE=-9.48D-05 OVMax= 1.41D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.194620862391 Delta-E= -0.000004260711 Rises=F Damp=F + DIIS: error= 6.99D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.194620862391 IErMin= 4 ErrMin= 6.99D-05 + ErrMax= 6.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 2.00D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.123D-01-0.146D+00 0.492D+00 0.642D+00 + Coeff: 0.123D-01-0.146D+00 0.492D+00 0.642D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.02D-05 MaxDP=1.88D-04 DE=-4.26D-06 OVMax= 3.96D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.194621893030 Delta-E= -0.000001030640 Rises=F Damp=F + DIIS: error= 1.27D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.194621893030 IErMin= 5 ErrMin= 1.27D-05 + ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-08 BMatP= 1.04D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.373D-02-0.333D-01 0.342D-01 0.172D+00 0.824D+00 + Coeff: 0.373D-02-0.333D-01 0.342D-01 0.172D+00 0.824D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=4.48D-06 MaxDP=1.13D-04 DE=-1.03D-06 OVMax= 1.93D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.194603648363 Delta-E= 0.000018244667 Rises=F Damp=F + DIIS: error= 2.67D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.194603648363 IErMin= 1 ErrMin= 2.67D-05 + ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-08 BMatP= 9.59D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=4.48D-06 MaxDP=1.13D-04 DE= 1.82D-05 OVMax= 8.07D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.194603706429 Delta-E= -0.000000058065 Rises=F Damp=F + DIIS: error= 3.44D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.194603706429 IErMin= 2 ErrMin= 3.44D-06 + ErrMax= 3.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-09 BMatP= 9.59D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.247D-01 0.102D+01 + Coeff: -0.247D-01 0.102D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=8.98D-07 MaxDP=2.16D-05 DE=-5.81D-08 OVMax= 4.10D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.194603708677 Delta-E= -0.000000002248 Rises=F Damp=F + DIIS: error= 2.87D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.194603708677 IErMin= 3 ErrMin= 2.87D-06 + ErrMax= 2.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 2.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.388D-01 0.495D+00 0.544D+00 + Coeff: -0.388D-01 0.495D+00 0.544D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=2.71D-07 MaxDP=6.80D-06 DE=-2.25D-09 OVMax= 1.20D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.194603710370 Delta-E= -0.000000001693 Rises=F Damp=F + DIIS: error= 4.50D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.194603710370 IErMin= 4 ErrMin= 4.50D-07 + ErrMax= 4.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-11 BMatP= 1.99D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.286D-02-0.938D-01-0.198D-01 0.111D+01 + Coeff: 0.286D-02-0.938D-01-0.198D-01 0.111D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=2.47D-07 MaxDP=6.26D-06 DE=-1.69D-09 OVMax= 1.21D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -167.194603710541 Delta-E= -0.000000000171 Rises=F Damp=F + DIIS: error= 2.51D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.194603710541 IErMin= 5 ErrMin= 2.51D-07 + ErrMax= 2.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 4.38D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.685D-02-0.109D+00-0.913D-01 0.427D+00 0.767D+00 + Coeff: 0.685D-02-0.109D+00-0.913D-01 0.427D+00 0.767D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=9.18D-08 MaxDP=2.31D-06 DE=-1.71D-10 OVMax= 4.52D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.194603710570 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 6.92D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.194603710570 IErMin= 6 ErrMin= 6.92D-08 + ErrMax= 6.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 1.41D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D-02-0.183D-01-0.241D-01-0.219D-01 0.203D+00 0.860D+00 + Coeff: 0.158D-02-0.183D-01-0.241D-01-0.219D-01 0.203D+00 0.860D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=3.12D-08 MaxDP=7.17D-07 DE=-2.90D-11 OVMax= 1.63D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -167.194603710573 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.74D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.194603710573 IErMin= 7 ErrMin= 1.74D-08 + ErrMax= 1.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-14 BMatP= 1.12D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.403D-03 0.755D-02 0.482D-02-0.433D-01-0.535D-01 0.122D+00 + Coeff-Com: 0.962D+00 + Coeff: -0.403D-03 0.755D-02 0.482D-02-0.433D-01-0.535D-01 0.122D+00 + Coeff: 0.962D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.01D-08 MaxDP=2.10D-07 DE=-3.44D-12 OVMax= 5.38D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -167.194603710574 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 5.85D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.194603710574 IErMin= 8 ErrMin= 5.85D-09 + ErrMax= 5.85D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-15 BMatP= 7.89D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.107D-03 0.135D-02 0.173D-02 0.137D-02-0.169D-01-0.567D-01 + Coeff-Com: 0.742D-01 0.995D+00 + Coeff: -0.107D-03 0.135D-02 0.173D-02 0.137D-02-0.169D-01-0.567D-01 + Coeff: 0.742D-01 0.995D+00 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=2.77D-09 MaxDP=5.73D-08 DE=-5.97D-13 OVMax= 1.38D-07 + + SCF Done: E(RwB97XD) = -167.194603711 A.U. after 13 cycles + NFock= 13 Conv=0.28D-08 -V/T= 2.0046 + KE= 1.664364511942D+02 PE=-5.594020845345D+02 EE= 1.416135006311D+02 + Leave Link 502 at Wed Nov 27 13:34:16 2024, MaxMem= 24159191040 cpu: 39.6 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3681. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:34:17 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:34:17 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:34:18 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-1.78916177D-01-5.09788879D-01 8.81224780D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001495199 -0.005897643 -0.004417103 + 2 7 -0.004408057 0.004520681 0.001615849 + 3 7 -0.005578023 0.001674068 -0.000845101 + 4 1 0.002141121 -0.001147012 -0.001741915 + 5 1 0.000479782 0.003314084 0.002677688 + 6 1 0.004999067 -0.004023872 0.001824699 + 7 1 0.000993177 0.001047335 0.001366661 + 8 1 -0.000122267 0.000512357 -0.000480779 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005897643 RMS 0.002957527 + Leave Link 716 at Wed Nov 27 13:34:18 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005499244 RMS 0.002612164 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 13 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .26343D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.01830 0.02716 0.04193 0.11139 0.14834 + Eigenvalues --- 0.15820 0.20366 0.20918 0.33401 0.36310 + Eigenvalues --- 0.39972 0.43064 0.43467 0.45755 0.46314 + Eigenvalues --- 0.463951000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.82182068D-03 EMin= 1.83026099D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.04109720 RMS(Int)= 0.00236633 + Iteration 2 RMS(Cart)= 0.00189772 RMS(Int)= 0.00070663 + Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00070663 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070663 + Iteration 1 RMS(Cart)= 0.00017551 RMS(Int)= 0.00011730 + Iteration 2 RMS(Cart)= 0.00006770 RMS(Int)= 0.00013045 + Iteration 3 RMS(Cart)= 0.00002615 RMS(Int)= 0.00014147 + Iteration 4 RMS(Cart)= 0.00001012 RMS(Int)= 0.00014638 + Iteration 5 RMS(Cart)= 0.00000393 RMS(Int)= 0.00014837 + Iteration 6 RMS(Cart)= 0.00000154 RMS(Int)= 0.00014915 + Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00014945 + ITry= 1 IFail=0 DXMaxC= 9.58D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.76642 -0.00351 0.00000 -0.00236 -0.00236 2.76406 + R2 1.92116 -0.00272 0.00000 -0.00098 -0.00098 1.92018 + R3 1.92711 -0.00131 0.00000 0.00494 0.00494 1.93205 + R4 2.64482 -0.00550 0.00000 -0.00271 -0.00271 2.64211 + R5 1.91348 -0.00076 0.00000 0.00127 0.00127 1.91476 + R6 1.92809 0.00026 0.00000 0.00050 0.00050 1.92858 + R7 1.91013 0.00009 0.00000 0.00063 0.00063 1.91076 + A1 1.90045 -0.00264 0.00000 -0.03460 -0.03546 1.86499 + A2 1.89448 -0.00121 0.00000 -0.02219 -0.02304 1.87144 + A3 1.87260 -0.00066 0.00000 -0.06153 -0.06374 1.80886 + A4 1.98522 -0.00461 0.00000 -0.02531 -0.02586 1.95936 + A5 1.86950 0.00521 0.00000 0.01725 0.01575 1.88525 + A6 1.89145 -0.00336 0.00000 -0.05539 -0.05585 1.83560 + A7 1.96105 0.00049 0.00000 0.00022 0.00012 1.96117 + A8 1.89177 -0.00055 0.00000 0.00226 0.00215 1.89393 + A9 1.88477 0.00107 0.00000 0.00036 0.00016 1.88493 + D1 2.34446 -0.00119 0.00000 0.00000 0.00000 2.34446 + D2 0.25497 0.00225 0.00000 0.07275 0.07362 0.32859 + D3 0.31121 0.00171 0.00000 0.10424 0.10284 0.41405 + D4 -1.77828 0.00514 0.00000 0.17699 0.17645 -1.60183 + D5 -0.66895 -0.00201 0.00000 0.00000 0.00000 -0.66894 + D6 1.41243 -0.00075 0.00000 0.00206 0.00170 1.41413 + D7 1.40805 -0.00064 0.00000 -0.03215 -0.03126 1.37680 + D8 -2.79375 0.00062 0.00000 -0.03008 -0.02956 -2.82332 + Item Value Threshold Converged? + Maximum Force 0.005499 0.000450 NO + RMS Force 0.002634 0.000300 NO + Maximum Displacement 0.095804 0.001800 NO + RMS Displacement 0.041016 0.001200 NO + Predicted change in Energy=-9.571922D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:34:18 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.315982 -0.012100 -0.168718 + 2 7 0 0.057752 0.419528 -0.425590 + 3 7 0 0.982876 -0.608892 -0.222367 + 4 1 0 -1.752424 0.713095 0.393511 + 5 1 0 -1.268236 -0.812741 0.465308 + 6 1 0 0.296071 1.129330 0.257089 + 7 1 0 0.743598 -1.193745 0.579032 + 8 1 0 0.995727 -1.196427 -1.045181 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.462679 0.000000 + 3 N 2.375665 1.398142 0.000000 + 4 H 1.016116 2.008443 3.099809 0.000000 + 5 H 1.022397 2.017531 2.362616 1.602426 0.000000 + 6 H 2.020615 1.013245 1.929506 2.094801 2.502409 + 7 H 2.489434 2.020471 1.020562 3.146519 2.050749 + 8 H 2.741316 1.968502 1.011131 3.642587 2.748512 + 6 7 8 + 6 H 0.000000 + 7 H 2.387594 0.000000 + 8 H 2.755825 1.643668 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.85D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.168499 -0.271122 -0.142178 + 2 7 0 0.015773 0.586994 -0.118390 + 3 7 0 1.194921 -0.142434 0.061463 + 4 1 0 -1.864179 0.170270 0.452544 + 5 1 0 -0.930883 -1.129065 0.360582 + 6 1 0 -0.049921 1.189333 0.693729 + 7 1 0 1.077231 -0.915322 0.717467 + 8 1 0 1.472384 -0.529278 -0.830586 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.7268997 10.2311139 8.8827668 + Leave Link 202 at Wed Nov 27 13:34:18 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.4500467845 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018612782 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.4481855062 Hartrees. + Leave Link 301 at Wed Nov 27 13:34:18 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.07D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:34:18 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:34:18 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999991 -0.004127 -0.000526 0.001065 Ang= -0.49 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.267339446461 + Leave Link 401 at Wed Nov 27 13:34:18 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258109. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.194029397674 + DIIS: error= 2.23D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.194029397674 IErMin= 1 ErrMin= 2.23D-03 + ErrMax= 2.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 1.27D-03 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.23D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.759 Goal= None Shift= 0.000 + GapD= 0.759 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.02D-04 MaxDP=6.52D-03 OVMax= 1.40D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.195474294440 Delta-E= -0.001444896766 Rises=F Damp=F + DIIS: error= 4.94D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.195474294440 IErMin= 2 ErrMin= 4.94D-04 + ErrMax= 4.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-05 BMatP= 1.27D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.94D-03 + Coeff-Com: -0.119D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.118D+00 0.112D+01 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=1.14D-04 MaxDP=2.43D-03 DE=-1.44D-03 OVMax= 4.61D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.195549058286 Delta-E= -0.000074763846 Rises=F Damp=F + DIIS: error= 1.42D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.195549058286 IErMin= 3 ErrMin= 1.42D-04 + ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-06 BMatP= 3.53D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 + Coeff-Com: -0.462D-01 0.298D+00 0.749D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.462D-01 0.297D+00 0.749D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=2.50D-05 MaxDP=4.06D-04 DE=-7.48D-05 OVMax= 1.15D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.195555046986 Delta-E= -0.000005988700 Rises=F Damp=F + DIIS: error= 6.08D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.195555046986 IErMin= 4 ErrMin= 6.08D-05 + ErrMax= 6.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 5.98D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.411D-02-0.947D-01 0.296D+00 0.795D+00 + Coeff: 0.411D-02-0.947D-01 0.296D+00 0.795D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=1.77D-05 MaxDP=3.04D-04 DE=-5.99D-06 OVMax= 7.24D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.195556818760 Delta-E= -0.000001771774 Rises=F Damp=F + DIIS: error= 1.94D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.195556818760 IErMin= 5 ErrMin= 1.94D-05 + ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-08 BMatP= 1.54D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.610D-02-0.615D-01 0.195D-01 0.247D+00 0.789D+00 + Coeff: 0.610D-02-0.615D-01 0.195D-01 0.247D+00 0.789D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=6.14D-06 MaxDP=1.11D-04 DE=-1.77D-06 OVMax= 2.22D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.195546006971 Delta-E= 0.000010811789 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.195546006971 IErMin= 1 ErrMin= 2.23D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-08 BMatP= 8.77D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=6.14D-06 MaxDP=1.11D-04 DE= 1.08D-05 OVMax= 8.59D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.195546061936 Delta-E= -0.000000054964 Rises=F Damp=F + DIIS: error= 3.51D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.195546061936 IErMin= 2 ErrMin= 3.51D-06 + ErrMax= 3.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-09 BMatP= 8.77D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.669D-03 0.999D+00 + Coeff: 0.669D-03 0.999D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=8.52D-07 MaxDP=1.69D-05 DE=-5.50D-08 OVMax= 2.99D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.195546064150 Delta-E= -0.000000002214 Rises=F Damp=F + DIIS: error= 3.47D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.195546064150 IErMin= 3 ErrMin= 3.47D-06 + ErrMax= 3.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 3.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.381D-01 0.474D+00 0.564D+00 + Coeff: -0.381D-01 0.474D+00 0.564D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=3.23D-07 MaxDP=5.60D-06 DE=-2.21D-09 OVMax= 1.41D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.195546066359 Delta-E= -0.000000002210 Rises=F Damp=F + DIIS: error= 5.08D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.195546066359 IErMin= 4 ErrMin= 5.08D-07 + ErrMax= 5.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-11 BMatP= 2.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D-02-0.696D-01-0.859D-02 0.108D+01 + Coeff: 0.102D-02-0.696D-01-0.859D-02 0.108D+01 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=2.11D-07 MaxDP=5.04D-06 DE=-2.21D-09 OVMax= 9.48D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.195546066479 Delta-E= -0.000000000119 Rises=F Damp=F + DIIS: error= 2.60D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.195546066479 IErMin= 5 ErrMin= 2.60D-07 + ErrMax= 2.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 4.08D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.657D-02-0.108D+00-0.891D-01 0.521D+00 0.670D+00 + Coeff: 0.657D-02-0.108D+00-0.891D-01 0.521D+00 0.670D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=7.74D-08 MaxDP=1.71D-06 DE=-1.19D-10 OVMax= 3.30D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.195546066502 Delta-E= -0.000000000024 Rises=F Damp=F + DIIS: error= 5.24D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.195546066502 IErMin= 6 ErrMin= 5.24D-08 + ErrMax= 5.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-13 BMatP= 1.87D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.368D-03 0.354D-03-0.413D-02-0.101D+00 0.450D-01 0.106D+01 + Coeff: 0.368D-03 0.354D-03-0.413D-02-0.101D+00 0.450D-01 0.106D+01 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=3.20D-08 MaxDP=6.84D-07 DE=-2.38D-11 OVMax= 1.36D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -167.195546066505 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.08D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.195546066505 IErMin= 7 ErrMin= 1.08D-08 + ErrMax= 1.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-14 BMatP= 5.25D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.264D-03 0.494D-02 0.382D-02-0.335D-01-0.219D-01 0.124D+00 + Coeff-Com: 0.923D+00 + Coeff: -0.264D-03 0.494D-02 0.382D-02-0.335D-01-0.219D-01 0.124D+00 + Coeff: 0.923D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=3.79D-09 MaxDP=6.89D-08 DE=-2.96D-12 OVMax= 1.39D-07 + + SCF Done: E(RwB97XD) = -167.195546067 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0044 + KE= 1.664688088437D+02 PE=-5.599759197427D+02 EE= 1.418633793263D+02 + Leave Link 502 at Wed Nov 27 13:34:20 2024, MaxMem= 24159191040 cpu: 36.6 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:34:20 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:34:20 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:34:21 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-1.70591508D-01-5.00555647D-01 9.16519535D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.002371903 -0.003303421 0.002926308 + 2 7 -0.000825018 0.002205733 0.006043137 + 3 7 -0.000372966 -0.002759717 -0.005413877 + 4 1 -0.002154155 0.002549872 -0.004419532 + 5 1 0.000043816 0.000410326 -0.000098954 + 6 1 0.000146130 -0.000118622 0.000148799 + 7 1 0.000794100 0.000971427 0.000810307 + 8 1 -0.000003809 0.000044401 0.000003812 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006043137 RMS 0.002392501 + Leave Link 716 at Wed Nov 27 13:34:21 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005773808 RMS 0.001704648 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 13 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .42846D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -9.42D-04 DEPred=-9.57D-04 R= 9.85D-01 + TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 1.4626D+00 7.2818D-01 + Trust test= 9.85D-01 RLast= 2.43D-01 DXMaxT set to 8.70D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.01892 0.02798 0.04194 0.10733 0.14911 + Eigenvalues --- 0.15786 0.20436 0.20967 0.33660 0.36197 + Eigenvalues --- 0.40647 0.43066 0.43808 0.45769 0.46190 + Eigenvalues --- 0.464771000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.51211656D-05 EMin= 1.89247034D-02 + Quartic linear search produced a step of 0.00014. + Iteration 1 RMS(Cart)= 0.00269521 RMS(Int)= 0.00000379 + Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000124 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 + Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000030 + ITry= 1 IFail=0 DXMaxC= 6.32D-03 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.76406 -0.00042 0.00000 -0.00261 -0.00261 2.76145 + R2 1.92018 0.00030 0.00000 0.00078 0.00078 1.92096 + R3 1.93205 -0.00038 0.00000 -0.00060 -0.00060 1.93145 + R4 2.64211 0.00089 0.00000 0.00323 0.00322 2.64533 + R5 1.91476 0.00005 0.00000 0.00016 0.00016 1.91492 + R6 1.92858 -0.00011 0.00000 -0.00020 -0.00020 1.92839 + R7 1.91076 -0.00003 0.00000 0.00002 0.00002 1.91078 + A1 1.86499 0.00158 0.00000 0.00381 0.00380 1.86879 + A2 1.87144 0.00062 0.00000 -0.00051 -0.00051 1.87093 + A3 1.80886 0.00195 -0.00001 -0.00292 -0.00292 1.80594 + A4 1.95936 0.00212 0.00000 0.00339 0.00338 1.96274 + A5 1.88525 0.00013 0.00000 0.00064 0.00065 1.88590 + A6 1.83560 0.00154 -0.00001 -0.00395 -0.00396 1.83163 + A7 1.96117 0.00019 0.00000 -0.00120 -0.00120 1.95996 + A8 1.89393 0.00023 0.00000 -0.00094 -0.00094 1.89299 + A9 1.88493 0.00053 0.00000 -0.00006 -0.00006 1.88487 + D1 2.34446 0.00577 0.00000 0.00000 0.00000 2.34446 + D2 0.32859 0.00265 0.00001 0.00253 0.00254 0.33113 + D3 0.41405 0.00258 0.00001 0.00184 0.00185 0.41590 + D4 -1.60183 -0.00054 0.00002 0.00437 0.00440 -1.59743 + D5 -0.66894 -0.00220 0.00000 0.00000 0.00000 -0.66894 + D6 1.41413 -0.00128 0.00000 -0.00143 -0.00143 1.41269 + D7 1.37680 -0.00003 0.00000 0.00014 0.00013 1.37693 + D8 -2.82332 0.00089 0.00000 -0.00129 -0.00130 -2.82462 + Item Value Threshold Converged? + Maximum Force 0.001357 0.000450 NO + RMS Force 0.000428 0.000300 NO + Maximum Displacement 0.006320 0.001800 NO + RMS Displacement 0.002695 0.001200 NO + Predicted change in Energy=-7.357634D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:34:21 2024, MaxMem= 24159191040 cpu: 0.7 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.316612 -0.010875 -0.169146 + 2 7 0 0.056378 0.418654 -0.425637 + 3 7 0 0.984898 -0.609124 -0.222903 + 4 1 0 -1.755768 0.713251 0.393095 + 5 1 0 -1.269512 -0.809998 0.466327 + 6 1 0 0.296854 1.126730 0.258205 + 7 1 0 0.746443 -1.193762 0.578766 + 8 1 0 0.996701 -1.196829 -1.045624 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.461296 0.000000 + 3 N 2.378601 1.399849 0.000000 + 4 H 1.016530 2.010220 3.104735 0.000000 + 5 H 1.022078 2.015731 2.365957 1.600655 0.000000 + 6 H 2.019913 1.013331 1.928227 2.098194 2.499547 + 7 H 2.492948 2.021113 1.020458 3.151544 2.055235 + 8 H 2.743377 1.969359 1.011142 3.646150 2.751610 + 6 7 8 + 6 H 0.000000 + 7 H 2.385283 0.000000 + 8 H 2.754757 1.643557 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 7.89D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.169373 -0.270545 -0.142237 + 2 7 0 0.014501 0.585760 -0.118332 + 3 7 0 1.196999 -0.141588 0.061229 + 4 1 0 -1.867370 0.168548 0.452178 + 5 1 0 -0.932593 -1.127641 0.361713 + 6 1 0 -0.048852 1.186556 0.695222 + 7 1 0 1.080369 -0.914382 0.717370 + 8 1 0 1.473554 -0.528468 -0.831099 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.8517436 10.2051529 8.8700155 + Leave Link 202 at Wed Nov 27 13:34:22 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.4230208645 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018635536 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.4211573109 Hartrees. + Leave Link 301 at Wed Nov 27 13:34:22 2024, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.07D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:34:22 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:34:22 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000150 -0.000094 -0.000189 Ang= -0.03 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:34:22 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258109. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.195546337721 + DIIS: error= 1.52D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.195546337721 IErMin= 1 ErrMin= 1.52D-04 + ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-06 BMatP= 5.02D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.762 Goal= None Shift= 0.000 + RMSDP=1.98D-05 MaxDP=2.27D-04 OVMax= 8.37D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -167.195552052973 Delta-E= -0.000005715252 Rises=F Damp=F + DIIS: error= 2.55D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.195552052973 IErMin= 2 ErrMin= 2.55D-05 + ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 5.02D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.790D-01 0.108D+01 + Coeff: -0.790D-01 0.108D+01 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=6.36D-06 MaxDP=1.11D-04 DE=-5.72D-06 OVMax= 3.07D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -167.195552351167 Delta-E= -0.000000298194 Rises=F Damp=F + DIIS: error= 1.79D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.195552351167 IErMin= 3 ErrMin= 1.79D-05 + ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-08 BMatP= 1.79D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.600D-01 0.429D+00 0.631D+00 + Coeff: -0.600D-01 0.429D+00 0.631D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=1.73D-06 MaxDP=3.64D-05 DE=-2.98D-07 OVMax= 8.87D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -167.195552416535 Delta-E= -0.000000065368 Rises=F Damp=F + DIIS: error= 4.80D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.195552416535 IErMin= 4 ErrMin= 4.80D-06 + ErrMax= 4.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-09 BMatP= 7.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.156D-02-0.904D-01 0.164D+00 0.924D+00 + Coeff: 0.156D-02-0.904D-01 0.164D+00 0.924D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=1.24D-06 MaxDP=2.19D-05 DE=-6.54D-08 OVMax= 5.23D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.195552425581 Delta-E= -0.000000009047 Rises=F Damp=F + DIIS: error= 1.11D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.195552425581 IErMin= 5 ErrMin= 1.11D-06 + ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 6.62D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.353D-02-0.474D-01 0.486D-02 0.239D+00 0.800D+00 + Coeff: 0.353D-02-0.474D-01 0.486D-02 0.239D+00 0.800D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=3.44D-07 MaxDP=5.48D-06 DE=-9.05D-09 OVMax= 1.20D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.195552426058 Delta-E= -0.000000000476 Rises=F Damp=F + DIIS: error= 5.82D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.195552426058 IErMin= 6 ErrMin= 5.82D-07 + ErrMax= 5.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-11 BMatP= 3.48D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.127D-02-0.846D-02-0.185D-01-0.158D-01 0.296D+00 0.746D+00 + Coeff: 0.127D-02-0.846D-02-0.185D-01-0.158D-01 0.296D+00 0.746D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=1.35D-07 MaxDP=2.12D-06 DE=-4.76D-10 OVMax= 4.62D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.195552426136 Delta-E= -0.000000000078 Rises=F Damp=F + DIIS: error= 1.10D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.195552426136 IErMin= 7 ErrMin= 1.10D-07 + ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 6.11D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.298D-03 0.453D-02-0.502D-03-0.249D-01-0.797D-01 0.373D-01 + Coeff-Com: 0.106D+01 + Coeff: -0.298D-03 0.453D-02-0.502D-03-0.249D-01-0.797D-01 0.373D-01 + Coeff: 0.106D+01 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=6.54D-08 MaxDP=9.92D-07 DE=-7.79D-11 OVMax= 1.83D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -167.195552426144 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 2.77D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.195552426144 IErMin= 8 ErrMin= 2.77D-08 + ErrMax= 2.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.993D-04 0.121D-02 0.666D-03-0.494D-02-0.281D-01-0.158D-01 + Coeff-Com: 0.261D+00 0.786D+00 + Coeff: -0.993D-04 0.121D-02 0.666D-03-0.494D-02-0.281D-01-0.158D-01 + Coeff: 0.261D+00 0.786D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=9.19D-09 MaxDP=1.41D-07 DE=-8.07D-12 OVMax= 3.16D-07 + + SCF Done: E(RwB97XD) = -167.195552426 A.U. after 8 cycles + NFock= 8 Conv=0.92D-08 -V/T= 2.0044 + KE= 1.664676174098D+02 PE=-5.599211156604D+02 EE= 1.418367885136D+02 + Leave Link 502 at Wed Nov 27 13:34:24 2024, MaxMem= 24159191040 cpu: 33.1 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:34:24 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:34:24 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:34:25 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-1.71613536D-01-5.03153876D-01 9.17649867D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001801222 -0.003967223 0.003309276 + 2 7 0.000652292 0.002776554 0.006242621 + 3 7 -0.001530327 -0.002335993 -0.005588970 + 4 1 -0.001614253 0.002668281 -0.004763772 + 5 1 -0.000012961 -0.000032040 -0.000035060 + 6 1 -0.000057651 0.000055027 -0.000021807 + 7 1 0.000760888 0.000843715 0.000857857 + 8 1 0.000000790 -0.000008321 -0.000000144 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006242621 RMS 0.002504413 + Leave Link 716 at Wed Nov 27 13:34:25 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005822231 RMS 0.001660659 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 13 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .60141D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -6.36D-06 DEPred=-7.36D-06 R= 8.64D-01 + TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 1.4626D+00 3.0657D-02 + Trust test= 8.64D-01 RLast= 1.02D-02 DXMaxT set to 8.70D-01 + ITU= 1 1 0 + Eigenvalues --- 0.01896 0.02798 0.04190 0.11112 0.14949 + Eigenvalues --- 0.15789 0.20753 0.21589 0.34255 0.35891 + Eigenvalues --- 0.41336 0.43071 0.44512 0.45763 0.46074 + Eigenvalues --- 0.465491000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-2.24922928D-06. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 6.36D-06 SmlDif= 1.00D-05 + RMS Error= 0.1357746597D-03 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 0.87123 0.12877 + Iteration 1 RMS(Cart)= 0.00046980 RMS(Int)= 0.00000084 + Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000082 + Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000046 + ITry= 1 IFail=0 DXMaxC= 1.19D-03 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.76145 -0.00003 0.00034 -0.00029 0.00004 2.76149 + R2 1.92096 -0.00004 -0.00010 0.00001 -0.00009 1.92087 + R3 1.93145 0.00000 0.00008 -0.00012 -0.00004 1.93140 + R4 2.64533 -0.00009 -0.00042 0.00002 -0.00039 2.64494 + R5 1.91492 0.00001 -0.00002 0.00001 -0.00001 1.91491 + R6 1.92839 0.00001 0.00003 0.00001 0.00003 1.92842 + R7 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 + A1 1.86879 0.00070 -0.00049 -0.00012 -0.00061 1.86818 + A2 1.87093 0.00091 0.00007 0.00021 0.00027 1.87120 + A3 1.80594 0.00226 0.00038 0.00026 0.00064 1.80657 + A4 1.96274 0.00061 -0.00044 0.00022 -0.00022 1.96253 + A5 1.88590 0.00034 -0.00008 -0.00001 -0.00009 1.88581 + A6 1.83163 0.00216 0.00051 0.00035 0.00086 1.83249 + A7 1.95996 0.00024 0.00016 -0.00003 0.00013 1.96009 + A8 1.89299 0.00026 0.00012 -0.00001 0.00011 1.89310 + A9 1.88487 0.00046 0.00001 -0.00002 -0.00001 1.88486 + D1 2.34446 0.00582 0.00000 0.00000 0.00000 2.34446 + D2 0.33113 0.00265 -0.00033 -0.00054 -0.00087 0.33026 + D3 0.41590 0.00254 -0.00024 -0.00033 -0.00057 0.41533 + D4 -1.59743 -0.00064 -0.00057 -0.00088 -0.00144 -1.59888 + D5 -0.66894 -0.00209 0.00000 0.00000 0.00000 -0.66894 + D6 1.41269 -0.00120 0.00018 -0.00004 0.00014 1.41284 + D7 1.37693 -0.00007 -0.00002 0.00032 0.00030 1.37723 + D8 -2.82462 0.00082 0.00017 0.00027 0.00044 -2.82417 + Item Value Threshold Converged? + Maximum Force 0.000167 0.000450 YES + RMS Force 0.000060 0.000300 YES + Maximum Displacement 0.001192 0.001800 YES + RMS Displacement 0.000470 0.001200 YES + Predicted change in Energy=-1.961680D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4613 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.0165 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0221 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.3998 -DE/DX = -0.0001 ! + ! R5 R(2,6) 1.0133 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0205 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0111 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 107.0738 -DE/DX = 0.0007 ! + ! A2 A(2,1,5) 107.1965 -DE/DX = 0.0009 ! + ! A3 A(4,1,5) 103.4726 -DE/DX = 0.0023 ! + ! A4 A(1,2,3) 112.4568 -DE/DX = 0.0006 ! + ! A5 A(1,2,6) 108.054 -DE/DX = 0.0003 ! + ! A6 A(3,2,6) 104.9449 -DE/DX = 0.0022 ! + ! A7 A(2,3,7) 112.2976 -DE/DX = 0.0002 ! + ! A8 A(2,3,8) 108.4602 -DE/DX = 0.0003 ! + ! A9 A(7,3,8) 107.9951 -DE/DX = 0.0005 ! + ! D1 D(4,1,2,3) 134.3278 -DE/DX = 0.0058 ! + ! D2 D(4,1,2,6) 18.9724 -DE/DX = 0.0026 ! + ! D3 D(5,1,2,3) 23.8293 -DE/DX = 0.0025 ! + ! D4 D(5,1,2,6) -91.5261 -DE/DX = -0.0006 ! + ! D5 D(1,2,3,7) -38.3277 -DE/DX = -0.0021 ! + ! D6 D(1,2,3,8) 80.9414 -DE/DX = -0.0012 ! + ! D7 D(6,2,3,7) 78.8924 -DE/DX = -0.0001 ! + ! D8 D(6,2,3,8) -161.8386 -DE/DX = 0.0008 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02581119 RMS(Int)= 0.01928027 + Iteration 2 RMS(Cart)= 0.00071611 RMS(Int)= 0.01926617 + Iteration 3 RMS(Cart)= 0.00001636 RMS(Int)= 0.01926617 + Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.01926617 + Iteration 1 RMS(Cart)= 0.01156427 RMS(Int)= 0.00905295 + Iteration 2 RMS(Cart)= 0.00540529 RMS(Int)= 0.01010171 + Iteration 3 RMS(Cart)= 0.00261758 RMS(Int)= 0.01124079 + Iteration 4 RMS(Cart)= 0.00130137 RMS(Int)= 0.01191300 + Iteration 5 RMS(Cart)= 0.00065811 RMS(Int)= 0.01227240 + Iteration 6 RMS(Cart)= 0.00033623 RMS(Int)= 0.01245945 + Iteration 7 RMS(Cart)= 0.00017281 RMS(Int)= 0.01255599 + Iteration 8 RMS(Cart)= 0.00008911 RMS(Int)= 0.01260571 + Iteration 9 RMS(Cart)= 0.00004604 RMS(Int)= 0.01263131 + Iteration 10 RMS(Cart)= 0.00002382 RMS(Int)= 0.01264451 + Iteration 11 RMS(Cart)= 0.00001233 RMS(Int)= 0.01265132 + Iteration 12 RMS(Cart)= 0.00000638 RMS(Int)= 0.01265483 + Iteration 13 RMS(Cart)= 0.00000331 RMS(Int)= 0.01265665 + Iteration 14 RMS(Cart)= 0.00000171 RMS(Int)= 0.01265759 + Iteration 15 RMS(Cart)= 0.00000089 RMS(Int)= 0.01265808 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:34:25 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.307144 -0.017833 -0.141289 + 2 7 0 0.067164 0.408735 -0.395790 + 3 7 0 1.003128 -0.618893 -0.231327 + 4 1 0 -1.795787 0.740450 0.328197 + 5 1 0 -1.287494 -0.802007 0.513988 + 6 1 0 0.285829 1.140828 0.269918 + 7 1 0 0.773795 -1.225454 0.556667 + 8 1 0 0.999891 -1.187779 -1.067282 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.461320 0.000000 + 3 N 2.388878 1.399677 0.000000 + 4 H 1.016947 2.026025 3.161456 0.000000 + 5 H 1.022106 2.031918 2.415777 1.634641 0.000000 + 6 H 2.012250 1.013381 1.965295 2.120571 2.511876 + 7 H 2.505154 2.019176 1.020511 3.243413 2.104767 + 8 H 2.747481 1.967165 1.011169 3.671682 2.807378 + 6 7 8 + 6 H 0.000000 + 7 H 2.433028 0.000000 + 8 H 2.778561 1.640045 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.41D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.168502 -0.277093 -0.135063 + 2 7 0 0.016320 0.577848 -0.108056 + 3 7 0 1.208456 -0.136641 0.057517 + 4 1 0 -1.920830 0.203225 0.352255 + 5 1 0 -0.969163 -1.124979 0.399778 + 6 1 0 -0.082522 1.208572 0.678938 + 7 1 0 1.102485 -0.916179 0.707544 + 8 1 0 1.476108 -0.519435 -0.839307 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.4349048 10.0903659 8.7713686 + Leave Link 202 at Wed Nov 27 13:34:25 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.2271552058 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018676217 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.2252875841 Hartrees. + Leave Link 301 at Wed Nov 27 13:34:25 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3682. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.19D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:34:25 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:34:25 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999991 0.003946 0.001426 -0.001048 Ang= 0.50 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.268940711659 + Leave Link 401 at Wed Nov 27 13:34:25 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258095. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.194452004163 + DIIS: error= 2.99D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.194452004163 IErMin= 1 ErrMin= 2.99D-03 + ErrMax= 2.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 1.51D-03 + IDIUse=3 WtCom= 9.70D-01 WtEn= 2.99D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.764 Goal= None Shift= 0.000 + GapD= 0.764 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.35D-04 MaxDP=7.57D-03 OVMax= 1.35D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.196225222361 Delta-E= -0.001773218199 Rises=F Damp=F + DIIS: error= 4.46D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.196225222361 IErMin= 2 ErrMin= 4.46D-04 + ErrMax= 4.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-05 BMatP= 1.51D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03 + Coeff-Com: -0.139D+00 0.114D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.138D+00 0.114D+01 + Gap= 0.390 Goal= None Shift= 0.000 + RMSDP=1.03D-04 MaxDP=2.85D-03 DE=-1.77D-03 OVMax= 4.86D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.196319860143 Delta-E= -0.000094637782 Rises=F Damp=F + DIIS: error= 9.37D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.196319860143 IErMin= 3 ErrMin= 9.37D-05 + ErrMax= 9.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 3.88D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.545D-02-0.507D-01 0.106D+01 + Coeff: -0.545D-02-0.507D-01 0.106D+01 + Gap= 0.391 Goal= None Shift= 0.000 + RMSDP=3.02D-05 MaxDP=6.19D-04 DE=-9.46D-05 OVMax= 1.34D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.196323885716 Delta-E= -0.000004025573 Rises=F Damp=F + DIIS: error= 6.69D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.196323885716 IErMin= 4 ErrMin= 6.69D-05 + ErrMax= 6.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 2.06D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.122D-01-0.146D+00 0.501D+00 0.633D+00 + Coeff: 0.122D-01-0.146D+00 0.501D+00 0.633D+00 + Gap= 0.390 Goal= None Shift= 0.000 + RMSDP=1.00D-05 MaxDP=1.82D-04 DE=-4.03D-06 OVMax= 3.98D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.196312591824 Delta-E= 0.000011293892 Rises=F Damp=F + DIIS: error= 2.36D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.196312591824 IErMin= 1 ErrMin= 2.36D-05 + ErrMax= 2.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 1.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.390 Goal= None Shift= 0.000 + RMSDP=1.00D-05 MaxDP=1.82D-04 DE= 1.13D-05 OVMax= 1.88D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -167.196312684370 Delta-E= -0.000000092546 Rises=F Damp=F + DIIS: error= 1.32D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.196312684370 IErMin= 2 ErrMin= 1.32D-05 + ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 1.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.291D+00 0.709D+00 + Coeff: 0.291D+00 0.709D+00 + Gap= 0.390 Goal= None Shift= 0.000 + RMSDP=1.54D-06 MaxDP=2.96D-05 DE=-9.25D-08 OVMax= 5.84D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.196312710743 Delta-E= -0.000000026374 Rises=F Damp=F + DIIS: error= 5.74D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.196312710743 IErMin= 3 ErrMin= 5.74D-06 + ErrMax= 5.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-09 BMatP= 3.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.449D-01 0.308D+00 0.737D+00 + Coeff: -0.449D-01 0.308D+00 0.737D+00 + Gap= 0.390 Goal= None Shift= 0.000 + RMSDP=9.97D-07 MaxDP=2.52D-05 DE=-2.64D-08 OVMax= 4.43D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.196312719939 Delta-E= -0.000000009196 Rises=F Damp=F + DIIS: error= 1.03D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.196312719939 IErMin= 4 ErrMin= 1.03D-06 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 8.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.145D-01-0.270D-01 0.296D-01 0.101D+01 + Coeff: -0.145D-01-0.270D-01 0.296D-01 0.101D+01 + Gap= 0.390 Goal= None Shift= 0.000 + RMSDP=4.71D-07 MaxDP=1.31D-05 DE=-9.20D-09 OVMax= 2.23D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.196312720648 Delta-E= -0.000000000709 Rises=F Damp=F + DIIS: error= 3.17D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.196312720648 IErMin= 5 ErrMin= 3.17D-07 + ErrMax= 3.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 1.89D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.664D-02-0.543D-01-0.119D+00 0.726D-01 0.109D+01 + Coeff: 0.664D-02-0.543D-01-0.119D+00 0.726D-01 0.109D+01 + Gap= 0.390 Goal= None Shift= 0.000 + RMSDP=2.46D-07 MaxDP=6.67D-06 DE=-7.09D-10 OVMax= 1.20D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -167.196312720761 Delta-E= -0.000000000113 Rises=F Damp=F + DIIS: error= 1.29D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.196312720761 IErMin= 6 ErrMin= 1.29D-07 + ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-12 BMatP= 2.74D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.344D-02-0.222D-01-0.518D-01-0.922D-02 0.478D+00 0.602D+00 + Coeff: 0.344D-02-0.222D-01-0.518D-01-0.922D-02 0.478D+00 0.602D+00 + Gap= 0.390 Goal= None Shift= 0.000 + RMSDP=2.17D-08 MaxDP=4.24D-07 DE=-1.13D-10 OVMax= 1.15D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.196312720766 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.13D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.196312720766 IErMin= 7 ErrMin= 3.13D-08 + ErrMax= 3.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-13 BMatP= 3.73D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.783D-03 0.749D-02 0.162D-01-0.197D-01-0.135D+00 0.891D-01 + Coeff-Com: 0.104D+01 + Coeff: -0.783D-03 0.749D-02 0.162D-01-0.197D-01-0.135D+00 0.891D-01 + Coeff: 0.104D+01 + Gap= 0.390 Goal= None Shift= 0.000 + RMSDP=1.74D-08 MaxDP=3.95D-07 DE=-5.40D-12 OVMax= 9.17D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -167.196312720764 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 8.81D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -167.196312720766 IErMin= 8 ErrMin= 8.81D-09 + ErrMax= 8.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-14 BMatP= 2.64D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.214D-03 0.128D-02 0.312D-02 0.695D-03-0.282D-01-0.632D-01 + Coeff-Com: -0.370D-01 0.112D+01 + Coeff: -0.214D-03 0.128D-02 0.312D-02 0.695D-03-0.282D-01-0.632D-01 + Coeff: -0.370D-01 0.112D+01 + Gap= 0.390 Goal= None Shift= 0.000 + RMSDP=6.31D-09 MaxDP=1.33D-07 DE= 2.25D-12 OVMax= 3.21D-07 + + SCF Done: E(RwB97XD) = -167.196312721 A.U. after 12 cycles + NFock= 12 Conv=0.63D-08 -V/T= 2.0046 + KE= 1.664362638153D+02 PE=-5.595350186409D+02 EE= 1.416771545207D+02 + Leave Link 502 at Wed Nov 27 13:34:28 2024, MaxMem= 24159191040 cpu: 38.7 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3682. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:34:28 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:34:28 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:34:29 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-2.24969222D-01-4.62068079D-01 8.73018626D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.002714608 -0.007057101 -0.002638845 + 2 7 -0.004958753 0.005232560 0.003242768 + 3 7 -0.005646919 0.001179600 -0.002030422 + 4 1 0.001749667 -0.000509047 -0.003237008 + 5 1 0.000243317 0.003651138 0.002183865 + 6 1 0.005022609 -0.004106430 0.001610434 + 7 1 0.001018021 0.001046260 0.001345077 + 8 1 -0.000142550 0.000563018 -0.000475868 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007057101 RMS 0.003196133 + Leave Link 716 at Wed Nov 27 13:34:29 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005374617 RMS 0.002615805 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 14 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .26511D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.01879 0.02760 0.04191 0.11223 0.14951 + Eigenvalues --- 0.15821 0.20760 0.21580 0.34290 0.35952 + Eigenvalues --- 0.41329 0.43073 0.44506 0.45761 0.46071 + Eigenvalues --- 0.465441000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.73622754D-03 EMin= 1.87939575D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.03829663 RMS(Int)= 0.00209067 + Iteration 2 RMS(Cart)= 0.00170630 RMS(Int)= 0.00060811 + Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00060811 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060811 + Iteration 1 RMS(Cart)= 0.00014858 RMS(Int)= 0.00010019 + Iteration 2 RMS(Cart)= 0.00005751 RMS(Int)= 0.00011144 + Iteration 3 RMS(Cart)= 0.00002227 RMS(Int)= 0.00012090 + Iteration 4 RMS(Cart)= 0.00000863 RMS(Int)= 0.00012514 + Iteration 5 RMS(Cart)= 0.00000335 RMS(Int)= 0.00012686 + Iteration 6 RMS(Cart)= 0.00000130 RMS(Int)= 0.00012753 + Iteration 7 RMS(Cart)= 0.00000051 RMS(Int)= 0.00012779 + ITry= 1 IFail=0 DXMaxC= 8.35D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.76149 -0.00393 0.00000 -0.00687 -0.00687 2.75462 + R2 1.92175 -0.00271 0.00000 -0.00058 -0.00058 1.92117 + R3 1.93150 -0.00140 0.00000 0.00358 0.00358 1.93508 + R4 2.64501 -0.00537 0.00000 -0.00019 -0.00019 2.64482 + R5 1.91501 -0.00082 0.00000 0.00113 0.00113 1.91614 + R6 1.92849 0.00019 0.00000 0.00014 0.00014 1.92863 + R7 1.91083 0.00008 0.00000 0.00056 0.00056 1.91139 + A1 1.89087 -0.00242 0.00000 -0.03104 -0.03177 1.85909 + A2 1.89392 -0.00093 0.00000 -0.02172 -0.02244 1.87148 + A3 1.86015 0.00005 0.00000 -0.06011 -0.06201 1.79815 + A4 1.97589 -0.00440 0.00000 -0.02124 -0.02169 1.95420 + A5 1.87486 0.00511 0.00000 0.01804 0.01676 1.89162 + A6 1.88485 -0.00269 0.00000 -0.05563 -0.05596 1.82889 + A7 1.95717 0.00053 0.00000 -0.00055 -0.00063 1.95654 + A8 1.88996 -0.00062 0.00000 0.00115 0.00106 1.89102 + A9 1.87889 0.00109 0.00000 0.00084 0.00066 1.87956 + D1 2.48409 0.00070 0.00000 0.00000 0.00000 2.48409 + D2 0.40482 0.00326 0.00000 0.06977 0.07055 0.47537 + D3 0.47101 0.00240 0.00000 0.09861 0.09739 0.56840 + D4 -1.60826 0.00496 0.00000 0.16838 0.16793 -1.44033 + D5 -0.66895 -0.00228 0.00000 0.00000 0.00000 -0.66894 + D6 1.40163 -0.00101 0.00000 0.00145 0.00113 1.40276 + D7 1.40456 -0.00037 0.00000 -0.02756 -0.02678 1.37778 + D8 -2.80805 0.00089 0.00000 -0.02612 -0.02565 -2.83370 + Item Value Threshold Converged? + Maximum Force 0.005375 0.000450 NO + RMS Force 0.002651 0.000300 NO + Maximum Displacement 0.083536 0.001800 NO + RMS Displacement 0.038192 0.001200 NO + Predicted change in Energy=-9.065457D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:34:29 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.306443 -0.039157 -0.165212 + 2 7 0 0.056690 0.417324 -0.406731 + 3 7 0 0.991221 -0.610129 -0.234072 + 4 1 0 -1.787892 0.723632 0.303743 + 5 1 0 -1.260376 -0.762440 0.558193 + 6 1 0 0.293820 1.104368 0.300300 + 7 1 0 0.751916 -1.219265 0.549051 + 8 1 0 1.000446 -1.176287 -1.072189 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.457682 0.000000 + 3 N 2.368546 1.399578 0.000000 + 4 H 1.016641 2.000270 3.129158 0.000000 + 5 H 1.024000 2.014345 2.391771 1.597319 0.000000 + 6 H 2.021186 1.013980 1.926505 2.116246 2.442746 + 7 H 2.477836 2.018733 1.020586 3.207124 2.063514 + 8 H 2.727161 1.968021 1.011465 3.643859 2.817930 + 6 7 8 + 6 H 0.000000 + 7 H 2.381386 0.000000 + 8 H 2.753986 1.640743 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.58D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.158094 -0.282407 -0.145814 + 2 7 0 0.012013 0.586021 -0.106858 + 3 7 0 1.197614 -0.139898 0.055040 + 4 1 0 -1.898185 0.207355 0.350127 + 5 1 0 -0.962507 -1.082306 0.462860 + 6 1 0 -0.049699 1.168769 0.720639 + 7 1 0 1.081962 -0.926389 0.695081 + 8 1 0 1.467696 -0.513443 -0.845283 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.9614710 10.2424600 8.9050068 + Leave Link 202 at Wed Nov 27 13:34:29 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.5070796695 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018545917 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.5052250778 Hartrees. + Leave Link 301 at Wed Nov 27 13:34:29 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3687. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.10D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:34:29 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:34:29 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999996 -0.002468 -0.000511 0.000935 Ang= -0.31 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.268367074602 + Leave Link 401 at Wed Nov 27 13:34:29 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258109. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.195886586623 + DIIS: error= 2.26D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.195886586623 IErMin= 1 ErrMin= 2.26D-03 + ErrMax= 2.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 1.09D-03 + IDIUse=3 WtCom= 9.77D-01 WtEn= 2.26D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.764 Goal= None Shift= 0.000 + GapD= 0.764 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.60D-04 MaxDP=6.23D-03 OVMax= 1.25D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.197110284095 Delta-E= -0.001223697473 Rises=F Damp=F + DIIS: error= 4.01D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.197110284095 IErMin= 2 ErrMin= 4.01D-04 + ErrMax= 4.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 1.09D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03 + Coeff-Com: -0.119D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.119D+00 0.112D+01 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=1.02D-04 MaxDP=2.36D-03 DE=-1.22D-03 OVMax= 3.99D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.197171102353 Delta-E= -0.000060818258 Rises=F Damp=F + DIIS: error= 1.37D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.197171102353 IErMin= 3 ErrMin= 1.37D-04 + ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-06 BMatP= 2.88D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 + Coeff-Com: -0.425D-01 0.272D+00 0.771D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.424D-01 0.271D+00 0.771D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=2.21D-05 MaxDP=3.65D-04 DE=-6.08D-05 OVMax= 9.87D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.197175422185 Delta-E= -0.000004319832 Rises=F Damp=F + DIIS: error= 6.10D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.197175422185 IErMin= 4 ErrMin= 6.10D-05 + ErrMax= 6.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 4.26D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.441D-02-0.942D-01 0.312D+00 0.778D+00 + Coeff: 0.441D-02-0.942D-01 0.312D+00 0.778D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=1.44D-05 MaxDP=2.77D-04 DE=-4.32D-06 OVMax= 5.95D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.197176753336 Delta-E= -0.000001331151 Rises=F Damp=F + DIIS: error= 1.82D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.197176753336 IErMin= 5 ErrMin= 1.82D-05 + ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-08 BMatP= 1.22D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.580D-02-0.589D-01 0.229D-01 0.246D+00 0.784D+00 + Coeff: 0.580D-02-0.589D-01 0.229D-01 0.246D+00 0.784D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=5.12D-06 MaxDP=9.11D-05 DE=-1.33D-06 OVMax= 1.84D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.197174223686 Delta-E= 0.000002529651 Rises=F Damp=F + DIIS: error= 2.61D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.197174223686 IErMin= 1 ErrMin= 2.61D-05 + ErrMax= 2.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-08 BMatP= 6.61D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=5.12D-06 MaxDP=9.11D-05 DE= 2.53D-06 OVMax= 7.12D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.197174264709 Delta-E= -0.000000041023 Rises=F Damp=F + DIIS: error= 2.71D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.197174264709 IErMin= 2 ErrMin= 2.71D-06 + ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 6.61D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.131D-01 0.101D+01 + Coeff: -0.131D-01 0.101D+01 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=7.84D-07 MaxDP=1.36D-05 DE=-4.10D-08 OVMax= 2.55D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.197174266260 Delta-E= -0.000000001552 Rises=F Damp=F + DIIS: error= 2.59D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.197174266260 IErMin= 3 ErrMin= 2.59D-06 + ErrMax= 2.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 2.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.367D-01 0.471D+00 0.566D+00 + Coeff: -0.367D-01 0.471D+00 0.566D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=2.52D-07 MaxDP=4.50D-06 DE=-1.55D-09 OVMax= 1.12D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.197174267581 Delta-E= -0.000000001321 Rises=F Damp=F + DIIS: error= 3.97D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.197174267581 IErMin= 4 ErrMin= 3.97D-07 + ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-11 BMatP= 1.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-02-0.448D-01 0.326D-01 0.101D+01 + Coeff: -0.126D-02-0.448D-01 0.326D-01 0.101D+01 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=1.72D-07 MaxDP=3.71D-06 DE=-1.32D-09 OVMax= 7.34D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.197174267663 Delta-E= -0.000000000082 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.197174267663 IErMin= 5 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 3.15D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.529D-02-0.922D-01-0.714D-01 0.405D+00 0.754D+00 + Coeff: 0.529D-02-0.922D-01-0.714D-01 0.405D+00 0.754D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=7.30D-08 MaxDP=1.44D-06 DE=-8.21D-11 OVMax= 2.97D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.197174267681 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 4.65D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.197174267681 IErMin= 6 ErrMin= 4.65D-08 + ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-13 BMatP= 1.00D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.173D-02-0.217D-01-0.244D-01-0.170D-01 0.232D+00 0.829D+00 + Coeff: 0.173D-02-0.217D-01-0.244D-01-0.170D-01 0.232D+00 0.829D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=2.44D-08 MaxDP=4.74D-07 DE=-1.84D-11 OVMax= 1.01D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -167.197174267682 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.27D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.197174267682 IErMin= 7 ErrMin= 1.27D-08 + ErrMax= 1.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-14 BMatP= 8.54D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.304D-03 0.598D-02 0.399D-02-0.404D-01-0.348D-01 0.112D+00 + Coeff-Com: 0.953D+00 + Coeff: -0.304D-03 0.598D-02 0.399D-02-0.404D-01-0.348D-01 0.112D+00 + Coeff: 0.953D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=5.39D-09 MaxDP=9.93D-08 DE=-4.55D-13 OVMax= 2.26D-07 + + SCF Done: E(RwB97XD) = -167.197174268 A.U. after 12 cycles + NFock= 12 Conv=0.54D-08 -V/T= 2.0044 + KE= 1.664692997493D+02 PE=-5.600923671068D+02 EE= 1.419206680120D+02 + Leave Link 502 at Wed Nov 27 13:34:32 2024, MaxMem= 24159191040 cpu: 36.9 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3687. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:34:32 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:34:32 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:34:33 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-2.23789559D-01-4.51568266D-01 9.03352628D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.002615047 -0.003490111 0.005201709 + 2 7 0.000208729 0.002838909 0.006852437 + 3 7 -0.001227588 -0.002674981 -0.006351667 + 4 1 -0.002177117 0.002590298 -0.006263818 + 5 1 -0.000141722 -0.000171664 -0.000249294 + 6 1 -0.000016393 0.000015754 -0.000011774 + 7 1 0.000737360 0.000852870 0.000811931 + 8 1 0.000001683 0.000038925 0.000010476 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006852437 RMS 0.002907400 + Leave Link 716 at Wed Nov 27 13:34:33 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007193543 RMS 0.002035321 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 14 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .15088D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -8.62D-04 DEPred=-9.07D-04 R= 9.50D-01 + TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 1.4626D+00 6.9289D-01 + Trust test= 9.50D-01 RLast= 2.31D-01 DXMaxT set to 8.70D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.01958 0.02993 0.04195 0.10953 0.14993 + Eigenvalues --- 0.15786 0.20744 0.21589 0.34246 0.35856 + Eigenvalues --- 0.41298 0.43069 0.44464 0.45763 0.46023 + Eigenvalues --- 0.465081000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-4.45319558D-06 EMin= 1.95808275D-02 + Quartic linear search produced a step of -0.03227. + Iteration 1 RMS(Cart)= 0.00235883 RMS(Int)= 0.00001776 + Iteration 2 RMS(Cart)= 0.00000780 RMS(Int)= 0.00001543 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001543 + Iteration 1 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000253 + Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000281 + Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000306 + ITry= 1 IFail=0 DXMaxC= 5.91D-03 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.75462 -0.00016 0.00022 -0.00171 -0.00149 2.75313 + R2 1.92117 0.00008 0.00002 -0.00023 -0.00021 1.92096 + R3 1.93508 -0.00006 -0.00012 -0.00052 -0.00063 1.93445 + R4 2.64482 0.00030 0.00001 0.00132 0.00133 2.64615 + R5 1.91614 0.00000 -0.00004 0.00007 0.00003 1.91617 + R6 1.92863 -0.00006 0.00000 -0.00017 -0.00018 1.92845 + R7 1.91139 -0.00003 -0.00002 -0.00007 -0.00008 1.91131 + A1 1.85909 0.00140 0.00103 0.00241 0.00345 1.86254 + A2 1.87148 0.00138 0.00072 0.00259 0.00333 1.87480 + A3 1.79815 0.00279 0.00200 0.00208 0.00412 1.80227 + A4 1.95420 0.00092 0.00070 -0.00115 -0.00044 1.95376 + A5 1.89162 0.00028 -0.00054 0.00012 -0.00038 1.89124 + A6 1.82889 0.00252 0.00181 -0.00280 -0.00099 1.82790 + A7 1.95654 0.00021 0.00002 -0.00058 -0.00056 1.95598 + A8 1.89102 0.00022 -0.00003 -0.00040 -0.00043 1.89059 + A9 1.87956 0.00048 -0.00002 0.00044 0.00042 1.87998 + D1 2.48409 0.00719 0.00000 0.00000 0.00000 2.48409 + D2 0.47537 0.00345 -0.00228 0.00397 0.00167 0.47703 + D3 0.56840 0.00284 -0.00314 -0.00451 -0.00763 0.56077 + D4 -1.44033 -0.00090 -0.00542 -0.00055 -0.00596 -1.44628 + D5 -0.66894 -0.00219 0.00000 0.00000 0.00000 -0.66894 + D6 1.40276 -0.00132 -0.00004 -0.00006 -0.00009 1.40267 + D7 1.37778 0.00010 0.00086 -0.00209 -0.00125 1.37653 + D8 -2.83370 0.00097 0.00083 -0.00215 -0.00134 -2.83504 + Item Value Threshold Converged? + Maximum Force 0.000333 0.000450 YES + RMS Force 0.000151 0.000300 YES + Maximum Displacement 0.005914 0.001800 NO + RMS Displacement 0.002360 0.001200 NO + Predicted change in Energy=-3.525497D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:34:33 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.305330 -0.037787 -0.163637 + 2 7 0 0.056808 0.417989 -0.407324 + 3 7 0 0.991480 -0.610203 -0.234127 + 4 1 0 -1.789019 0.723685 0.304908 + 5 1 0 -1.261043 -0.765385 0.555064 + 6 1 0 0.295073 1.104810 0.299566 + 7 1 0 0.752290 -1.217715 0.550172 + 8 1 0 0.999122 -1.177347 -1.071539 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.456892 0.000000 + 3 N 2.368114 1.400281 0.000000 + 4 H 1.016529 2.001950 3.130653 0.000000 + 5 H 1.023666 2.015763 2.391812 1.599584 0.000000 + 6 H 2.020242 1.013995 1.926417 2.118661 2.446306 + 7 H 2.477005 2.018916 1.020493 3.207404 2.063526 + 8 H 2.726423 1.968308 1.011420 3.644484 2.814942 + 6 7 8 + 6 H 0.000000 + 7 H 2.380331 0.000000 + 8 H 2.753880 1.640885 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.47D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.157613 -0.281918 -0.144991 + 2 7 0 0.011628 0.586402 -0.107147 + 3 7 0 1.197756 -0.139933 0.055106 + 4 1 0 -1.899787 0.205318 0.350095 + 5 1 0 -0.961834 -1.085945 0.457589 + 6 1 0 -0.049533 1.168568 0.720820 + 7 1 0 1.081617 -0.925674 0.695831 + 8 1 0 1.467134 -0.514120 -0.845111 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.9512943 10.2456166 8.9051071 + Leave Link 202 at Wed Nov 27 13:34:33 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.5085377300 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018553865 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.5066823435 Hartrees. + Leave Link 301 at Wed Nov 27 13:34:33 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3687. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.10D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:34:33 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:34:33 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000248 0.000001 -0.000086 Ang= -0.03 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:34:33 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258123. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.197170904965 + DIIS: error= 1.51D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.197170904965 IErMin= 1 ErrMin= 1.51D-04 + ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-06 BMatP= 5.33D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.767 Goal= None Shift= 0.000 + RMSDP=2.59D-05 MaxDP=4.92D-04 OVMax= 7.87D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -167.197176861761 Delta-E= -0.000005956797 Rises=F Damp=F + DIIS: error= 2.62D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.197176861761 IErMin= 2 ErrMin= 2.62D-05 + ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 5.33D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D+00 0.112D+01 + Coeff: -0.120D+00 0.112D+01 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=7.41D-06 MaxDP=2.15D-04 DE=-5.96D-06 OVMax= 2.38D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -167.197177136196 Delta-E= -0.000000274435 Rises=F Damp=F + DIIS: error= 1.11D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.197177136196 IErMin= 3 ErrMin= 1.11D-05 + ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-08 BMatP= 1.42D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.561D-01 0.398D+00 0.658D+00 + Coeff: -0.561D-01 0.398D+00 0.658D+00 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=1.48D-06 MaxDP=3.18D-05 DE=-2.74D-07 OVMax= 5.83D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -167.197177166815 Delta-E= -0.000000030618 Rises=F Damp=F + DIIS: error= 4.96D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.197177166815 IErMin= 4 ErrMin= 4.96D-06 + ErrMax= 4.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-09 BMatP= 3.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.974D-02-0.132D+00 0.222D+00 0.900D+00 + Coeff: 0.974D-02-0.132D+00 0.222D+00 0.900D+00 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=1.11D-06 MaxDP=2.90D-05 DE=-3.06D-08 OVMax= 3.86D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.197177173493 Delta-E= -0.000000006678 Rises=F Damp=F + DIIS: error= 7.90D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.197177173493 IErMin= 5 ErrMin= 7.90D-07 + ErrMax= 7.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 5.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.445D-02-0.469D-01 0.273D-01 0.202D+00 0.814D+00 + Coeff: 0.445D-02-0.469D-01 0.273D-01 0.202D+00 0.814D+00 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=2.39D-07 MaxDP=5.64D-06 DE=-6.68D-09 OVMax= 7.55D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -167.197177173717 Delta-E= -0.000000000225 Rises=F Damp=F + DIIS: error= 2.74D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.197177173717 IErMin= 6 ErrMin= 2.74D-07 + ErrMax= 2.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 1.38D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.584D-04 0.215D-02-0.143D-01-0.452D-01 0.183D+00 0.874D+00 + Coeff: 0.584D-04 0.215D-02-0.143D-01-0.452D-01 0.183D+00 0.874D+00 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=1.12D-07 MaxDP=3.03D-06 DE=-2.25D-10 OVMax= 4.54D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.197177173757 Delta-E= -0.000000000039 Rises=F Damp=F + DIIS: error= 1.09D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.197177173757 IErMin= 7 ErrMin= 1.09D-07 + ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-12 BMatP= 1.90D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.636D-03 0.744D-02-0.767D-02-0.446D-01-0.639D-01 0.304D+00 + Coeff-Com: 0.805D+00 + Coeff: -0.636D-03 0.744D-02-0.767D-02-0.446D-01-0.639D-01 0.304D+00 + Coeff: 0.805D+00 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=4.17D-08 MaxDP=1.21D-06 DE=-3.93D-11 OVMax= 1.71D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -167.197177173760 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.92D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.197177173760 IErMin= 8 ErrMin= 1.92D-08 + ErrMax= 1.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-13 BMatP= 3.78D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.606D-04 0.444D-03 0.817D-03-0.766D-03-0.228D-01-0.444D-01 + Coeff-Com: 0.561D-01 0.101D+01 + Coeff: -0.606D-04 0.444D-03 0.817D-03-0.766D-03-0.228D-01-0.444D-01 + Coeff: 0.561D-01 0.101D+01 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=1.42D-08 MaxDP=3.87D-07 DE=-3.58D-12 OVMax= 6.78D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -167.197177173762 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.33D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -167.197177173762 IErMin= 9 ErrMin= 1.33D-08 + ErrMax= 1.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-14 BMatP= 1.53D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D-04-0.657D-03 0.126D-02 0.470D-02-0.286D-02-0.522D-01 + Coeff-Com: -0.629D-01 0.434D+00 0.679D+00 + Coeff: 0.468D-04-0.657D-03 0.126D-02 0.470D-02-0.286D-02-0.522D-01 + Coeff: -0.629D-01 0.434D+00 0.679D+00 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=3.67D-09 MaxDP=6.92D-08 DE=-1.42D-12 OVMax= 1.75D-07 + + SCF Done: E(RwB97XD) = -167.197177174 A.U. after 9 cycles + NFock= 9 Conv=0.37D-08 -V/T= 2.0044 + KE= 1.664691875576D+02 PE=-5.600960347862D+02 EE= 1.419229877113D+02 + Leave Link 502 at Wed Nov 27 13:34:35 2024, MaxMem= 24159191040 cpu: 36.3 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3687. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:34:36 2024, MaxMem= 24159191040 cpu: 3.0 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:34:36 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:34:37 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-2.25133877D-01-4.55147930D-01 9.01836792D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001951344 -0.003721671 0.004516033 + 2 7 0.000617466 0.002669111 0.007180297 + 3 7 -0.001436983 -0.002340828 -0.006427139 + 4 1 -0.001897598 0.002514227 -0.006068151 + 5 1 0.000028626 0.000022449 0.000004032 + 6 1 0.000005350 0.000070964 -0.000033064 + 7 1 0.000730353 0.000791265 0.000831887 + 8 1 0.000001443 -0.000005518 -0.000003895 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007180297 RMS 0.002847305 + Leave Link 716 at Wed Nov 27 13:34:37 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007003951 RMS 0.001979132 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 14 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .30899D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -2.91D-06 DEPred=-3.53D-06 R= 8.24D-01 + TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 1.4626D+00 3.6282D-02 + Trust test= 8.24D-01 RLast= 1.21D-02 DXMaxT set to 8.70D-01 + ITU= 1 1 0 + Eigenvalues --- 0.01948 0.03130 0.04727 0.11017 0.15185 + Eigenvalues --- 0.15866 0.20713 0.21593 0.34343 0.35893 + Eigenvalues --- 0.41238 0.43066 0.44425 0.45757 0.46027 + Eigenvalues --- 0.464661000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-3.04659881D-06. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 2.91D-06 SmlDif= 1.00D-05 + RMS Error= 0.1313547905D-03 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 0.87783 0.12217 + Iteration 1 RMS(Cart)= 0.00047376 RMS(Int)= 0.00000098 + Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000094 + Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000033 + ITry= 1 IFail=0 DXMaxC= 1.03D-03 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.75313 0.00004 0.00018 -0.00007 0.00011 2.75324 + R2 1.92096 -0.00001 0.00003 -0.00001 0.00001 1.92098 + R3 1.93445 -0.00001 0.00008 -0.00006 0.00002 1.93447 + R4 2.64615 -0.00002 -0.00016 -0.00017 -0.00033 2.64581 + R5 1.91617 0.00003 0.00000 0.00000 -0.00001 1.91617 + R6 1.92845 0.00000 0.00002 -0.00003 0.00000 1.92845 + R7 1.91131 0.00001 0.00001 0.00000 0.00001 1.91131 + A1 1.86254 0.00100 -0.00042 0.00007 -0.00036 1.86219 + A2 1.87480 0.00097 -0.00041 -0.00002 -0.00043 1.87437 + A3 1.80227 0.00268 -0.00050 0.00027 -0.00023 1.80204 + A4 1.95376 0.00096 0.00005 0.00039 0.00044 1.95421 + A5 1.89124 0.00030 0.00005 0.00045 0.00049 1.89173 + A6 1.82790 0.00254 0.00012 0.00069 0.00081 1.82871 + A7 1.95598 0.00024 0.00007 0.00015 0.00022 1.95621 + A8 1.89059 0.00024 0.00005 0.00004 0.00010 1.89069 + A9 1.87998 0.00045 -0.00005 0.00004 -0.00001 1.87997 + D1 2.48409 0.00700 0.00000 0.00000 0.00000 2.48409 + D2 0.47703 0.00321 -0.00020 -0.00131 -0.00152 0.47552 + D3 0.56077 0.00309 0.00093 -0.00032 0.00061 0.56138 + D4 -1.44628 -0.00070 0.00073 -0.00164 -0.00091 -1.44719 + D5 -0.66894 -0.00220 0.00000 0.00000 0.00000 -0.66894 + D6 1.40267 -0.00135 0.00001 0.00017 0.00018 1.40285 + D7 1.37653 0.00013 0.00015 0.00113 0.00128 1.37781 + D8 -2.83504 0.00099 0.00016 0.00130 0.00146 -2.83357 + Item Value Threshold Converged? + Maximum Force 0.000060 0.000450 YES + RMS Force 0.000031 0.000300 YES + Maximum Displacement 0.001027 0.001800 YES + RMS Displacement 0.000474 0.001200 YES + Predicted change in Energy=-1.757027D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4569 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.0165 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0237 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4003 -DE/DX = 0.0 ! + ! R5 R(2,6) 1.014 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0205 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0114 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 106.716 -DE/DX = 0.001 ! + ! A2 A(2,1,5) 107.4183 -DE/DX = 0.001 ! + ! A3 A(4,1,5) 103.2625 -DE/DX = 0.0027 ! + ! A4 A(1,2,3) 111.9424 -DE/DX = 0.001 ! + ! A5 A(1,2,6) 108.3601 -DE/DX = 0.0003 ! + ! A6 A(3,2,6) 104.7312 -DE/DX = 0.0025 ! + ! A7 A(2,3,7) 112.0696 -DE/DX = 0.0002 ! + ! A8 A(2,3,8) 108.323 -DE/DX = 0.0002 ! + ! A9 A(7,3,8) 107.7149 -DE/DX = 0.0004 ! + ! D1 D(4,1,2,3) 142.3277 -DE/DX = 0.007 ! + ! D2 D(4,1,2,6) 27.3321 -DE/DX = 0.0032 ! + ! D3 D(5,1,2,3) 32.1297 -DE/DX = 0.0031 ! + ! D4 D(5,1,2,6) -82.8659 -DE/DX = -0.0007 ! + ! D5 D(1,2,3,7) -38.3276 -DE/DX = -0.0022 ! + ! D6 D(1,2,3,8) 80.3671 -DE/DX = -0.0013 ! + ! D7 D(6,2,3,7) 78.8695 -DE/DX = 0.0001 ! + ! D8 D(6,2,3,8) -162.4358 -DE/DX = 0.001 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02563287 RMS(Int)= 0.01928112 + Iteration 2 RMS(Cart)= 0.00072347 RMS(Int)= 0.01926731 + Iteration 3 RMS(Cart)= 0.00001582 RMS(Int)= 0.01926731 + Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.01926731 + Iteration 1 RMS(Cart)= 0.01147502 RMS(Int)= 0.00904797 + Iteration 2 RMS(Cart)= 0.00535820 RMS(Int)= 0.01009633 + Iteration 3 RMS(Cart)= 0.00259202 RMS(Int)= 0.01123342 + Iteration 4 RMS(Cart)= 0.00128746 RMS(Int)= 0.01190354 + Iteration 5 RMS(Cart)= 0.00065061 RMS(Int)= 0.01226138 + Iteration 6 RMS(Cart)= 0.00033224 RMS(Int)= 0.01244743 + Iteration 7 RMS(Cart)= 0.00017069 RMS(Int)= 0.01254337 + Iteration 8 RMS(Cart)= 0.00008800 RMS(Int)= 0.01259274 + Iteration 9 RMS(Cart)= 0.00004546 RMS(Int)= 0.01261814 + Iteration 10 RMS(Cart)= 0.00002351 RMS(Int)= 0.01263123 + Iteration 11 RMS(Cart)= 0.00001217 RMS(Int)= 0.01263798 + Iteration 12 RMS(Cart)= 0.00000630 RMS(Int)= 0.01264146 + Iteration 13 RMS(Cart)= 0.00000326 RMS(Int)= 0.01264326 + Iteration 14 RMS(Cart)= 0.00000169 RMS(Int)= 0.01264419 + Iteration 15 RMS(Cart)= 0.00000088 RMS(Int)= 0.01264468 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:34:37 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.296613 -0.042654 -0.133804 + 2 7 0 0.067476 0.407751 -0.376909 + 3 7 0 1.009080 -0.619791 -0.242971 + 4 1 0 -1.825400 0.742786 0.237349 + 5 1 0 -1.280892 -0.753038 0.603169 + 6 1 0 0.285602 1.119486 0.311669 + 7 1 0 0.779844 -1.248499 0.527513 + 8 1 0 1.000285 -1.167994 -1.092933 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.456950 0.000000 + 3 N 2.379333 1.400143 0.000000 + 4 H 1.016999 2.018054 3.181447 0.000000 + 5 H 1.023729 2.031275 2.444929 1.633341 0.000000 + 6 H 2.013062 1.014044 1.963703 2.145636 2.458703 + 7 H 2.490598 2.017080 1.020524 3.291916 2.120811 + 8 H 2.731677 1.966163 1.011454 3.661315 2.872755 + 6 7 8 + 6 H 0.000000 + 7 H 2.428624 0.000000 + 8 H 2.777812 1.637352 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.28D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.157835 -0.286935 -0.136728 + 2 7 0 0.013720 0.578226 -0.095997 + 3 7 0 1.209275 -0.135595 0.050655 + 4 1 0 -1.944906 0.231780 0.245034 + 5 1 0 -1.002509 -1.079037 0.492931 + 6 1 0 -0.081788 1.190739 0.706493 + 7 1 0 1.104255 -0.928468 0.684528 + 8 1 0 1.468830 -0.504887 -0.854493 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.5322172 10.1223463 8.8062915 + Leave Link 202 at Wed Nov 27 13:34:37 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.3052932041 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018659753 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.3034272288 Hartrees. + Leave Link 301 at Wed Nov 27 13:34:37 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.21D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:34:37 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:34:37 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999993 0.003267 0.001296 -0.000812 Ang= 0.41 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.270096064440 + Leave Link 401 at Wed Nov 27 13:34:37 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258068. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.196339128937 + DIIS: error= 2.88D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.196339128937 IErMin= 1 ErrMin= 2.88D-03 + ErrMax= 2.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-03 BMatP= 1.52D-03 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.770 Goal= None Shift= 0.000 + GapD= 0.770 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.44D-04 MaxDP=7.90D-03 OVMax= 1.35D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.198126055545 Delta-E= -0.001786926608 Rises=F Damp=F + DIIS: error= 4.05D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.198126055545 IErMin= 2 ErrMin= 4.05D-04 + ErrMax= 4.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-05 BMatP= 1.52D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 + Coeff-Com: -0.140D+00 0.114D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.139D+00 0.114D+01 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=1.03D-04 MaxDP=2.91D-03 DE=-1.79D-03 OVMax= 4.83D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.198221183424 Delta-E= -0.000095127879 Rises=F Damp=F + DIIS: error= 9.75D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.198221183424 IErMin= 3 ErrMin= 9.75D-05 + ErrMax= 9.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 3.90D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.543D-02-0.511D-01 0.106D+01 + Coeff: -0.543D-02-0.511D-01 0.106D+01 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=2.91D-05 MaxDP=6.22D-04 DE=-9.51D-05 OVMax= 1.29D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.198225085604 Delta-E= -0.000003902180 Rises=F Damp=F + DIIS: error= 7.09D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.198225085604 IErMin= 4 ErrMin= 7.09D-05 + ErrMax= 7.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 2.04D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.121D-01-0.144D+00 0.499D+00 0.633D+00 + Coeff: 0.121D-01-0.144D+00 0.499D+00 0.633D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=9.60D-06 MaxDP=1.75D-04 DE=-3.90D-06 OVMax= 3.88D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.198226592793 Delta-E= -0.000001507190 Rises=F Damp=F + DIIS: error= 2.65D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.198226592793 IErMin= 1 ErrMin= 2.65D-05 + ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=9.60D-06 MaxDP=1.75D-04 DE=-1.51D-06 OVMax= 1.76D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -167.198226674165 Delta-E= -0.000000081372 Rises=F Damp=F + DIIS: error= 1.34D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.198226674165 IErMin= 2 ErrMin= 1.34D-05 + ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-08 BMatP= 1.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D+00 0.694D+00 + Coeff: 0.306D+00 0.694D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=1.45D-06 MaxDP=2.74D-05 DE=-8.14D-08 OVMax= 5.49D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.198226699598 Delta-E= -0.000000025434 Rises=F Damp=F + DIIS: error= 5.56D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.198226699598 IErMin= 3 ErrMin= 5.56D-06 + ErrMax= 5.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-09 BMatP= 3.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.377D-01 0.292D+00 0.746D+00 + Coeff: -0.377D-01 0.292D+00 0.746D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=9.24D-07 MaxDP=2.37D-05 DE=-2.54D-08 OVMax= 4.05D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.198226707368 Delta-E= -0.000000007769 Rises=F Damp=F + DIIS: error= 9.29D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.198226707368 IErMin= 4 ErrMin= 9.29D-07 + ErrMax= 9.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 7.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.182D-01-0.146D-01 0.671D-01 0.966D+00 + Coeff: -0.182D-01-0.146D-01 0.671D-01 0.966D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=4.22D-07 MaxDP=1.19D-05 DE=-7.77D-09 OVMax= 1.99D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.198226707987 Delta-E= -0.000000000619 Rises=F Damp=F + DIIS: error= 3.09D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.198226707987 IErMin= 5 ErrMin= 3.09D-07 + ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 1.83D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.582D-02-0.499D-01-0.118D+00 0.473D-01 0.111D+01 + Coeff: 0.582D-02-0.499D-01-0.118D+00 0.473D-01 0.111D+01 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=2.32D-07 MaxDP=6.46D-06 DE=-6.19D-10 OVMax= 1.13D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -167.198226708090 Delta-E= -0.000000000104 Rises=F Damp=F + DIIS: error= 1.20D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.198226708090 IErMin= 6 ErrMin= 1.20D-07 + ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-12 BMatP= 2.61D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.347D-02-0.217D-01-0.551D-01-0.231D-01 0.503D+00 0.593D+00 + Coeff: 0.347D-02-0.217D-01-0.551D-01-0.231D-01 0.503D+00 0.593D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=2.25D-08 MaxDP=4.79D-07 DE=-1.04D-10 OVMax= 1.18D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.198226708093 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 3.04D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.198226708093 IErMin= 7 ErrMin= 3.04D-08 + ErrMax= 3.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-13 BMatP= 4.14D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.551D-03 0.575D-02 0.136D-01-0.127D-01-0.120D+00 0.561D-01 + Coeff-Com: 0.106D+01 + Coeff: -0.551D-03 0.575D-02 0.136D-01-0.127D-01-0.120D+00 0.561D-01 + Coeff: 0.106D+01 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=1.65D-08 MaxDP=3.32D-07 DE=-2.90D-12 OVMax= 8.40D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -167.198226708093 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 9.42D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -167.198226708093 IErMin= 8 ErrMin= 9.42D-09 + ErrMax= 9.42D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-14 BMatP= 2.13D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.347D-03 0.259D-02 0.650D-02-0.109D-02-0.563D-01-0.461D-01 + Coeff-Com: 0.164D+00 0.931D+00 + Coeff: -0.347D-03 0.259D-02 0.650D-02-0.109D-02-0.563D-01-0.461D-01 + Coeff: 0.164D+00 0.931D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=5.34D-09 MaxDP=1.03D-07 DE= 7.96D-13 OVMax= 2.68D-07 + + SCF Done: E(RwB97XD) = -167.198226708 A.U. after 12 cycles + NFock= 12 Conv=0.53D-08 -V/T= 2.0046 + KE= 1.664371193672D+02 PE=-5.596967889924D+02 EE= 1.417580156882D+02 + Leave Link 502 at Wed Nov 27 13:34:39 2024, MaxMem= 24159191040 cpu: 38.6 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:34:40 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:34:40 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:34:41 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-2.75473742D-01-4.18357692D-01 8.52235933D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003381467 -0.007126318 -0.001131314 + 2 7 -0.005433184 0.005321384 0.004065778 + 3 7 -0.005440391 0.000944573 -0.002547959 + 4 1 0.001600997 -0.000513554 -0.004101303 + 5 1 -0.000001631 0.003880197 0.001561093 + 6 1 0.005028811 -0.004125711 0.001345186 + 7 1 0.001018160 0.001012642 0.001268465 + 8 1 -0.000154229 0.000606787 -0.000459947 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007126318 RMS 0.003293827 + Leave Link 716 at Wed Nov 27 13:34:41 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005125934 RMS 0.002604069 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 15 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .25984D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.01933 0.03105 0.04696 0.11126 0.15177 + Eigenvalues --- 0.15894 0.20720 0.21581 0.34379 0.35954 + Eigenvalues --- 0.41233 0.43068 0.44420 0.45755 0.46024 + Eigenvalues --- 0.464631000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.51644082D-03 EMin= 1.93338784D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.03284650 RMS(Int)= 0.00145975 + Iteration 2 RMS(Cart)= 0.00119524 RMS(Int)= 0.00045389 + Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00045388 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045388 + Iteration 1 RMS(Cart)= 0.00011275 RMS(Int)= 0.00008007 + Iteration 2 RMS(Cart)= 0.00004488 RMS(Int)= 0.00008913 + Iteration 3 RMS(Cart)= 0.00001822 RMS(Int)= 0.00009717 + Iteration 4 RMS(Cart)= 0.00000762 RMS(Int)= 0.00010104 + Iteration 5 RMS(Cart)= 0.00000331 RMS(Int)= 0.00010275 + Iteration 6 RMS(Cart)= 0.00000150 RMS(Int)= 0.00010351 + Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00010384 + ITry= 1 IFail=0 DXMaxC= 6.73D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.75324 -0.00411 0.00000 -0.00984 -0.00984 2.74339 + R2 1.92185 -0.00273 0.00000 -0.00143 -0.00143 1.92042 + R3 1.93457 -0.00157 0.00000 0.00189 0.00189 1.93645 + R4 2.64589 -0.00513 0.00000 0.00154 0.00154 2.64743 + R5 1.91626 -0.00090 0.00000 0.00058 0.00058 1.91685 + R6 1.92851 0.00010 0.00000 -0.00019 -0.00019 1.92833 + R7 1.91137 0.00006 0.00000 0.00030 0.00030 1.91167 + A1 1.88488 -0.00218 0.00000 -0.02454 -0.02497 1.85991 + A2 1.89680 -0.00068 0.00000 -0.01566 -0.01608 1.88072 + A3 1.85582 0.00047 0.00000 -0.04797 -0.04905 1.80677 + A4 1.96796 -0.00396 0.00000 -0.02116 -0.02158 1.94638 + A5 1.88081 0.00495 0.00000 0.01630 0.01499 1.89580 + A6 1.88124 -0.00236 0.00000 -0.05474 -0.05498 1.82625 + A7 1.95334 0.00056 0.00000 -0.00132 -0.00141 1.95193 + A8 1.88760 -0.00068 0.00000 0.00039 0.00030 1.88790 + A9 1.87401 0.00108 0.00000 0.00227 0.00208 1.87609 + D1 2.62371 0.00177 0.00000 0.00000 0.00000 2.62371 + D2 0.54973 0.00381 0.00000 0.06970 0.07030 0.62004 + D3 0.61737 0.00271 0.00000 0.07728 0.07650 0.69388 + D4 -1.45661 0.00475 0.00000 0.14698 0.14681 -1.30980 + D5 -0.66895 -0.00238 0.00000 0.00000 0.00000 -0.66895 + D6 1.39184 -0.00116 0.00000 0.00226 0.00192 1.39376 + D7 1.40478 -0.00016 0.00000 -0.02833 -0.02750 1.37729 + D8 -2.81761 0.00106 0.00000 -0.02607 -0.02558 -2.84319 + Item Value Threshold Converged? + Maximum Force 0.005152 0.000450 NO + RMS Force 0.002598 0.000300 NO + Maximum Displacement 0.067329 0.001800 NO + RMS Displacement 0.032776 0.001200 NO + Predicted change in Energy=-7.849345D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:34:41 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.293194 -0.061770 -0.151569 + 2 7 0 0.057064 0.416507 -0.387382 + 3 7 0 0.998429 -0.611292 -0.245453 + 4 1 0 -1.819125 0.725562 0.217552 + 5 1 0 -1.259567 -0.717409 0.635243 + 6 1 0 0.295415 1.084347 0.337936 + 7 1 0 0.761623 -1.239437 0.523069 + 8 1 0 0.998737 -1.158460 -1.096315 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.451741 0.000000 + 3 N 2.358458 1.400958 0.000000 + 4 H 1.016241 1.995381 3.152802 0.000000 + 5 H 1.024727 2.016195 2.425991 1.603040 0.000000 + 6 H 2.019128 1.014351 1.926075 2.148139 2.398476 + 7 H 2.462582 2.016798 1.020426 3.258040 2.090528 + 8 H 2.710761 1.967195 1.011612 3.635400 2.879715 + 6 7 8 + 6 H 0.000000 + 7 H 2.377309 0.000000 + 8 H 2.753529 1.638653 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.35D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.146471 -0.291788 -0.144258 + 2 7 0 0.008866 0.585978 -0.096571 + 3 7 0 1.199059 -0.138553 0.048956 + 4 1 0 -1.925719 0.233680 0.242267 + 5 1 0 -0.999014 -1.039958 0.540259 + 6 1 0 -0.049921 1.153478 0.742116 + 7 1 0 1.084395 -0.934742 0.676813 + 8 1 0 1.460089 -0.501916 -0.858342 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.0834709 10.2760187 8.9386411 + Leave Link 202 at Wed Nov 27 13:34:41 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.5908189095 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018553769 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.5889635326 Hartrees. + Leave Link 301 at Wed Nov 27 13:34:41 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.13D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:34:41 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:34:41 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999998 -0.001621 -0.000405 0.000817 Ang= -0.21 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.269298373682 + Leave Link 401 at Wed Nov 27 13:34:41 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258109. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.198074585012 + DIIS: error= 2.17D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.198074585012 IErMin= 1 ErrMin= 2.17D-03 + ErrMax= 2.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-04 BMatP= 7.97D-04 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.770 Goal= None Shift= 0.000 + GapD= 0.770 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.83D-04 MaxDP=5.21D-03 OVMax= 1.02D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.198952500817 Delta-E= -0.000877915805 Rises=F Damp=F + DIIS: error= 3.62D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.198952500817 IErMin= 2 ErrMin= 3.62D-04 + ErrMax= 3.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 7.97D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.62D-03 + Coeff-Com: -0.118D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.118D+00 0.112D+01 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=8.09D-05 MaxDP=1.79D-03 DE=-8.78D-04 OVMax= 3.23D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.198994680712 Delta-E= -0.000042179895 Rises=F Damp=F + DIIS: error= 1.37D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.198994680712 IErMin= 3 ErrMin= 1.37D-04 + ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-06 BMatP= 2.02D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 + Coeff-Com: -0.436D-01 0.286D+00 0.758D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.435D-01 0.285D+00 0.758D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=1.79D-05 MaxDP=3.30D-04 DE=-4.22D-05 OVMax= 7.62D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.198997685559 Delta-E= -0.000003004847 Rises=F Damp=F + DIIS: error= 5.15D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.198997685559 IErMin= 4 ErrMin= 5.15D-05 + ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-07 BMatP= 3.16D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.450D-02-0.942D-01 0.305D+00 0.784D+00 + Coeff: 0.450D-02-0.942D-01 0.305D+00 0.784D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=1.94D-04 DE=-3.00D-06 OVMax= 4.84D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.198998611144 Delta-E= -0.000000925585 Rises=F Damp=F + DIIS: error= 1.50D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.198998611144 IErMin= 5 ErrMin= 1.50D-05 + ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-08 BMatP= 8.42D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.537D-02-0.549D-01 0.190D-01 0.235D+00 0.795D+00 + Coeff: 0.537D-02-0.549D-01 0.190D-01 0.235D+00 0.795D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=4.00D-06 MaxDP=6.49D-05 DE=-9.26D-07 OVMax= 1.45D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.198999434658 Delta-E= -0.000000823514 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.198999434658 IErMin= 1 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-08 BMatP= 5.96D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=4.00D-06 MaxDP=6.49D-05 DE=-8.24D-07 OVMax= 5.39D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.198999470290 Delta-E= -0.000000035632 Rises=F Damp=F + DIIS: error= 1.75D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.198999470290 IErMin= 2 ErrMin= 1.75D-06 + ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-10 BMatP= 5.96D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.415D-01 0.104D+01 + Coeff: -0.415D-01 0.104D+01 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=6.65D-07 MaxDP=1.41D-05 DE=-3.56D-08 OVMax= 2.07D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.198999471396 Delta-E= -0.000000001106 Rises=F Damp=F + DIIS: error= 1.31D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.198999471396 IErMin= 3 ErrMin= 1.31D-06 + ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 9.26D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-01 0.400D+00 0.628D+00 + Coeff: -0.280D-01 0.400D+00 0.628D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=2.81D-06 DE=-1.11D-09 OVMax= 7.03D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.198999471741 Delta-E= -0.000000000345 Rises=F Damp=F + DIIS: error= 3.16D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.198999471741 IErMin= 4 ErrMin= 3.16D-07 + ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 3.78D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.328D-02-0.147D-01 0.172D+00 0.846D+00 + Coeff: -0.328D-02-0.147D-01 0.172D+00 0.846D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=1.21D-07 MaxDP=2.24D-06 DE=-3.45D-10 OVMax= 4.71D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.198999471794 Delta-E= -0.000000000054 Rises=F Damp=F + DIIS: error= 1.26D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.198999471794 IErMin= 5 ErrMin= 1.26D-07 + ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-12 BMatP= 3.21D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.379D-02-0.671D-01-0.546D-01 0.188D+00 0.930D+00 + Coeff: 0.379D-02-0.671D-01-0.546D-01 0.188D+00 0.930D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=6.82D-08 MaxDP=1.29D-06 DE=-5.35D-11 OVMax= 2.65D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.198999471804 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 4.26D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.198999471804 IErMin= 6 ErrMin= 4.26D-08 + ErrMax= 4.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-13 BMatP= 3.78D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.155D-02-0.215D-01-0.336D-01-0.163D-01 0.334D+00 0.735D+00 + Coeff: 0.155D-02-0.215D-01-0.336D-01-0.163D-01 0.334D+00 0.735D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=1.55D-08 MaxDP=3.08D-07 DE=-1.03D-11 OVMax= 6.59D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -167.198999471804 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.16D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -167.198999471804 IErMin= 7 ErrMin= 1.16D-08 + ErrMax= 1.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-14 BMatP= 5.80D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.208D-03 0.510D-02-0.287D-03-0.371D-01-0.524D-01 0.202D+00 + Coeff-Com: 0.883D+00 + Coeff: -0.208D-03 0.510D-02-0.287D-03-0.371D-01-0.524D-01 0.202D+00 + Coeff: 0.883D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=5.59D-09 MaxDP=1.16D-07 DE= 2.84D-13 OVMax= 2.45D-07 + + SCF Done: E(RwB97XD) = -167.198999472 A.U. after 12 cycles + NFock= 12 Conv=0.56D-08 -V/T= 2.0044 + KE= 1.664712841921D+02 PE=-5.602710586121D+02 EE= 1.420118114155D+02 + Leave Link 502 at Wed Nov 27 13:34:43 2024, MaxMem= 24159191040 cpu: 37.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:34:43 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:34:43 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:34:44 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-2.80134091D-01-4.12781882D-01 8.75870076D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001778881 -0.003144581 0.005090265 + 2 7 0.000472767 0.002259110 0.007516145 + 3 7 -0.001237716 -0.002213218 -0.006599782 + 4 1 -0.001832898 0.001878561 -0.006585053 + 5 1 -0.000078664 0.000264154 -0.000074011 + 6 1 0.000173100 0.000243994 -0.000057300 + 7 1 0.000725848 0.000718008 0.000717733 + 8 1 -0.000001318 -0.000006028 -0.000007997 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007516145 RMS 0.002906557 + Leave Link 716 at Wed Nov 27 13:34:44 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007394168 RMS 0.002088307 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 15 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .14064D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -7.73D-04 DEPred=-7.85D-04 R= 9.84D-01 + TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 1.4626D+00 6.0652D-01 + Trust test= 9.84D-01 RLast= 2.02D-01 DXMaxT set to 8.70D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.02028 0.03141 0.04677 0.11054 0.15155 + Eigenvalues --- 0.15857 0.20701 0.21573 0.34344 0.35909 + Eigenvalues --- 0.41355 0.43064 0.44489 0.45762 0.45926 + Eigenvalues --- 0.465861000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-3.96830278D-06 EMin= 2.02780519D-02 + Quartic linear search produced a step of -0.00039. + Iteration 1 RMS(Cart)= 0.00185627 RMS(Int)= 0.00000320 + Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000167 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 + Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000037 + ITry= 1 IFail=0 DXMaxC= 4.06D-03 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.74339 0.00020 0.00000 0.00000 0.00000 2.74340 + R2 1.92042 0.00001 0.00000 0.00025 0.00025 1.92066 + R3 1.93645 -0.00023 0.00000 -0.00023 -0.00023 1.93622 + R4 2.64743 0.00016 0.00000 -0.00020 -0.00020 2.64723 + R5 1.91685 0.00016 0.00000 0.00015 0.00015 1.91699 + R6 1.92833 -0.00007 0.00000 -0.00015 -0.00015 1.92817 + R7 1.91167 0.00001 0.00000 0.00003 0.00003 1.91170 + A1 1.85991 0.00109 0.00001 -0.00096 -0.00095 1.85896 + A2 1.88072 0.00112 0.00001 -0.00038 -0.00038 1.88035 + A3 1.80677 0.00267 0.00002 -0.00280 -0.00278 1.80399 + A4 1.94638 0.00131 0.00001 0.00167 0.00167 1.94805 + A5 1.89580 0.00036 -0.00001 0.00238 0.00237 1.89817 + A6 1.82625 0.00261 0.00002 0.00119 0.00121 1.82746 + A7 1.95193 0.00031 0.00000 0.00065 0.00065 1.95258 + A8 1.88790 0.00020 0.00000 -0.00001 -0.00001 1.88789 + A9 1.87609 0.00039 0.00000 -0.00021 -0.00021 1.87588 + D1 2.62371 0.00739 0.00000 0.00000 0.00000 2.62371 + D2 0.62004 0.00330 -0.00003 -0.00377 -0.00380 0.61624 + D3 0.69388 0.00337 -0.00003 0.00379 0.00376 0.69764 + D4 -1.30980 -0.00072 -0.00006 0.00002 -0.00004 -1.30984 + D5 -0.66895 -0.00224 0.00000 0.00000 0.00000 -0.66895 + D6 1.39376 -0.00145 0.00000 0.00011 0.00011 1.39387 + D7 1.37729 0.00034 0.00001 0.00434 0.00435 1.38164 + D8 -2.84319 0.00113 0.00001 0.00445 0.00446 -2.83873 + Item Value Threshold Converged? + Maximum Force 0.000344 0.000450 YES + RMS Force 0.000141 0.000300 YES + Maximum Displacement 0.004058 0.001800 NO + RMS Displacement 0.001855 0.001200 NO + Predicted change in Energy=-1.980054D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:34:44 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.294116 -0.062268 -0.151987 + 2 7 0 0.056625 0.415426 -0.386223 + 3 7 0 0.998891 -0.611527 -0.245181 + 4 1 0 -1.819125 0.725648 0.217564 + 5 1 0 -1.261715 -0.715875 0.636407 + 6 1 0 0.295698 1.085391 0.337005 + 7 1 0 0.762952 -1.241169 0.522275 + 8 1 0 1.000173 -1.157579 -1.096777 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.451743 0.000000 + 3 N 2.359714 1.400853 0.000000 + 4 H 1.016372 1.994801 3.153313 0.000000 + 5 H 1.024606 2.015845 2.428667 1.601288 0.000000 + 6 H 2.020828 1.014430 1.926901 2.148525 2.399945 + 7 H 2.464947 2.017070 1.020345 3.260113 2.094812 + 8 H 2.712213 1.967108 1.011628 3.636272 2.883603 + 6 7 8 + 6 H 0.000000 + 7 H 2.380238 0.000000 + 8 H 2.753712 1.638472 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.53D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.147147 -0.291853 -0.144466 + 2 7 0 0.008855 0.585022 -0.096403 + 3 7 0 1.199612 -0.138404 0.049005 + 4 1 0 -1.925550 0.234920 0.242328 + 5 1 0 -1.001655 -1.038060 0.542429 + 6 1 0 -0.049367 1.155982 0.740067 + 7 1 0 1.086308 -0.934890 0.676602 + 8 1 0 1.461023 -0.501305 -0.858385 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.1303687 10.2652545 8.9325505 + Leave Link 202 at Wed Nov 27 13:34:44 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.5795315773 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018564871 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.5776750901 Hartrees. + Leave Link 301 at Wed Nov 27 13:34:44 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.13D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:34:45 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:34:45 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000367 -0.000013 0.000058 Ang= 0.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:34:45 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258109. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.198998301466 + DIIS: error= 9.60D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.198998301466 IErMin= 1 ErrMin= 9.60D-05 + ErrMax= 9.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 2.51D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.772 Goal= None Shift= 0.000 + RMSDP=1.39D-05 MaxDP=2.11D-04 OVMax= 4.28D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -167.199001148218 Delta-E= -0.000002846753 Rises=F Damp=F + DIIS: error= 1.45D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.199001148218 IErMin= 2 ErrMin= 1.45D-05 + ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-08 BMatP= 2.51D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.133D+00 0.113D+01 + Coeff: -0.133D+00 0.113D+01 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=4.23D-06 MaxDP=7.09D-05 DE=-2.85D-06 OVMax= 1.35D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -167.199001286772 Delta-E= -0.000000138553 Rises=F Damp=F + DIIS: error= 5.63D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.199001286772 IErMin= 3 ErrMin= 5.63D-06 + ErrMax= 5.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-09 BMatP= 6.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.254D-01 0.118D+00 0.908D+00 + Coeff: -0.254D-01 0.118D+00 0.908D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=9.63D-07 MaxDP=2.04D-05 DE=-1.39D-07 OVMax= 2.87D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -167.199001291883 Delta-E= -0.000000005111 Rises=F Damp=F + DIIS: error= 3.05D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.199001291883 IErMin= 4 ErrMin= 3.05D-06 + ErrMax= 3.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 4.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.896D-02-0.123D+00 0.430D+00 0.685D+00 + Coeff: 0.896D-02-0.123D+00 0.430D+00 0.685D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=4.29D-07 MaxDP=6.98D-06 DE=-5.11D-09 OVMax= 1.49D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.199001294040 Delta-E= -0.000000002158 Rises=F Damp=F + DIIS: error= 5.77D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.199001294040 IErMin= 5 ErrMin= 5.77D-07 + ErrMax= 5.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-11 BMatP= 2.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.363D-02-0.368D-01 0.523D-01 0.187D+00 0.794D+00 + Coeff: 0.363D-02-0.368D-01 0.523D-01 0.187D+00 0.794D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=1.16D-07 MaxDP=1.59D-06 DE=-2.16D-09 OVMax= 3.16D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -167.199001294114 Delta-E= -0.000000000074 Rises=F Damp=F + DIIS: error= 1.90D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.199001294114 IErMin= 6 ErrMin= 1.90D-07 + ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-12 BMatP= 6.52D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.114D-03 0.362D-02-0.277D-01-0.174D-01 0.130D+00 0.912D+00 + Coeff: -0.114D-03 0.362D-02-0.277D-01-0.174D-01 0.130D+00 0.912D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=5.21D-08 MaxDP=7.81D-07 DE=-7.36D-11 OVMax= 1.39D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.199001294124 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 6.40D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.199001294124 IErMin= 7 ErrMin= 6.40D-08 + ErrMax= 6.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 4.33D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.493D-03 0.591D-02-0.175D-01-0.284D-01-0.475D-01 0.361D+00 + Coeff-Com: 0.727D+00 + Coeff: -0.493D-03 0.591D-02-0.175D-01-0.284D-01-0.475D-01 0.361D+00 + Coeff: 0.727D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=1.78D-08 MaxDP=2.93D-07 DE=-1.02D-11 OVMax= 5.20D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -167.199001294126 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 9.29D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.199001294126 IErMin= 8 ErrMin= 9.29D-09 + ErrMax= 9.29D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-14 BMatP= 1.06D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.977D-05-0.896D-04 0.154D-02 0.657D-03-0.139D-01-0.638D-01 + Coeff-Com: 0.242D-01 0.105D+01 + Coeff: -0.977D-05-0.896D-04 0.154D-02 0.657D-03-0.139D-01-0.638D-01 + Coeff: 0.242D-01 0.105D+01 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=6.44D-09 MaxDP=1.20D-07 DE=-2.16D-12 OVMax= 2.58D-07 + + SCF Done: E(RwB97XD) = -167.199001294 A.U. after 8 cycles + NFock= 8 Conv=0.64D-08 -V/T= 2.0044 + KE= 1.664706939464D+02 PE=-5.602488950225D+02 EE= 1.420015246918D+02 + Leave Link 502 at Wed Nov 27 13:34:47 2024, MaxMem= 24159191040 cpu: 33.3 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:34:47 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:34:47 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:34:48 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-2.79701606D-01-4.10105505D-01 8.76253075D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001930411 -0.002913366 0.005426193 + 2 7 0.000636496 0.002459850 0.007142241 + 3 7 -0.001390803 -0.002207732 -0.006591737 + 4 1 -0.001850536 0.001920397 -0.006762873 + 5 1 0.000003963 -0.000013652 -0.000033644 + 6 1 -0.000003696 0.000017506 0.000026584 + 7 1 0.000670151 0.000730930 0.000797592 + 8 1 0.000004014 0.000006066 -0.000004357 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007142241 RMS 0.002914444 + Leave Link 716 at Wed Nov 27 13:34:48 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007388021 RMS 0.002076093 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 15 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .17323D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -1.82D-06 DEPred=-1.98D-06 R= 9.20D-01 + TightC=F SS= 1.41D+00 RLast= 9.31D-03 DXNew= 1.4626D+00 2.7944D-02 + Trust test= 9.20D-01 RLast= 9.31D-03 DXMaxT set to 8.70D-01 + ITU= 1 1 0 + Eigenvalues --- 0.02041 0.03122 0.05120 0.11055 0.15150 + Eigenvalues --- 0.15871 0.20658 0.21591 0.34501 0.35704 + Eigenvalues --- 0.41267 0.43061 0.44591 0.45539 0.45840 + Eigenvalues --- 0.462441000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-3.28952558D-06. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 1.82D-06 SmlDif= 1.00D-05 + RMS Error= 0.8405970270D-04 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 0.91443 0.08557 + Iteration 1 RMS(Cart)= 0.00018881 RMS(Int)= 0.00000097 + Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000097 + Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000049 + ITry= 1 IFail=0 DXMaxC= 4.88D-04 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.74340 0.00003 0.00000 0.00013 0.00013 2.74353 + R2 1.92066 -0.00001 -0.00002 -0.00006 -0.00008 1.92059 + R3 1.93622 -0.00002 0.00002 -0.00010 -0.00008 1.93614 + R4 2.64723 0.00001 0.00002 0.00002 0.00004 2.64726 + R5 1.91699 0.00003 -0.00001 0.00008 0.00007 1.91706 + R6 1.92817 -0.00001 0.00001 -0.00005 -0.00004 1.92814 + R7 1.91170 0.00000 0.00000 -0.00001 -0.00001 1.91169 + A1 1.85896 0.00114 0.00008 0.00011 0.00019 1.85915 + A2 1.88035 0.00109 0.00003 0.00005 0.00008 1.88043 + A3 1.80399 0.00284 0.00024 0.00026 0.00049 1.80448 + A4 1.94805 0.00091 -0.00014 0.00000 -0.00014 1.94791 + A5 1.89817 0.00024 -0.00020 0.00003 -0.00017 1.89800 + A6 1.82746 0.00267 -0.00010 0.00011 0.00001 1.82747 + A7 1.95258 0.00020 -0.00006 0.00010 0.00004 1.95262 + A8 1.88789 0.00022 0.00000 0.00001 0.00001 1.88789 + A9 1.87588 0.00044 0.00002 0.00015 0.00016 1.87604 + D1 2.62371 0.00739 0.00000 0.00000 0.00000 2.62372 + D2 0.61624 0.00349 0.00032 -0.00015 0.00017 0.61641 + D3 0.69764 0.00317 -0.00032 -0.00035 -0.00068 0.69696 + D4 -1.30984 -0.00073 0.00000 -0.00051 -0.00051 -1.31035 + D5 -0.66895 -0.00211 0.00000 0.00000 0.00000 -0.66894 + D6 1.39387 -0.00132 -0.00001 0.00024 0.00023 1.39411 + D7 1.38164 0.00019 -0.00037 0.00010 -0.00027 1.38137 + D8 -2.83873 0.00098 -0.00038 0.00034 -0.00004 -2.83877 + Item Value Threshold Converged? + Maximum Force 0.000039 0.000450 YES + RMS Force 0.000017 0.000300 YES + Maximum Displacement 0.000488 0.001800 YES + RMS Displacement 0.000189 0.001200 YES + Predicted change in Energy=-4.425583D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4517 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.0164 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0246 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4009 -DE/DX = 0.0 ! + ! R5 R(2,6) 1.0144 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0203 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0116 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 106.5106 -DE/DX = 0.0011 ! + ! A2 A(2,1,5) 107.736 -DE/DX = 0.0011 ! + ! A3 A(4,1,5) 103.3609 -DE/DX = 0.0028 ! + ! A4 A(1,2,3) 111.6153 -DE/DX = 0.0009 ! + ! A5 A(1,2,6) 108.7573 -DE/DX = 0.0002 ! + ! A6 A(3,2,6) 104.7058 -DE/DX = 0.0027 ! + ! A7 A(2,3,7) 111.8744 -DE/DX = 0.0002 ! + ! A8 A(2,3,8) 108.1679 -DE/DX = 0.0002 ! + ! A9 A(7,3,8) 107.48 -DE/DX = 0.0004 ! + ! D1 D(4,1,2,3) 150.3278 -DE/DX = 0.0074 ! + ! D2 D(4,1,2,6) 35.3078 -DE/DX = 0.0035 ! + ! D3 D(5,1,2,3) 39.9717 -DE/DX = 0.0032 ! + ! D4 D(5,1,2,6) -75.0483 -DE/DX = -0.0007 ! + ! D5 D(1,2,3,7) -38.3277 -DE/DX = -0.0021 ! + ! D6 D(1,2,3,8) 79.863 -DE/DX = -0.0013 ! + ! D7 D(6,2,3,7) 79.1621 -DE/DX = 0.0002 ! + ! D8 D(6,2,3,8) -162.6472 -DE/DX = 0.001 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02541183 RMS(Int)= 0.01926147 + Iteration 2 RMS(Cart)= 0.00073303 RMS(Int)= 0.01924782 + Iteration 3 RMS(Cart)= 0.00001544 RMS(Int)= 0.01924781 + Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.01924781 + Iteration 1 RMS(Cart)= 0.01134783 RMS(Int)= 0.00901784 + Iteration 2 RMS(Cart)= 0.00528758 RMS(Int)= 0.01006248 + Iteration 3 RMS(Cart)= 0.00255342 RMS(Int)= 0.01119261 + Iteration 4 RMS(Cart)= 0.00126661 RMS(Int)= 0.01185705 + Iteration 5 RMS(Cart)= 0.00063943 RMS(Int)= 0.01221116 + Iteration 6 RMS(Cart)= 0.00032627 RMS(Int)= 0.01239496 + Iteration 7 RMS(Cart)= 0.00016751 RMS(Int)= 0.01248959 + Iteration 8 RMS(Cart)= 0.00008631 RMS(Int)= 0.01253823 + Iteration 9 RMS(Cart)= 0.00004456 RMS(Int)= 0.01256323 + Iteration 10 RMS(Cart)= 0.00002303 RMS(Int)= 0.01257610 + Iteration 11 RMS(Cart)= 0.00001191 RMS(Int)= 0.01258273 + Iteration 12 RMS(Cart)= 0.00000616 RMS(Int)= 0.01258615 + Iteration 13 RMS(Cart)= 0.00000319 RMS(Int)= 0.01258791 + Iteration 14 RMS(Cart)= 0.00000165 RMS(Int)= 0.01258882 + Iteration 15 RMS(Cart)= 0.00000085 RMS(Int)= 0.01258929 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:34:48 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.285436 -0.064711 -0.120155 + 2 7 0 0.067593 0.405819 -0.356120 + 3 7 0 1.015429 -0.620742 -0.254490 + 4 1 0 -1.851269 0.736264 0.148421 + 5 1 0 -1.282518 -0.700509 0.683332 + 6 1 0 0.287799 1.100260 0.349928 + 7 1 0 0.789468 -1.269900 0.499610 + 8 1 0 0.998316 -1.148433 -1.117444 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.451815 0.000000 + 3 N 2.370906 1.400910 0.000000 + 4 H 1.016789 2.011414 3.197148 0.000000 + 5 H 1.024616 2.031556 2.483230 1.635213 0.000000 + 6 H 2.013258 1.014516 1.963826 2.179154 2.412431 + 7 H 2.478269 2.015294 1.020358 3.334894 2.156637 + 8 H 2.717455 1.965085 1.011652 3.643436 2.940345 + 6 7 8 + 6 H 0.000000 + 7 H 2.427289 0.000000 + 8 H 2.777523 1.635002 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.19D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.147988 -0.295238 -0.135019 + 2 7 0 0.011276 0.577321 -0.084897 + 3 7 0 1.210704 -0.134924 0.044059 + 4 1 0 -1.961656 0.252257 0.133410 + 5 1 0 -1.044964 -1.028415 0.573272 + 6 1 0 -0.080333 1.177342 0.728014 + 7 1 0 1.107851 -0.938298 0.664656 + 8 1 0 1.461164 -0.492998 -0.868351 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.6591019 10.1420972 8.8385678 + Leave Link 202 at Wed Nov 27 13:34:48 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.3770346452 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018711596 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.3751634856 Hartrees. + Leave Link 301 at Wed Nov 27 13:34:48 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.25D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:34:48 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:34:48 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999995 0.002689 0.001222 -0.000568 Ang= 0.34 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.271109941731 + Leave Link 401 at Wed Nov 27 13:34:48 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258082. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.198283929213 + DIIS: error= 2.71D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.198283929213 IErMin= 1 ErrMin= 2.71D-03 + ErrMax= 2.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-03 BMatP= 1.50D-03 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.71D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.776 Goal= None Shift= 0.000 + GapD= 0.776 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.50D-04 MaxDP=8.08D-03 OVMax= 1.35D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.200053587620 Delta-E= -0.001769658407 Rises=F Damp=F + DIIS: error= 3.69D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.200053587620 IErMin= 2 ErrMin= 3.69D-04 + ErrMax= 3.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-05 BMatP= 1.50D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.69D-03 + Coeff-Com: -0.140D+00 0.114D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.140D+00 0.114D+01 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=1.04D-04 MaxDP=2.95D-03 DE=-1.77D-03 OVMax= 4.82D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.200147655153 Delta-E= -0.000094067532 Rises=F Damp=F + DIIS: error= 9.87D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.200147655153 IErMin= 3 ErrMin= 9.87D-05 + ErrMax= 9.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 3.85D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.302D-02-0.718D-01 0.107D+01 + Coeff: -0.302D-02-0.718D-01 0.107D+01 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=2.85D-05 MaxDP=6.37D-04 DE=-9.41D-05 OVMax= 1.27D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.200151470653 Delta-E= -0.000003815500 Rises=F Damp=F + DIIS: error= 6.49D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.200151470653 IErMin= 4 ErrMin= 6.49D-05 + ErrMax= 6.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-07 BMatP= 1.88D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.117D-01-0.140D+00 0.491D+00 0.637D+00 + Coeff: 0.117D-01-0.140D+00 0.491D+00 0.637D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=8.89D-06 MaxDP=1.65D-04 DE=-3.82D-06 OVMax= 3.64D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.200152756603 Delta-E= -0.000001285951 Rises=F Damp=F + DIIS: error= 2.06D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.200152756603 IErMin= 1 ErrMin= 2.06D-05 + ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=8.89D-06 MaxDP=1.65D-04 DE=-1.29D-06 OVMax= 1.68D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -167.200152830414 Delta-E= -0.000000073810 Rises=F Damp=F + DIIS: error= 1.53D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.200152830414 IErMin= 2 ErrMin= 1.53D-05 + ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-08 BMatP= 1.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.345D+00 0.655D+00 + Coeff: 0.345D+00 0.655D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=1.43D-06 MaxDP=2.52D-05 DE=-7.38D-08 OVMax= 5.50D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.200152862341 Delta-E= -0.000000031927 Rises=F Damp=F + DIIS: error= 5.16D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.200152862341 IErMin= 3 ErrMin= 5.16D-06 + ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-09 BMatP= 4.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.336D-01 0.254D+00 0.780D+00 + Coeff: -0.336D-01 0.254D+00 0.780D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=8.99D-07 MaxDP=2.35D-05 DE=-3.19D-08 OVMax= 3.94D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.200152869412 Delta-E= -0.000000007071 Rises=F Damp=F + DIIS: error= 8.29D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.200152869412 IErMin= 4 ErrMin= 8.29D-07 + ErrMax= 8.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 6.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D-01-0.125D-01 0.697D-01 0.961D+00 + Coeff: -0.180D-01-0.125D-01 0.697D-01 0.961D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=3.96D-07 MaxDP=1.12D-05 DE=-7.07D-09 OVMax= 1.88D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.200152869966 Delta-E= -0.000000000553 Rises=F Damp=F + DIIS: error= 3.16D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.200152869966 IErMin= 5 ErrMin= 3.16D-07 + ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 1.64D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.534D-02-0.426D-01-0.122D+00 0.400D-01 0.112D+01 + Coeff: 0.534D-02-0.426D-01-0.122D+00 0.400D-01 0.112D+01 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=2.19D-07 MaxDP=6.13D-06 DE=-5.53D-10 OVMax= 1.07D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -167.200152870058 Delta-E= -0.000000000092 Rises=F Damp=F + DIIS: error= 1.25D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.200152870058 IErMin= 6 ErrMin= 1.25D-07 + ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-12 BMatP= 2.42D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.339D-02-0.191D-01-0.594D-01-0.278D-01 0.523D+00 0.580D+00 + Coeff: 0.339D-02-0.191D-01-0.594D-01-0.278D-01 0.523D+00 0.580D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=2.21D-08 MaxDP=4.68D-07 DE=-9.24D-11 OVMax= 1.16D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.200152870063 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 2.86D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.200152870063 IErMin= 7 ErrMin= 2.86D-08 + ErrMax= 2.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-13 BMatP= 4.36D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.522D-03 0.503D-02 0.144D-01-0.112D-01-0.126D+00 0.384D-01 + Coeff-Com: 0.108D+01 + Coeff: -0.522D-03 0.503D-02 0.144D-01-0.112D-01-0.126D+00 0.384D-01 + Coeff: 0.108D+01 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=1.63D-08 MaxDP=2.88D-07 DE=-4.66D-12 OVMax= 8.13D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -167.200152870064 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 8.01D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.200152870064 IErMin= 8 ErrMin= 8.01D-09 + ErrMax= 8.01D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-14 BMatP= 1.84D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.224D-03 0.124D-02 0.411D-02 0.138D-02-0.340D-01-0.488D-01 + Coeff-Com: -0.995D-02 0.109D+01 + Coeff: -0.224D-03 0.124D-02 0.411D-02 0.138D-02-0.340D-01-0.488D-01 + Coeff: -0.995D-02 0.109D+01 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=5.41D-09 MaxDP=1.07D-07 DE=-1.31D-12 OVMax= 2.68D-07 + + SCF Done: E(RwB97XD) = -167.200152870 A.U. after 12 cycles + NFock= 12 Conv=0.54D-08 -V/T= 2.0046 + KE= 1.664386107734D+02 PE=-5.598528176609D+02 EE= 1.418388905318D+02 + Leave Link 502 at Wed Nov 27 13:34:51 2024, MaxMem= 24159191040 cpu: 38.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:34:51 2024, MaxMem= 24159191040 cpu: 3.0 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:34:51 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:34:52 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-3.27481220D-01-3.79387153D-01 8.22170767D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003576628 -0.006508858 -0.000111882 + 2 7 -0.005835471 0.004974857 0.004325709 + 3 7 -0.005032919 0.000887038 -0.002555133 + 4 1 0.001652205 -0.000883037 -0.004312202 + 5 1 -0.000217775 0.004016193 0.000893854 + 6 1 0.005012832 -0.004096212 0.001042037 + 7 1 0.000997122 0.000969302 0.001155350 + 8 1 -0.000152622 0.000640717 -0.000437734 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006508858 RMS 0.003235852 + Leave Link 716 at Wed Nov 27 13:34:52 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004797592 RMS 0.002535571 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 16 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .25010D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.02025 0.03094 0.05097 0.11159 0.15145 + Eigenvalues --- 0.15902 0.20663 0.21581 0.34544 0.35742 + Eigenvalues --- 0.41261 0.43064 0.44582 0.45537 0.45840 + Eigenvalues --- 0.462401000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.36504388D-03 EMin= 2.02484974D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02968454 RMS(Int)= 0.00123927 + Iteration 2 RMS(Cart)= 0.00104223 RMS(Int)= 0.00037549 + Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00037549 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037549 + Iteration 1 RMS(Cart)= 0.00008825 RMS(Int)= 0.00006205 + Iteration 2 RMS(Cart)= 0.00003471 RMS(Int)= 0.00006905 + Iteration 3 RMS(Cart)= 0.00001383 RMS(Int)= 0.00007515 + Iteration 4 RMS(Cart)= 0.00000563 RMS(Int)= 0.00007801 + Iteration 5 RMS(Cart)= 0.00000237 RMS(Int)= 0.00007924 + Iteration 6 RMS(Cart)= 0.00000103 RMS(Int)= 0.00007976 + Iteration 7 RMS(Cart)= 0.00000047 RMS(Int)= 0.00007999 + ITry= 1 IFail=0 DXMaxC= 7.11D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.74353 -0.00415 0.00000 -0.01026 -0.01026 2.73327 + R2 1.92145 -0.00275 0.00000 -0.00169 -0.00169 1.91976 + R3 1.93624 -0.00179 0.00000 0.00063 0.00063 1.93687 + R4 2.64734 -0.00480 0.00000 0.00115 0.00115 2.64849 + R5 1.91716 -0.00099 0.00000 0.00047 0.00047 1.91763 + R6 1.92820 0.00002 0.00000 -0.00064 -0.00064 1.92756 + R7 1.91175 0.00004 0.00000 0.00023 0.00023 1.91198 + A1 1.88204 -0.00197 0.00000 -0.02385 -0.02426 1.85779 + A2 1.90277 -0.00049 0.00000 -0.01477 -0.01517 1.88760 + A3 1.85799 0.00061 0.00000 -0.04625 -0.04726 1.81073 + A4 1.96196 -0.00332 0.00000 -0.01699 -0.01727 1.94470 + A5 1.88706 0.00475 0.00000 0.01885 0.01792 1.90499 + A6 1.87994 -0.00233 0.00000 -0.05052 -0.05062 1.82932 + A7 1.94979 0.00058 0.00000 -0.00001 -0.00008 1.94971 + A8 1.88483 -0.00071 0.00000 0.00035 0.00027 1.88511 + A9 1.87007 0.00105 0.00000 0.00274 0.00260 1.87267 + D1 2.76334 0.00217 0.00000 0.00000 0.00000 2.76334 + D2 0.69047 0.00395 0.00000 0.06041 0.06097 0.75143 + D3 0.75286 0.00275 0.00000 0.07480 0.07408 0.82694 + D4 -1.32001 0.00453 0.00000 0.13522 0.13505 -1.18496 + D5 -0.66895 -0.00238 0.00000 0.00000 0.00000 -0.66895 + D6 1.38323 -0.00121 0.00000 0.00355 0.00330 1.38654 + D7 1.40810 0.00000 0.00000 -0.01959 -0.01898 1.38912 + D8 -2.82291 0.00117 0.00000 -0.01604 -0.01567 -2.83858 + Item Value Threshold Converged? + Maximum Force 0.004962 0.000450 NO + RMS Force 0.002501 0.000300 NO + Maximum Displacement 0.071092 0.001800 NO + RMS Displacement 0.029572 0.001200 NO + Predicted change in Energy=-7.021732D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:34:52 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.283154 -0.083839 -0.134967 + 2 7 0 0.056329 0.411752 -0.363456 + 3 7 0 1.006485 -0.612933 -0.256296 + 4 1 0 -1.845359 0.719266 0.131469 + 5 1 0 -1.269462 -0.662889 0.710630 + 6 1 0 0.298382 1.067928 0.371795 + 7 1 0 0.776839 -1.263375 0.495123 + 8 1 0 0.999322 -1.137865 -1.121216 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.446385 0.000000 + 3 N 2.353105 1.401520 0.000000 + 4 H 1.015894 1.988952 3.171455 0.000000 + 5 H 1.024949 2.016491 2.473333 1.605440 0.000000 + 6 H 2.021047 1.014766 1.929042 2.185165 2.359803 + 7 H 2.455990 2.015525 1.020021 3.307421 2.143449 + 8 H 2.700621 1.965896 1.011776 3.620823 2.954427 + 6 7 8 + 6 H 0.000000 + 7 H 2.383088 0.000000 + 8 H 2.754255 1.636399 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.19D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.138087 -0.300264 -0.140985 + 2 7 0 0.006454 0.582390 -0.086409 + 3 7 0 1.202136 -0.137219 0.043069 + 4 1 0 -1.943611 0.256282 0.129991 + 5 1 0 -1.049448 -0.985267 0.616270 + 6 1 0 -0.048713 1.147344 0.754741 + 7 1 0 1.093125 -0.942231 0.659928 + 8 1 0 1.455125 -0.490484 -0.870655 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.3506822 10.2682523 8.9540941 + Leave Link 202 at Wed Nov 27 13:34:52 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6368951026 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018638940 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6350312086 Hartrees. + Leave Link 301 at Wed Nov 27 13:34:52 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3689. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.17D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:34:52 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:34:52 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000031 -0.000313 0.000894 Ang= 0.11 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.270176634440 + Leave Link 401 at Wed Nov 27 13:34:52 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258110. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.200090681841 + DIIS: error= 1.99D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.200090681841 IErMin= 1 ErrMin= 1.99D-03 + ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-04 BMatP= 6.54D-04 + IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.777 Goal= None Shift= 0.000 + GapD= 0.777 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.38D-04 MaxDP=4.87D-03 OVMax= 8.85D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.200801828632 Delta-E= -0.000711146791 Rises=F Damp=F + DIIS: error= 3.43D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.200801828632 IErMin= 2 ErrMin= 3.43D-04 + ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 6.54D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 + Coeff-Com: -0.117D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.116D+00 0.112D+01 + Gap= 0.404 Goal= None Shift= 0.000 + RMSDP=6.98D-05 MaxDP=1.61D-03 DE=-7.11D-04 OVMax= 2.77D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.200834778767 Delta-E= -0.000032950136 Rises=F Damp=F + DIIS: error= 1.09D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.200834778767 IErMin= 3 ErrMin= 1.09D-04 + ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 1.62D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 + Coeff-Com: -0.453D-01 0.308D+00 0.737D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.453D-01 0.308D+00 0.738D+00 + Gap= 0.404 Goal= None Shift= 0.000 + RMSDP=1.56D-05 MaxDP=3.40D-04 DE=-3.30D-05 OVMax= 6.36D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.200837284727 Delta-E= -0.000002505960 Rises=F Damp=F + DIIS: error= 4.62D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.200837284727 IErMin= 4 ErrMin= 4.62D-05 + ErrMax= 4.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-07 BMatP= 2.76D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.475D-02-0.953D-01 0.290D+00 0.801D+00 + Coeff: 0.475D-02-0.953D-01 0.290D+00 0.801D+00 + Gap= 0.404 Goal= None Shift= 0.000 + RMSDP=1.00D-05 MaxDP=1.79D-04 DE=-2.51D-06 OVMax= 4.24D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.200838020256 Delta-E= -0.000000735529 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.200838020256 IErMin= 5 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-08 BMatP= 6.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.511D-02-0.528D-01 0.167D-01 0.227D+00 0.804D+00 + Coeff: 0.511D-02-0.528D-01 0.167D-01 0.227D+00 0.804D+00 + Gap= 0.404 Goal= None Shift= 0.000 + RMSDP=3.35D-06 MaxDP=5.22D-05 DE=-7.36D-07 OVMax= 1.20D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.200843450845 Delta-E= -0.000005430589 Rises=F Damp=F + DIIS: error= 1.56D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.200843450845 IErMin= 1 ErrMin= 1.56D-05 + ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-08 BMatP= 6.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.404 Goal= None Shift= 0.000 + RMSDP=3.35D-06 MaxDP=5.22D-05 DE=-5.43D-06 OVMax= 4.27D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.200843486248 Delta-E= -0.000000035403 Rises=F Damp=F + DIIS: error= 1.80D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.200843486248 IErMin= 2 ErrMin= 1.80D-06 + ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-10 BMatP= 6.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.381D-01 0.104D+01 + Coeff: -0.381D-01 0.104D+01 + Gap= 0.404 Goal= None Shift= 0.000 + RMSDP=5.79D-07 MaxDP=1.39D-05 DE=-3.54D-08 OVMax= 1.88D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.200843487096 Delta-E= -0.000000000848 Rises=F Damp=F + DIIS: error= 1.47D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.200843487096 IErMin= 3 ErrMin= 1.47D-06 + ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-10 BMatP= 9.75D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.297D-01 0.450D+00 0.580D+00 + Coeff: -0.297D-01 0.450D+00 0.580D+00 + Gap= 0.404 Goal= None Shift= 0.000 + RMSDP=1.39D-07 MaxDP=2.89D-06 DE=-8.48D-10 OVMax= 5.64D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.200843487528 Delta-E= -0.000000000432 Rises=F Damp=F + DIIS: error= 3.22D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.200843487528 IErMin= 4 ErrMin= 3.22D-07 + ErrMax= 3.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-11 BMatP= 5.48D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.533D-02 0.235D-01 0.170D+00 0.812D+00 + Coeff: -0.533D-02 0.235D-01 0.170D+00 0.812D+00 + Gap= 0.404 Goal= None Shift= 0.000 + RMSDP=1.01D-07 MaxDP=1.79D-06 DE=-4.32D-10 OVMax= 3.83D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.200843487574 Delta-E= -0.000000000046 Rises=F Damp=F + DIIS: error= 1.16D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.200843487574 IErMin= 5 ErrMin= 1.16D-07 + ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-12 BMatP= 3.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.375D-02-0.603D-01-0.682D-01 0.645D-01 0.106D+01 + Coeff: 0.375D-02-0.603D-01-0.682D-01 0.645D-01 0.106D+01 + Gap= 0.404 Goal= None Shift= 0.000 + RMSDP=6.77D-08 MaxDP=1.38D-06 DE=-4.63D-11 OVMax= 2.53D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.200843487582 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 2.00D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.200843487582 IErMin= 6 ErrMin= 2.00D-08 + ErrMax= 2.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-13 BMatP= 2.31D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.374D-03-0.268D-02-0.130D-01-0.559D-01 0.570D-01 0.101D+01 + Coeff: 0.374D-03-0.268D-02-0.130D-01-0.559D-01 0.570D-01 0.101D+01 + Gap= 0.404 Goal= None Shift= 0.000 + RMSDP=1.45D-08 MaxDP=2.67D-07 DE=-7.96D-12 OVMax= 5.60D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -167.200843487580 Delta-E= 0.000000000003 Rises=F Damp=F + DIIS: error= 1.38D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -167.200843487582 IErMin= 7 ErrMin= 1.38D-08 + ErrMax= 1.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-14 BMatP= 1.31D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.184D-03 0.438D-02 0.636D-03-0.302D-01-0.693D-01 0.446D+00 + Coeff-Com: 0.648D+00 + Coeff: -0.184D-03 0.438D-02 0.636D-03-0.302D-01-0.693D-01 0.446D+00 + Coeff: 0.648D+00 + Gap= 0.404 Goal= None Shift= 0.000 + RMSDP=2.61D-09 MaxDP=5.37D-08 DE= 2.67D-12 OVMax= 1.20D-07 + + SCF Done: E(RwB97XD) = -167.200843488 A.U. after 12 cycles + NFock= 12 Conv=0.26D-08 -V/T= 2.0044 + KE= 1.664725448287D+02 PE=-5.603804422964D+02 EE= 1.420720227716D+02 + Leave Link 502 at Wed Nov 27 13:34:55 2024, MaxMem= 24159191040 cpu: 37.1 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3689. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:34:55 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:34:55 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:34:56 2024, MaxMem= 24159191040 cpu: 15.6 + (Enter /usr/local/g09/l716.exe) + Dipole =-3.33586837D-01-3.69081912D-01 8.43090750D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001692351 -0.001937086 0.005853473 + 2 7 0.000633678 0.002198624 0.006673584 + 3 7 -0.001203126 -0.001979364 -0.006311968 + 4 1 -0.001642607 0.001160950 -0.006803040 + 5 1 -0.000095028 -0.000018976 -0.000164773 + 6 1 0.000022288 -0.000112844 -0.000012905 + 7 1 0.000587466 0.000657437 0.000756080 + 8 1 0.000004977 0.000031261 0.000009548 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006803040 RMS 0.002795721 + Leave Link 716 at Wed Nov 27 13:34:56 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007178785 RMS 0.002012131 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 16 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .81437D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -6.91D-04 DEPred=-7.02D-04 R= 9.84D-01 + TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.4626D+00 5.5650D-01 + Trust test= 9.84D-01 RLast= 1.86D-01 DXMaxT set to 8.70D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.02058 0.03196 0.05141 0.11040 0.15160 + Eigenvalues --- 0.15874 0.20662 0.21573 0.34510 0.35726 + Eigenvalues --- 0.41253 0.43063 0.44619 0.45534 0.45826 + Eigenvalues --- 0.461611000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.08762718D-06 EMin= 2.05755719D-02 + Quartic linear search produced a step of -0.00335. + Iteration 1 RMS(Cart)= 0.00077270 RMS(Int)= 0.00000110 + Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000086 + Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008 + ITry= 1 IFail=0 DXMaxC= 1.61D-03 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.73327 0.00014 0.00003 0.00016 0.00019 2.73347 + R2 1.91976 0.00004 0.00001 -0.00002 -0.00001 1.91975 + R3 1.93687 -0.00013 0.00000 -0.00041 -0.00041 1.93646 + R4 2.64849 0.00011 0.00000 0.00062 0.00061 2.64910 + R5 1.91763 -0.00008 0.00000 -0.00012 -0.00012 1.91751 + R6 1.92756 0.00000 0.00000 -0.00001 -0.00001 1.92755 + R7 1.91198 -0.00002 0.00000 -0.00006 -0.00006 1.91192 + A1 1.85779 0.00118 0.00008 0.00061 0.00069 1.85848 + A2 1.88760 0.00127 0.00005 0.00128 0.00133 1.88893 + A3 1.81073 0.00273 0.00016 0.00083 0.00099 1.81172 + A4 1.94470 0.00090 0.00006 -0.00043 -0.00038 1.94432 + A5 1.90499 0.00022 -0.00006 -0.00039 -0.00045 1.90454 + A6 1.82932 0.00250 0.00017 -0.00127 -0.00110 1.82822 + A7 1.94971 0.00014 0.00000 -0.00035 -0.00035 1.94936 + A8 1.88511 0.00019 0.00000 -0.00016 -0.00016 1.88495 + A9 1.87267 0.00042 -0.00001 0.00022 0.00021 1.87288 + D1 2.76334 0.00718 0.00000 0.00000 0.00000 2.76334 + D2 0.75143 0.00349 -0.00020 0.00202 0.00182 0.75325 + D3 0.82694 0.00296 -0.00025 -0.00179 -0.00204 0.82490 + D4 -1.18496 -0.00073 -0.00045 0.00023 -0.00022 -1.18519 + D5 -0.66895 -0.00196 0.00000 0.00000 0.00000 -0.66894 + D6 1.38654 -0.00124 -0.00001 -0.00003 -0.00004 1.38649 + D7 1.38912 0.00022 0.00006 -0.00142 -0.00136 1.38776 + D8 -2.83858 0.00093 0.00005 -0.00146 -0.00141 -2.83999 + Item Value Threshold Converged? + Maximum Force 0.000217 0.000450 YES + RMS Force 0.000081 0.000300 YES + Maximum Displacement 0.001613 0.001800 YES + RMS Displacement 0.000773 0.001200 YES + Predicted change in Energy=-5.487987D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4464 -DE/DX = 0.0001 ! + ! R2 R(1,4) 1.0159 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0249 -DE/DX = -0.0001 ! + ! R4 R(2,3) 1.4015 -DE/DX = 0.0001 ! + ! R5 R(2,6) 1.0148 -DE/DX = -0.0001 ! + ! R6 R(3,7) 1.02 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0118 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 106.4433 -DE/DX = 0.0012 ! + ! A2 A(2,1,5) 108.1518 -DE/DX = 0.0013 ! + ! A3 A(4,1,5) 103.7472 -DE/DX = 0.0027 ! + ! A4 A(1,2,3) 111.4228 -DE/DX = 0.0009 ! + ! A5 A(1,2,6) 109.1476 -DE/DX = 0.0002 ! + ! A6 A(3,2,6) 104.8124 -DE/DX = 0.0025 ! + ! A7 A(2,3,7) 111.7103 -DE/DX = 0.0001 ! + ! A8 A(2,3,8) 108.0087 -DE/DX = 0.0002 ! + ! A9 A(7,3,8) 107.2961 -DE/DX = 0.0004 ! + ! D1 D(4,1,2,3) 158.3277 -DE/DX = 0.0072 ! + ! D2 D(4,1,2,6) 43.054 -DE/DX = 0.0035 ! + ! D3 D(5,1,2,3) 47.3804 -DE/DX = 0.003 ! + ! D4 D(5,1,2,6) -67.8933 -DE/DX = -0.0007 ! + ! D5 D(1,2,3,7) -38.3278 -DE/DX = -0.002 ! + ! D6 D(1,2,3,8) 79.4427 -DE/DX = -0.0012 ! + ! D7 D(6,2,3,7) 79.5907 -DE/DX = 0.0002 ! + ! D8 D(6,2,3,8) -162.6388 -DE/DX = 0.0009 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02515528 RMS(Int)= 0.01922596 + Iteration 2 RMS(Cart)= 0.00074340 RMS(Int)= 0.01921235 + Iteration 3 RMS(Cart)= 0.00001515 RMS(Int)= 0.01921234 + Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.01921234 + Iteration 1 RMS(Cart)= 0.01119273 RMS(Int)= 0.00896928 + Iteration 2 RMS(Cart)= 0.00520151 RMS(Int)= 0.01000768 + Iteration 3 RMS(Cart)= 0.00250729 RMS(Int)= 0.01112745 + Iteration 4 RMS(Cart)= 0.00124226 RMS(Int)= 0.01178395 + Iteration 5 RMS(Cart)= 0.00062664 RMS(Int)= 0.01213306 + Iteration 6 RMS(Cart)= 0.00031954 RMS(Int)= 0.01231393 + Iteration 7 RMS(Cart)= 0.00016397 RMS(Int)= 0.01240692 + Iteration 8 RMS(Cart)= 0.00008444 RMS(Int)= 0.01245465 + Iteration 9 RMS(Cart)= 0.00004357 RMS(Int)= 0.01247916 + Iteration 10 RMS(Cart)= 0.00002251 RMS(Int)= 0.01249176 + Iteration 11 RMS(Cart)= 0.00001163 RMS(Int)= 0.01249824 + Iteration 12 RMS(Cart)= 0.00000602 RMS(Int)= 0.01250158 + Iteration 13 RMS(Cart)= 0.00000311 RMS(Int)= 0.01250330 + Iteration 14 RMS(Cart)= 0.00000161 RMS(Int)= 0.01250419 + Iteration 15 RMS(Cart)= 0.00000083 RMS(Int)= 0.01250465 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:34:56 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.274569 -0.083609 -0.101532 + 2 7 0 0.067699 0.402960 -0.333696 + 3 7 0 1.022094 -0.621648 -0.265979 + 4 1 0 -1.873170 0.721338 0.061812 + 5 1 0 -1.291676 -0.644978 0.755646 + 6 1 0 0.292429 1.082869 0.385288 + 7 1 0 0.802026 -1.289985 0.472525 + 8 1 0 0.994549 -1.128900 -1.140981 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.446491 0.000000 + 3 N 2.364570 1.401883 0.000000 + 4 H 1.016338 2.006182 3.208365 0.000000 + 5 H 1.024784 2.032915 2.529386 1.639012 0.000000 + 6 H 2.013244 1.014750 1.965181 2.219270 2.373186 + 7 H 2.469237 2.013775 1.020045 3.372058 2.209022 + 8 H 2.705917 1.964015 1.011777 3.618550 3.009685 + 6 7 8 + 6 H 0.000000 + 7 H 2.428525 0.000000 + 8 H 2.777480 1.632917 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.17D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.139739 -0.301841 -0.130432 + 2 7 0 0.009250 0.575131 -0.074919 + 3 7 0 1.212901 -0.134644 0.037862 + 4 1 0 -1.970502 0.264335 0.018633 + 5 1 0 -1.095550 -0.973235 0.642523 + 6 1 0 -0.077836 1.168262 0.743817 + 7 1 0 1.113297 -0.945923 0.648107 + 8 1 0 1.453710 -0.483960 -0.880659 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.8273343 10.1436513 8.8639956 + Leave Link 202 at Wed Nov 27 13:34:56 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.4328818469 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018799546 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.4310018924 Hartrees. + Leave Link 301 at Wed Nov 27 13:34:56 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3687. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.28D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:34:56 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:34:56 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999996 0.002465 0.001181 -0.000274 Ang= 0.31 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.271901957861 + Leave Link 401 at Wed Nov 27 13:34:56 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258082. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.200094797393 + DIIS: error= 2.51D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.200094797393 IErMin= 1 ErrMin= 2.51D-03 + ErrMax= 2.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 1.49D-03 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.783 Goal= None Shift= 0.000 + GapD= 0.783 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.51D-04 MaxDP=8.09D-03 OVMax= 1.35D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.201848706660 Delta-E= -0.001753909267 Rises=F Damp=F + DIIS: error= 3.36D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.201848706660 IErMin= 2 ErrMin= 3.36D-04 + ErrMax= 3.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-05 BMatP= 1.49D-03 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03 + Coeff-Com: -0.141D+00 0.114D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.140D+00 0.114D+01 + Gap= 0.402 Goal= None Shift= 0.000 + RMSDP=1.05D-04 MaxDP=2.94D-03 DE=-1.75D-03 OVMax= 4.82D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.201942095528 Delta-E= -0.000093388869 Rises=F Damp=F + DIIS: error= 1.01D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.201942095528 IErMin= 3 ErrMin= 1.01D-04 + ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 3.81D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 + Coeff-Com: -0.588D-05-0.979D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.587D-05-0.978D-01 0.110D+01 + Gap= 0.403 Goal= None Shift= 0.000 + RMSDP=2.86D-05 MaxDP=6.50D-04 DE=-9.34D-05 OVMax= 1.27D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.201945916980 Delta-E= -0.000003821451 Rises=F Damp=F + DIIS: error= 5.19D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.201945916980 IErMin= 4 ErrMin= 5.19D-05 + ErrMax= 5.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-07 BMatP= 1.72D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-01-0.134D+00 0.471D+00 0.652D+00 + Coeff: 0.113D-01-0.134D+00 0.471D+00 0.652D+00 + Gap= 0.402 Goal= None Shift= 0.000 + RMSDP=8.32D-06 MaxDP=1.57D-04 DE=-3.82D-06 OVMax= 3.45D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.201958479498 Delta-E= -0.000012562519 Rises=F Damp=F + DIIS: error= 2.17D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.201958479498 IErMin= 1 ErrMin= 2.17D-05 + ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.402 Goal= None Shift= 0.000 + RMSDP=8.32D-06 MaxDP=1.57D-04 DE=-1.26D-05 OVMax= 1.58D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -167.201958549245 Delta-E= -0.000000069747 Rises=F Damp=F + DIIS: error= 1.56D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.201958549245 IErMin= 2 ErrMin= 1.56D-05 + ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-08 BMatP= 1.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.364D+00 0.636D+00 + Coeff: 0.364D+00 0.636D+00 + Gap= 0.402 Goal= None Shift= 0.000 + RMSDP=1.46D-06 MaxDP=2.72D-05 DE=-6.97D-08 OVMax= 5.66D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.201958587458 Delta-E= -0.000000038213 Rises=F Damp=F + DIIS: error= 4.82D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.201958587458 IErMin= 3 ErrMin= 4.82D-06 + ErrMax= 4.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-09 BMatP= 5.33D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.364D-01 0.235D+00 0.802D+00 + Coeff: -0.364D-01 0.235D+00 0.802D+00 + Gap= 0.402 Goal= None Shift= 0.000 + RMSDP=8.70D-07 MaxDP=2.24D-05 DE=-3.82D-08 OVMax= 3.79D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.201958594343 Delta-E= -0.000000006885 Rises=F Damp=F + DIIS: error= 7.84D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.201958594343 IErMin= 4 ErrMin= 7.84D-07 + ErrMax= 7.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 6.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.147D-01-0.105D-01 0.518D-01 0.974D+00 + Coeff: -0.147D-01-0.105D-01 0.518D-01 0.974D+00 + Gap= 0.402 Goal= None Shift= 0.000 + RMSDP=3.70D-07 MaxDP=1.01D-05 DE=-6.88D-09 OVMax= 1.74D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.201958594812 Delta-E= -0.000000000469 Rises=F Damp=F + DIIS: error= 3.00D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.201958594812 IErMin= 5 ErrMin= 3.00D-07 + ErrMax= 3.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 1.33D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.517D-02-0.399D-01-0.126D+00 0.839D-01 0.108D+01 + Coeff: 0.517D-02-0.399D-01-0.126D+00 0.839D-01 0.108D+01 + Gap= 0.402 Goal= None Shift= 0.000 + RMSDP=2.00D-07 MaxDP=5.39D-06 DE=-4.69D-10 OVMax= 9.71D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.201958594893 Delta-E= -0.000000000081 Rises=F Damp=F + DIIS: error= 1.32D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.201958594893 IErMin= 6 ErrMin= 1.32D-07 + ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-12 BMatP= 2.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.333D-02-0.178D-01-0.607D-01-0.222D-01 0.506D+00 0.591D+00 + Coeff: 0.333D-02-0.178D-01-0.607D-01-0.222D-01 0.506D+00 0.591D+00 + Gap= 0.402 Goal= None Shift= 0.000 + RMSDP=2.44D-08 MaxDP=5.25D-07 DE=-8.08D-11 OVMax= 1.26D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.201958594901 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 2.58D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.201958594901 IErMin= 7 ErrMin= 2.58D-08 + ErrMax= 2.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-13 BMatP= 4.77D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.478D-03 0.423D-02 0.136D-01-0.162D-01-0.106D+00 0.342D-01 + Coeff-Com: 0.107D+01 + Coeff: -0.478D-03 0.423D-02 0.136D-01-0.162D-01-0.106D+00 0.342D-01 + Coeff: 0.107D+01 + Gap= 0.402 Goal= None Shift= 0.000 + RMSDP=1.47D-08 MaxDP=2.56D-07 DE=-8.73D-12 OVMax= 7.38D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -167.201958594901 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 7.76D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -167.201958594901 IErMin= 8 ErrMin= 7.76D-09 + ErrMax= 7.76D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-14 BMatP= 1.65D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.289D-03 0.178D-02 0.609D-02-0.108D-02-0.481D-01-0.402D-01 + Coeff-Com: 0.146D+00 0.936D+00 + Coeff: -0.289D-03 0.178D-02 0.609D-02-0.108D-02-0.481D-01-0.402D-01 + Coeff: 0.146D+00 0.936D+00 + Gap= 0.402 Goal= None Shift= 0.000 + RMSDP=4.38D-09 MaxDP=9.00D-08 DE= 7.39D-13 OVMax= 2.18D-07 + + SCF Done: E(RwB97XD) = -167.201958595 A.U. after 12 cycles + NFock= 12 Conv=0.44D-08 -V/T= 2.0046 + KE= 1.664405662190D+02 PE=-5.599827746319D+02 EE= 1.419092479256D+02 + Leave Link 502 at Wed Nov 27 13:34:59 2024, MaxMem= 24159191040 cpu: 39.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3687. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:34:59 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:34:59 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:35:00 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-3.78836528D-01-3.44524707D-01 7.85188452D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003425128 -0.005542001 0.000435170 + 2 7 -0.006160486 0.004398597 0.004199174 + 3 7 -0.004521721 0.000916051 -0.002211535 + 4 1 0.001818338 -0.001364502 -0.003992920 + 5 1 -0.000355948 0.004030243 0.000228796 + 6 1 0.004970906 -0.004029567 0.000728526 + 7 1 0.000957864 0.000924020 0.001030366 + 8 1 -0.000134081 0.000667158 -0.000417576 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006160486 RMS 0.003070186 + Leave Link 716 at Wed Nov 27 13:35:00 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004532534 RMS 0.002421800 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 17 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .23861D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.02042 0.03167 0.05115 0.11140 0.15152 + Eigenvalues --- 0.15900 0.20667 0.21561 0.34549 0.35763 + Eigenvalues --- 0.41246 0.43066 0.44608 0.45532 0.45825 + Eigenvalues --- 0.461581000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.20602013D-03 EMin= 2.04248849D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02667577 RMS(Int)= 0.00099846 + Iteration 2 RMS(Cart)= 0.00085564 RMS(Int)= 0.00030704 + Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00030704 + Iteration 1 RMS(Cart)= 0.00007086 RMS(Int)= 0.00005098 + Iteration 2 RMS(Cart)= 0.00002828 RMS(Int)= 0.00005674 + Iteration 3 RMS(Cart)= 0.00001155 RMS(Int)= 0.00006188 + Iteration 4 RMS(Cart)= 0.00000488 RMS(Int)= 0.00006438 + Iteration 5 RMS(Cart)= 0.00000215 RMS(Int)= 0.00006550 + Iteration 6 RMS(Cart)= 0.00000099 RMS(Int)= 0.00006599 + ITry= 1 IFail=0 DXMaxC= 6.82D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.73347 -0.00410 0.00000 -0.01056 -0.01056 2.72291 + R2 1.92060 -0.00279 0.00000 -0.00218 -0.00218 1.91842 + R3 1.93656 -0.00201 0.00000 -0.00059 -0.00059 1.93597 + R4 2.64917 -0.00443 0.00000 0.00145 0.00145 2.65063 + R5 1.91760 -0.00108 0.00000 -0.00009 -0.00009 1.91751 + R6 1.92761 -0.00007 0.00000 -0.00083 -0.00083 1.92677 + R7 1.91198 0.00003 0.00000 0.00010 0.00010 1.91209 + A1 1.88170 -0.00178 0.00000 -0.02139 -0.02173 1.85997 + A2 1.91135 -0.00039 0.00000 -0.01236 -0.01268 1.89867 + A3 1.86460 0.00058 0.00000 -0.04091 -0.04171 1.82289 + A4 1.95858 -0.00261 0.00000 -0.01438 -0.01460 1.94398 + A5 1.89354 0.00453 0.00000 0.01883 0.01805 1.91159 + A6 1.88043 -0.00249 0.00000 -0.04844 -0.04849 1.83195 + A7 1.94655 0.00057 0.00000 0.00014 0.00008 1.94663 + A8 1.88191 -0.00072 0.00000 0.00038 0.00032 1.88223 + A9 1.86687 0.00101 0.00000 0.00352 0.00340 1.87026 + D1 2.90296 0.00208 0.00000 0.00000 0.00000 2.90297 + D2 0.82732 0.00381 0.00000 0.05651 0.05699 0.88430 + D3 0.88038 0.00258 0.00000 0.06680 0.06622 0.94660 + D4 -1.19526 0.00430 0.00000 0.12331 0.12321 -1.07206 + D5 -0.66895 -0.00230 0.00000 0.00000 0.00000 -0.66895 + D6 1.37570 -0.00119 0.00000 0.00458 0.00437 1.38007 + D7 1.41439 0.00012 0.00000 -0.01677 -0.01624 1.39815 + D8 -2.82415 0.00123 0.00000 -0.01219 -0.01187 -2.83602 + Item Value Threshold Converged? + Maximum Force 0.004729 0.000450 NO + RMS Force 0.002386 0.000300 NO + Maximum Displacement 0.068245 0.001800 NO + RMS Displacement 0.026566 0.001200 NO + Predicted change in Energy=-6.176932D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:35:00 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.272595 -0.101393 -0.112870 + 2 7 0 0.056197 0.407593 -0.339682 + 3 7 0 1.014412 -0.614202 -0.267634 + 4 1 0 -1.867979 0.705019 0.047810 + 5 1 0 -1.284064 -0.608864 0.777007 + 6 1 0 0.304017 1.052062 0.403871 + 7 1 0 0.793196 -1.283440 0.469099 + 8 1 0 0.996197 -1.118729 -1.144518 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.440902 0.000000 + 3 N 2.348898 1.402652 0.000000 + 4 H 1.015186 1.985212 3.185597 0.000000 + 5 H 1.024471 2.019030 2.524737 1.612134 0.000000 + 6 H 2.020689 1.014705 1.931843 2.228180 2.328070 + 7 H 2.450187 2.014172 1.019604 3.348628 2.205645 + 8 H 2.691967 1.964948 1.011832 3.598779 3.025196 + 6 7 8 + 6 H 0.000000 + 7 H 2.387074 0.000000 + 8 H 2.754806 1.634656 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.10D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.130857 -0.306588 -0.134618 + 2 7 0 0.004466 0.578829 -0.077363 + 3 7 0 1.205551 -0.136475 0.037385 + 4 1 0 -1.954144 0.268297 0.014735 + 5 1 0 -1.104019 -0.930410 0.677580 + 6 1 0 -0.046685 1.141851 0.765261 + 7 1 0 1.101336 -0.947648 0.646261 + 8 1 0 1.449393 -0.482450 -0.881662 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.6124834 10.2515690 8.9663112 + Leave Link 202 at Wed Nov 27 13:35:00 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6735691499 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018745357 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6716946141 Hartrees. + Leave Link 301 at Wed Nov 27 13:35:00 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3689. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.21D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:35:00 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:35:00 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 0.000886 -0.000221 0.000893 Ang= 0.15 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.270880488321 + Leave Link 401 at Wed Nov 27 13:35:00 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258110. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.201963544531 + DIIS: error= 1.74D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.201963544531 IErMin= 1 ErrMin= 1.74D-03 + ErrMax= 1.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-04 BMatP= 5.29D-04 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.784 Goal= None Shift= 0.000 + GapD= 0.784 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.99D-04 MaxDP=4.15D-03 OVMax= 7.61D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.202530874392 Delta-E= -0.000567329860 Rises=F Damp=F + DIIS: error= 3.18D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.202530874392 IErMin= 2 ErrMin= 3.18D-04 + ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 5.29D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03 + Coeff-Com: -0.114D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.114D+00 0.111D+01 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=5.92D-05 MaxDP=1.31D-03 DE=-5.67D-04 OVMax= 2.36D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.202556264824 Delta-E= -0.000025390432 Rises=F Damp=F + DIIS: error= 1.16D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.202556264824 IErMin= 3 ErrMin= 1.16D-04 + ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 1.31D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 + Coeff-Com: -0.498D-01 0.353D+00 0.697D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.497D-01 0.353D+00 0.697D+00 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=1.35D-05 MaxDP=3.27D-04 DE=-2.54D-05 OVMax= 5.36D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.202558618655 Delta-E= -0.000002353831 Rises=F Damp=F + DIIS: error= 4.34D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.202558618655 IErMin= 4 ErrMin= 4.34D-05 + ErrMax= 4.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-07 BMatP= 2.74D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.471D-02-0.948D-01 0.251D+00 0.840D+00 + Coeff: 0.471D-02-0.948D-01 0.251D+00 0.840D+00 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=9.00D-06 MaxDP=1.60D-04 DE=-2.35D-06 OVMax= 3.78D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.202577007495 Delta-E= -0.000018388840 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.202577007495 IErMin= 1 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-08 BMatP= 8.77D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=9.00D-06 MaxDP=1.60D-04 DE=-1.84D-05 OVMax= 9.66D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.202577065634 Delta-E= -0.000000058139 Rises=F Damp=F + DIIS: error= 6.67D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.202577065634 IErMin= 2 ErrMin= 6.67D-06 + ErrMax= 6.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 8.77D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.164D+00 0.836D+00 + Coeff: 0.164D+00 0.836D+00 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=1.04D-06 MaxDP=1.75D-05 DE=-5.81D-08 OVMax= 4.07D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.202577072390 Delta-E= -0.000000006756 Rises=F Damp=F + DIIS: error= 4.71D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.202577072390 IErMin= 3 ErrMin= 4.71D-06 + ErrMax= 4.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-09 BMatP= 1.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.344D-01 0.408D+00 0.626D+00 + Coeff: -0.344D-01 0.408D+00 0.626D+00 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=5.00D-07 MaxDP=7.98D-06 DE=-6.76D-09 OVMax= 1.74D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.202577077366 Delta-E= -0.000000004976 Rises=F Damp=F + DIIS: error= 6.99D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.202577077366 IErMin= 4 ErrMin= 6.99D-07 + ErrMax= 6.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-11 BMatP= 6.30D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-01 0.324D-01 0.102D+00 0.878D+00 + Coeff: -0.122D-01 0.324D-01 0.102D+00 0.878D+00 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=2.41D-07 MaxDP=4.46D-06 DE=-4.98D-09 OVMax= 9.25D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.202577077577 Delta-E= -0.000000000211 Rises=F Damp=F + DIIS: error= 2.12D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.202577077577 IErMin= 5 ErrMin= 2.12D-07 + ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 8.98D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.443D-02-0.614D-01-0.926D-01 0.432D-01 0.111D+01 + Coeff: 0.443D-02-0.614D-01-0.926D-01 0.432D-01 0.111D+01 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=1.53D-07 MaxDP=2.93D-06 DE=-2.11D-10 OVMax= 6.10D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.202577077617 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 9.07D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.202577077617 IErMin= 6 ErrMin= 9.07D-08 + ErrMax= 9.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 1.21D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.243D-02-0.260D-01-0.421D-01-0.251D-01 0.424D+00 0.666D+00 + Coeff: 0.243D-02-0.260D-01-0.421D-01-0.251D-01 0.424D+00 0.666D+00 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=1.94D-08 MaxDP=4.22D-07 DE=-4.03D-11 OVMax= 8.62D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -167.202577077620 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.67D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.202577077620 IErMin= 7 ErrMin= 1.67D-08 + ErrMax= 1.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 1.64D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.719D-04 0.244D-02 0.314D-02-0.788D-02-0.659D-01 0.143D+00 + Coeff-Com: 0.925D+00 + Coeff: -0.719D-04 0.244D-02 0.314D-02-0.788D-02-0.659D-01 0.143D+00 + Coeff: 0.925D+00 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=8.64D-09 MaxDP=1.78D-07 DE=-2.73D-12 OVMax= 3.45D-07 + + SCF Done: E(RwB97XD) = -167.202577078 A.U. after 11 cycles + NFock= 11 Conv=0.86D-08 -V/T= 2.0044 + KE= 1.664745541184D+02 PE=-5.604753981392D+02 EE= 1.421265723290D+02 + Leave Link 502 at Wed Nov 27 13:35:02 2024, MaxMem= 24159191040 cpu: 36.2 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3689. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:35:03 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:35:03 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:35:04 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-3.85822191D-01-3.33988511D-01 8.03293538D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001065120 -0.001059753 0.005416689 + 2 7 0.000731423 0.001717504 0.006028125 + 3 7 -0.001121427 -0.001599986 -0.005714875 + 4 1 -0.001215259 0.000349569 -0.006266571 + 5 1 -0.000087828 0.000110427 -0.000154135 + 6 1 0.000089965 -0.000111054 0.000019261 + 7 1 0.000531012 0.000563382 0.000673829 + 8 1 0.000006994 0.000029912 -0.000002322 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006266571 RMS 0.002499052 + Leave Link 716 at Wed Nov 27 13:35:04 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006508646 RMS 0.001820553 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 17 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .86926D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -6.18D-04 DEPred=-6.18D-04 R= 1.00D+00 + TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.4626D+00 5.0761D-01 + Trust test= 1.00D+00 RLast= 1.69D-01 DXMaxT set to 8.70D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.02063 0.03198 0.05146 0.11085 0.15153 + Eigenvalues --- 0.15882 0.20664 0.21550 0.34525 0.35783 + Eigenvalues --- 0.41288 0.43066 0.44693 0.45514 0.45810 + Eigenvalues --- 0.461291000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-7.15425532D-07 EMin= 2.06321599D-02 + Quartic linear search produced a step of 0.01294. + Iteration 1 RMS(Cart)= 0.00062898 RMS(Int)= 0.00000409 + Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000406 + Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000104 + Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000115 + ITry= 1 IFail=0 DXMaxC= 1.76D-03 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.72291 0.00027 -0.00014 0.00100 0.00087 2.72377 + R2 1.91842 0.00000 -0.00003 0.00003 0.00000 1.91843 + R3 1.93597 -0.00019 -0.00001 -0.00040 -0.00040 1.93556 + R4 2.65063 0.00007 0.00002 0.00048 0.00049 2.65112 + R5 1.91751 -0.00003 0.00000 -0.00002 -0.00002 1.91750 + R6 1.92677 0.00000 -0.00001 -0.00003 -0.00005 1.92673 + R7 1.91209 -0.00001 0.00000 -0.00005 -0.00005 1.91204 + A1 1.85997 0.00104 -0.00028 0.00004 -0.00025 1.85972 + A2 1.89867 0.00111 -0.00016 0.00062 0.00045 1.89913 + A3 1.82289 0.00239 -0.00054 0.00001 -0.00054 1.82235 + A4 1.94398 0.00088 -0.00019 -0.00008 -0.00027 1.94370 + A5 1.91159 0.00021 0.00023 -0.00052 -0.00030 1.91129 + A6 1.83195 0.00221 -0.00063 -0.00073 -0.00136 1.83059 + A7 1.94663 0.00015 0.00000 -0.00009 -0.00009 1.94654 + A8 1.88223 0.00016 0.00000 -0.00009 -0.00008 1.88215 + A9 1.87026 0.00037 0.00004 0.00026 0.00030 1.87057 + D1 2.90297 0.00651 0.00000 0.00000 0.00000 2.90297 + D2 0.88430 0.00317 0.00074 0.00126 0.00200 0.88630 + D3 0.94660 0.00274 0.00086 -0.00032 0.00053 0.94714 + D4 -1.07206 -0.00059 0.00159 0.00094 0.00253 -1.06953 + D5 -0.66895 -0.00177 0.00000 0.00000 0.00000 -0.66895 + D6 1.38007 -0.00113 0.00006 0.00022 0.00027 1.38034 + D7 1.39815 0.00024 -0.00021 -0.00110 -0.00130 1.39685 + D8 -2.83602 0.00087 -0.00015 -0.00088 -0.00103 -2.83705 + Item Value Threshold Converged? + Maximum Force 0.000275 0.000450 YES + RMS Force 0.000087 0.000300 YES + Maximum Displacement 0.001764 0.001800 YES + RMS Displacement 0.000628 0.001200 YES + Predicted change in Energy=-4.279702D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4409 -DE/DX = 0.0003 ! + ! R2 R(1,4) 1.0152 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0245 -DE/DX = -0.0002 ! + ! R4 R(2,3) 1.4027 -DE/DX = 0.0001 ! + ! R5 R(2,6) 1.0147 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0196 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0118 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 106.5687 -DE/DX = 0.001 ! + ! A2 A(2,1,5) 108.7859 -DE/DX = 0.0011 ! + ! A3 A(4,1,5) 104.4439 -DE/DX = 0.0024 ! + ! A4 A(1,2,3) 111.3817 -DE/DX = 0.0009 ! + ! A5 A(1,2,6) 109.526 -DE/DX = 0.0002 ! + ! A6 A(3,2,6) 104.9628 -DE/DX = 0.0022 ! + ! A7 A(2,3,7) 111.5336 -DE/DX = 0.0001 ! + ! A8 A(2,3,8) 107.8439 -DE/DX = 0.0002 ! + ! A9 A(7,3,8) 107.1582 -DE/DX = 0.0004 ! + ! D1 D(4,1,2,3) 166.3277 -DE/DX = 0.0065 ! + ! D2 D(4,1,2,6) 50.6668 -DE/DX = 0.0032 ! + ! D3 D(5,1,2,3) 54.2364 -DE/DX = 0.0027 ! + ! D4 D(5,1,2,6) -61.4244 -DE/DX = -0.0006 ! + ! D5 D(1,2,3,7) -38.3278 -DE/DX = -0.0018 ! + ! D6 D(1,2,3,8) 79.0719 -DE/DX = -0.0011 ! + ! D7 D(6,2,3,7) 80.108 -DE/DX = 0.0002 ! + ! D8 D(6,2,3,8) -162.4923 -DE/DX = 0.0009 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02487269 RMS(Int)= 0.01917768 + Iteration 2 RMS(Cart)= 0.00075325 RMS(Int)= 0.01916404 + Iteration 3 RMS(Cart)= 0.00001490 RMS(Int)= 0.01916404 + Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.01916404 + Iteration 1 RMS(Cart)= 0.01101933 RMS(Int)= 0.00890712 + Iteration 2 RMS(Cart)= 0.00510708 RMS(Int)= 0.00993742 + Iteration 3 RMS(Cart)= 0.00245819 RMS(Int)= 0.01104456 + Iteration 4 RMS(Cart)= 0.00121714 RMS(Int)= 0.01169185 + Iteration 5 RMS(Cart)= 0.00061380 RMS(Int)= 0.01203535 + Iteration 6 RMS(Cart)= 0.00031295 RMS(Int)= 0.01221305 + Iteration 7 RMS(Cart)= 0.00016056 RMS(Int)= 0.01230429 + Iteration 8 RMS(Cart)= 0.00008267 RMS(Int)= 0.01235107 + Iteration 9 RMS(Cart)= 0.00004264 RMS(Int)= 0.01237507 + Iteration 10 RMS(Cart)= 0.00002202 RMS(Int)= 0.01238740 + Iteration 11 RMS(Cart)= 0.00001138 RMS(Int)= 0.01239374 + Iteration 12 RMS(Cart)= 0.00000588 RMS(Int)= 0.01239700 + Iteration 13 RMS(Cart)= 0.00000304 RMS(Int)= 0.01239869 + Iteration 14 RMS(Cart)= 0.00000157 RMS(Int)= 0.01239955 + Iteration 15 RMS(Cart)= 0.00000081 RMS(Int)= 0.01240000 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:35:04 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.264695 -0.099152 -0.078927 + 2 7 0 0.067900 0.399206 -0.309918 + 3 7 0 1.028758 -0.622542 -0.277434 + 4 1 0 -1.890877 0.698440 -0.021900 + 5 1 0 -1.307244 -0.586711 0.820898 + 6 1 0 0.299347 1.067100 0.418127 + 7 1 0 0.816658 -1.309101 0.445927 + 8 1 0 0.989535 -1.109194 -1.163690 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.441364 0.000000 + 3 N 2.360778 1.402952 0.000000 + 4 H 1.015632 2.002324 3.214741 0.000000 + 5 H 1.024309 2.035141 2.581573 1.643943 0.000000 + 6 H 2.013314 1.014741 1.967419 2.264203 2.340608 + 7 H 2.464037 2.012524 1.019608 3.402914 2.274513 + 8 H 2.697860 1.963061 1.011839 3.587199 3.080060 + 6 7 8 + 6 H 0.000000 + 7 H 2.432018 0.000000 + 8 H 2.777546 1.631171 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.29D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.133526 -0.306764 -0.123338 + 2 7 0 0.007766 0.571723 -0.066394 + 3 7 0 1.215829 -0.134761 0.032287 + 4 1 0 -1.971019 0.267229 -0.097957 + 5 1 0 -1.152765 -0.913006 0.702077 + 6 1 0 -0.074268 1.163680 0.753701 + 7 1 0 1.120445 -0.951353 0.635344 + 8 1 0 1.447127 -0.477940 -0.891049 + --------------------------------------------------------------------- + Rotational constants (GHZ): 42.0401653 10.1248874 8.8807746 + Leave Link 202 at Wed Nov 27 13:35:04 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.4688921606 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018880042 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.4670041564 Hartrees. + Leave Link 301 at Wed Nov 27 13:35:04 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3688. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.32D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:35:04 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:35:04 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999995 0.002970 0.001208 0.000024 Ang= 0.37 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.272452362289 + Leave Link 401 at Wed Nov 27 13:35:04 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258054. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.201692749431 + DIIS: error= 2.29D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.201692749431 IErMin= 1 ErrMin= 2.29D-03 + ErrMax= 2.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 1.48D-03 + IDIUse=3 WtCom= 9.77D-01 WtEn= 2.29D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.790 Goal= None Shift= 0.000 + GapD= 0.790 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.47D-04 MaxDP=7.91D-03 OVMax= 1.35D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.203448854929 Delta-E= -0.001756105498 Rises=F Damp=F + DIIS: error= 3.61D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.203448854929 IErMin= 2 ErrMin= 3.61D-04 + ErrMax= 3.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-05 BMatP= 1.48D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 + Coeff-Com: -0.142D+00 0.114D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.141D+00 0.114D+01 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=1.06D-04 MaxDP=2.88D-03 DE=-1.76D-03 OVMax= 4.85D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.203543024799 Delta-E= -0.000094169870 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.203543024799 IErMin= 3 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 3.81D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: 0.471D-02-0.138D+00 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.470D-02-0.138D+00 0.113D+01 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=2.95D-05 MaxDP=6.62D-04 DE=-9.42D-05 OVMax= 1.29D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.203546972974 Delta-E= -0.000003948174 Rises=F Damp=F + DIIS: error= 3.42D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.203546972974 IErMin= 4 ErrMin= 3.42D-05 + ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-07 BMatP= 1.55D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D-01-0.122D+00 0.415D+00 0.696D+00 + Coeff: 0.107D-01-0.122D+00 0.415D+00 0.696D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=7.76D-06 MaxDP=1.49D-04 DE=-3.95D-06 OVMax= 3.27D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.203563535815 Delta-E= -0.000016562842 Rises=F Damp=F + DIIS: error= 2.27D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.203563535815 IErMin= 1 ErrMin= 2.27D-05 + ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 1.37D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=7.76D-06 MaxDP=1.49D-04 DE=-1.66D-05 OVMax= 1.43D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -167.203563598666 Delta-E= -0.000000062851 Rises=F Damp=F + DIIS: error= 1.69D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.203563598666 IErMin= 2 ErrMin= 1.69D-05 + ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-08 BMatP= 1.37D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.386D+00 0.614D+00 + Coeff: 0.386D+00 0.614D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=1.51D-06 MaxDP=2.83D-05 DE=-6.29D-08 OVMax= 5.90D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.203563646538 Delta-E= -0.000000047872 Rises=F Damp=F + DIIS: error= 4.92D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.203563646538 IErMin= 3 ErrMin= 4.92D-06 + ErrMax= 4.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-09 BMatP= 6.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.402D-01 0.211D+00 0.829D+00 + Coeff: -0.402D-01 0.211D+00 0.829D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=8.30D-07 MaxDP=2.04D-05 DE=-4.79D-08 OVMax= 3.54D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.203563653038 Delta-E= -0.000000006501 Rises=F Damp=F + DIIS: error= 6.44D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.203563653038 IErMin= 4 ErrMin= 6.44D-07 + ErrMax= 6.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 6.51D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.103D-01-0.101D-01 0.218D-01 0.999D+00 + Coeff: -0.103D-01-0.101D-01 0.218D-01 0.999D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=3.36D-07 MaxDP=8.65D-06 DE=-6.50D-09 OVMax= 1.55D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.203563653409 Delta-E= -0.000000000370 Rises=F Damp=F + DIIS: error= 2.88D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.203563653409 IErMin= 5 ErrMin= 2.88D-07 + ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 1.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.487D-02-0.386D-01-0.137D+00 0.227D+00 0.943D+00 + Coeff: 0.487D-02-0.386D-01-0.137D+00 0.227D+00 0.943D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=1.69D-07 MaxDP=4.29D-06 DE=-3.70D-10 OVMax= 8.13D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.203563653476 Delta-E= -0.000000000067 Rises=F Damp=F + DIIS: error= 1.28D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.203563653476 IErMin= 6 ErrMin= 1.28D-07 + ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-12 BMatP= 2.56D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.314D-02-0.157D-01-0.608D-01 0.106D-03 0.411D+00 0.662D+00 + Coeff: 0.314D-02-0.157D-01-0.608D-01 0.106D-03 0.411D+00 0.662D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=3.20D-08 MaxDP=7.17D-07 DE=-6.70D-11 OVMax= 1.59D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.203563653482 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 2.43D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.203563653482 IErMin= 7 ErrMin= 2.43D-08 + ErrMax= 2.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-13 BMatP= 4.49D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.206D-03 0.226D-02 0.824D-02-0.235D-01-0.480D-01 0.487D-01 + Coeff-Com: 0.101D+01 + Coeff: -0.206D-03 0.226D-02 0.824D-02-0.235D-01-0.480D-01 0.487D-01 + Coeff: 0.101D+01 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=1.21D-08 MaxDP=2.14D-07 DE=-5.97D-12 OVMax= 6.05D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -167.203563653484 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.17D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.203563653484 IErMin= 8 ErrMin= 1.17D-08 + ErrMax= 1.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-14 BMatP= 1.40D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.380D-03 0.237D-02 0.915D-02-0.920D-02-0.563D-01-0.450D-01 + Coeff-Com: 0.396D+00 0.703D+00 + Coeff: -0.380D-03 0.237D-02 0.915D-02-0.920D-02-0.563D-01-0.450D-01 + Coeff: 0.396D+00 0.703D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=3.50D-09 MaxDP=7.19D-08 DE=-1.93D-12 OVMax= 1.72D-07 + + SCF Done: E(RwB97XD) = -167.203563653 A.U. after 12 cycles + NFock= 12 Conv=0.35D-08 -V/T= 2.0046 + KE= 1.664427205222D+02 PE=-5.600771764719D+02 EE= 1.419638881398D+02 + Leave Link 502 at Wed Nov 27 13:35:06 2024, MaxMem= 24159191040 cpu: 39.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3688. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:35:07 2024, MaxMem= 24159191040 cpu: 3.1 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:35:07 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:35:08 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-4.27693750D-01-3.12531891D-01 7.42635895D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003195906 -0.004519016 0.000580529 + 2 7 -0.006444789 0.003731915 0.003824429 + 3 7 -0.003956548 0.001006418 -0.001680203 + 4 1 0.001974696 -0.001775260 -0.003273665 + 5 1 -0.000445298 0.003964429 -0.000398726 + 6 1 0.004890225 -0.003956032 0.000426494 + 7 1 0.000888322 0.000868148 0.000910795 + 8 1 -0.000102515 0.000679398 -0.000389652 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006444789 RMS 0.002866006 + Leave Link 716 at Wed Nov 27 13:35:08 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004295043 RMS 0.002289069 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 18 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .22736D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.02048 0.03169 0.05120 0.11182 0.15141 + Eigenvalues --- 0.15897 0.20668 0.21537 0.34558 0.35817 + Eigenvalues --- 0.41279 0.43068 0.44681 0.45513 0.45809 + Eigenvalues --- 0.461251000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.08164933D-03 EMin= 2.04821217D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02467043 RMS(Int)= 0.00085376 + Iteration 2 RMS(Cart)= 0.00074376 RMS(Int)= 0.00026035 + Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00026035 + Iteration 1 RMS(Cart)= 0.00005848 RMS(Int)= 0.00004268 + Iteration 2 RMS(Cart)= 0.00002350 RMS(Int)= 0.00004750 + Iteration 3 RMS(Cart)= 0.00000973 RMS(Int)= 0.00005186 + Iteration 4 RMS(Cart)= 0.00000419 RMS(Int)= 0.00005401 + Iteration 5 RMS(Cart)= 0.00000189 RMS(Int)= 0.00005500 + Iteration 6 RMS(Cart)= 0.00000089 RMS(Int)= 0.00005544 + ITry= 1 IFail=0 DXMaxC= 6.70D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.72378 -0.00406 0.00000 -0.01032 -0.01032 2.71346 + R2 1.91927 -0.00280 0.00000 -0.00253 -0.00253 1.91674 + R3 1.93566 -0.00222 0.00000 -0.00171 -0.00171 1.93395 + R4 2.65119 -0.00406 0.00000 0.00169 0.00169 2.65288 + R5 1.91758 -0.00118 0.00000 -0.00053 -0.00053 1.91705 + R6 1.92678 -0.00012 0.00000 -0.00099 -0.00099 1.92578 + R7 1.91210 0.00002 0.00000 0.00000 0.00000 1.91210 + A1 1.88335 -0.00157 0.00000 -0.01950 -0.01979 1.86356 + A2 1.92172 -0.00035 0.00000 -0.01070 -0.01097 1.91074 + A3 1.87430 0.00041 0.00000 -0.03750 -0.03817 1.83613 + A4 1.95809 -0.00192 0.00000 -0.01168 -0.01186 1.94623 + A5 1.90018 0.00430 0.00000 0.01891 0.01827 1.91845 + A6 1.88234 -0.00276 0.00000 -0.04680 -0.04682 1.83552 + A7 1.94373 0.00053 0.00000 0.00032 0.00027 1.94401 + A8 1.87910 -0.00069 0.00000 0.00065 0.00060 1.87970 + A9 1.86448 0.00096 0.00000 0.00426 0.00416 1.86864 + D1 3.04259 0.00168 0.00000 0.00000 0.00000 3.04259 + D2 0.96052 0.00349 0.00000 0.05308 0.05350 1.01402 + D3 1.00194 0.00229 0.00000 0.06199 0.06149 1.06343 + D4 -1.08013 0.00410 0.00000 0.11507 0.11499 -0.96514 + D5 -0.66895 -0.00215 0.00000 0.00000 0.00000 -0.66895 + D6 1.36954 -0.00111 0.00000 0.00572 0.00554 1.37508 + D7 1.42355 0.00019 0.00000 -0.01435 -0.01390 1.40965 + D8 -2.82115 0.00123 0.00000 -0.00862 -0.00836 -2.82950 + Item Value Threshold Converged? + Maximum Force 0.004482 0.000450 NO + RMS Force 0.002274 0.000300 NO + Maximum Displacement 0.067028 0.001800 NO + RMS Displacement 0.024573 0.001200 NO + Predicted change in Energy=-5.525236D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:35:08 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.263498 -0.115873 -0.087438 + 2 7 0 0.056146 0.402481 -0.314734 + 3 7 0 1.022232 -0.615451 -0.279091 + 4 1 0 -1.886407 0.682784 -0.033381 + 5 1 0 -1.304418 -0.551241 0.837836 + 6 1 0 0.311794 1.037383 0.434045 + 7 1 0 0.811282 -1.302795 0.443117 + 8 1 0 0.992251 -1.099240 -1.167271 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.435902 0.000000 + 3 N 2.347524 1.403844 0.000000 + 4 H 1.014294 1.982736 3.194679 0.000000 + 5 H 1.023402 2.022161 2.581656 1.618811 0.000000 + 6 H 2.020764 1.014458 1.935238 2.275152 2.301937 + 7 H 2.448466 2.013091 1.019081 3.383357 2.279655 + 8 H 2.687277 1.964251 1.011837 3.570433 3.097652 + 6 7 8 + 6 H 0.000000 + 7 H 2.392907 0.000000 + 8 H 2.755430 1.633259 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.07D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.125908 -0.311311 -0.126081 + 2 7 0 0.003100 0.574110 -0.069655 + 3 7 0 1.209712 -0.136157 0.032256 + 4 1 0 -1.956057 0.270994 -0.102298 + 5 1 0 -1.164988 -0.869480 0.730815 + 6 1 0 -0.043396 1.140333 0.770796 + 7 1 0 1.111224 -0.951241 0.635966 + 8 1 0 1.444886 -0.477102 -0.890925 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.9218834 10.2123245 8.9684899 + Leave Link 202 at Wed Nov 27 13:35:08 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6859126842 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018833613 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6840293229 Hartrees. + Leave Link 301 at Wed Nov 27 13:35:08 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3689. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.25D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:35:08 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:35:08 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999998 0.001674 -0.000119 0.000905 Ang= 0.22 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.271401490412 + Leave Link 401 at Wed Nov 27 13:35:08 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258082. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.203600668061 + DIIS: error= 1.55D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.203600668061 IErMin= 1 ErrMin= 1.55D-03 + ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-04 BMatP= 4.50D-04 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.55D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.792 Goal= None Shift= 0.000 + GapD= 0.792 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.75D-04 MaxDP=3.59D-03 OVMax= 6.70D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.204079742592 Delta-E= -0.000479074531 Rises=F Damp=F + DIIS: error= 2.95D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.204079742592 IErMin= 2 ErrMin= 2.95D-04 + ErrMax= 2.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 4.50D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 + Coeff-Com: -0.112D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.111D+00 0.111D+01 + Gap= 0.411 Goal= None Shift= 0.000 + RMSDP=5.21D-05 MaxDP=1.08D-03 DE=-4.79D-04 OVMax= 2.06D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.204100554279 Delta-E= -0.000020811687 Rises=F Damp=F + DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.204100554279 IErMin= 3 ErrMin= 1.17D-04 + ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 1.12D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 + Coeff-Com: -0.526D-01 0.384D+00 0.669D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.526D-01 0.384D+00 0.669D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=1.22D-05 MaxDP=3.02D-04 DE=-2.08D-05 OVMax= 4.73D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.204102844333 Delta-E= -0.000002290054 Rises=F Damp=F + DIIS: error= 4.11D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.204102844333 IErMin= 4 ErrMin= 4.11D-05 + ErrMax= 4.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-07 BMatP= 2.74D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.477D-02-0.947D-01 0.220D+00 0.870D+00 + Coeff: 0.477D-02-0.947D-01 0.220D+00 0.870D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=8.24D-06 MaxDP=1.45D-04 DE=-2.29D-06 OVMax= 3.37D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.204122987054 Delta-E= -0.000020142721 Rises=F Damp=F + DIIS: error= 2.60D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.204122987054 IErMin= 1 ErrMin= 2.60D-05 + ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-08 BMatP= 8.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=8.24D-06 MaxDP=1.45D-04 DE=-2.01D-05 OVMax= 8.30D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.204123041484 Delta-E= -0.000000054429 Rises=F Damp=F + DIIS: error= 5.72D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.204123041484 IErMin= 2 ErrMin= 5.72D-06 + ErrMax= 5.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-09 BMatP= 8.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.116D+00 0.884D+00 + Coeff: 0.116D+00 0.884D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=9.83D-07 MaxDP=1.65D-05 DE=-5.44D-08 OVMax= 3.50D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.204123045836 Delta-E= -0.000000004352 Rises=F Damp=F + DIIS: error= 4.81D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.204123045836 IErMin= 3 ErrMin= 4.81D-06 + ErrMax= 4.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-09 BMatP= 9.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.371D-01 0.439D+00 0.598D+00 + Coeff: -0.371D-01 0.439D+00 0.598D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=4.35D-07 MaxDP=8.03D-06 DE=-4.35D-09 OVMax= 1.58D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.204123050214 Delta-E= -0.000000004378 Rises=F Damp=F + DIIS: error= 6.14D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.204123050214 IErMin= 4 ErrMin= 6.14D-07 + ErrMax= 6.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-11 BMatP= 5.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.944D-02 0.260D-01 0.828D-01 0.901D+00 + Coeff: -0.944D-02 0.260D-01 0.828D-01 0.901D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=2.15D-07 MaxDP=4.03D-06 DE=-4.38D-09 OVMax= 8.02D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.204123050373 Delta-E= -0.000000000160 Rises=F Damp=F + DIIS: error= 1.84D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.204123050373 IErMin= 5 ErrMin= 1.84D-07 + ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 6.65D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.438D-02-0.673D-01-0.852D-01 0.115D+00 0.103D+01 + Coeff: 0.438D-02-0.673D-01-0.852D-01 0.115D+00 0.103D+01 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=1.28D-07 MaxDP=2.30D-06 DE=-1.60D-10 OVMax= 4.95D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.204123050403 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 8.19D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.204123050403 IErMin= 6 ErrMin= 8.19D-08 + ErrMax= 8.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 1.05D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.231D-02-0.276D-01-0.382D-01-0.797D-02 0.393D+00 0.678D+00 + Coeff: 0.231D-02-0.276D-01-0.382D-01-0.797D-02 0.393D+00 0.678D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=1.86D-08 MaxDP=4.01D-07 DE=-2.95D-11 OVMax= 8.38D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -167.204123050406 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.65D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.204123050406 IErMin= 7 ErrMin= 1.65D-08 + ErrMax= 1.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-14 BMatP= 1.47D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.170D-03 0.386D-02 0.437D-02-0.123D-01-0.753D-01 0.102D+00 + Coeff-Com: 0.977D+00 + Coeff: -0.170D-03 0.386D-02 0.437D-02-0.123D-01-0.753D-01 0.102D+00 + Coeff: 0.977D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=8.14D-09 MaxDP=1.72D-07 DE=-3.01D-12 OVMax= 3.48D-07 + + SCF Done: E(RwB97XD) = -167.204123050 A.U. after 11 cycles + NFock= 11 Conv=0.81D-08 -V/T= 2.0044 + KE= 1.664763851219D+02 PE=-5.605247854949D+02 EE= 1.421602479998D+02 + Leave Link 502 at Wed Nov 27 13:35:10 2024, MaxMem= 24159191040 cpu: 35.9 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3689. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:35:10 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:35:10 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:35:11 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-4.34621037D-01-3.00829323D-01 7.58663189D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000582271 -0.000254185 0.004706995 + 2 7 0.000777595 0.001263529 0.005222820 + 3 7 -0.001028680 -0.001209193 -0.004969844 + 4 1 -0.000821161 -0.000286418 -0.005470781 + 5 1 -0.000063983 0.000149931 -0.000103743 + 6 1 0.000096546 -0.000142971 0.000029577 + 7 1 0.000450195 0.000457045 0.000588940 + 8 1 0.000007216 0.000022261 -0.000003964 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005470781 RMS 0.002148361 + Leave Link 716 at Wed Nov 27 13:35:11 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005653943 RMS 0.001576807 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 18 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .82995D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -5.59D-04 DEPred=-5.53D-04 R= 1.01D+00 + TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.4626D+00 4.7371D-01 + Trust test= 1.01D+00 RLast= 1.58D-01 DXMaxT set to 8.70D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.02057 0.03157 0.05144 0.11184 0.15135 + Eigenvalues --- 0.15893 0.20670 0.21530 0.34539 0.35841 + Eigenvalues --- 0.41318 0.43068 0.44776 0.45488 0.45806 + Eigenvalues --- 0.461151000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-7.98138947D-07 EMin= 2.05682306D-02 + Quartic linear search produced a step of 0.02451. + Iteration 1 RMS(Cart)= 0.00099062 RMS(Int)= 0.00000674 + Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000663 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000663 + Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000140 + Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000156 + ITry= 1 IFail=0 DXMaxC= 2.70D-03 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.71346 0.00028 -0.00025 0.00140 0.00115 2.71461 + R2 1.91674 -0.00001 -0.00006 0.00011 0.00005 1.91678 + R3 1.93395 -0.00015 -0.00004 -0.00022 -0.00026 1.93369 + R4 2.65288 0.00002 0.00004 0.00034 0.00038 2.65327 + R5 1.91705 -0.00004 -0.00001 -0.00001 -0.00002 1.91703 + R6 1.92578 0.00001 -0.00002 0.00001 -0.00001 1.92577 + R7 1.91210 -0.00001 0.00000 -0.00004 -0.00004 1.91206 + A1 1.86356 0.00089 -0.00049 -0.00027 -0.00076 1.86279 + A2 1.91074 0.00092 -0.00027 0.00009 -0.00018 1.91056 + A3 1.83613 0.00202 -0.00094 -0.00037 -0.00132 1.83481 + A4 1.94623 0.00077 -0.00029 -0.00006 -0.00035 1.94588 + A5 1.91845 0.00017 0.00045 -0.00088 -0.00045 1.91800 + A6 1.83552 0.00188 -0.00115 -0.00042 -0.00157 1.83396 + A7 1.94401 0.00012 0.00001 -0.00004 -0.00003 1.94397 + A8 1.87970 0.00014 0.00001 -0.00003 -0.00002 1.87969 + A9 1.86864 0.00032 0.00010 0.00017 0.00027 1.86891 + D1 3.04259 0.00565 0.00000 0.00000 0.00000 3.04259 + D2 1.01402 0.00278 0.00131 0.00110 0.00242 1.01644 + D3 1.06343 0.00240 0.00151 0.00052 0.00202 1.06544 + D4 -0.96514 -0.00048 0.00282 0.00162 0.00444 -0.96071 + D5 -0.66895 -0.00152 0.00000 0.00000 0.00000 -0.66895 + D6 1.37508 -0.00098 0.00014 0.00016 0.00030 1.37538 + D7 1.40965 0.00022 -0.00034 -0.00134 -0.00167 1.40798 + D8 -2.82950 0.00076 -0.00020 -0.00118 -0.00138 -2.83088 + Item Value Threshold Converged? + Maximum Force 0.000283 0.000450 YES + RMS Force 0.000083 0.000300 YES + Maximum Displacement 0.002698 0.001800 NO + RMS Displacement 0.000990 0.001200 YES + Predicted change in Energy=-6.915902D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:35:11 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.263868 -0.116425 -0.087537 + 2 7 0 0.056079 0.402683 -0.315190 + 3 7 0 1.022402 -0.615298 -0.279354 + 4 1 0 -1.886540 0.682462 -0.033688 + 5 1 0 -1.304838 -0.549814 0.838512 + 6 1 0 0.312021 1.036011 0.434804 + 7 1 0 0.811536 -1.302461 0.443042 + 8 1 0 0.992590 -1.099111 -1.167506 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.436509 0.000000 + 3 N 2.347913 1.404048 0.000000 + 4 H 1.014318 1.982747 3.194757 0.000000 + 5 H 1.023264 2.022466 2.582625 1.617904 0.000000 + 6 H 2.020984 1.014447 1.934292 2.275555 2.300446 + 7 H 2.448570 2.013243 1.019074 3.383313 2.280770 + 8 H 2.687676 1.964403 1.011819 3.570564 3.099033 + 6 7 8 + 6 H 0.000000 + 7 H 2.391241 0.000000 + 8 H 2.754871 1.633400 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 5.86D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.126177 -0.311446 -0.126185 + 2 7 0 0.003277 0.574394 -0.069793 + 3 7 0 1.209831 -0.136353 0.032256 + 4 1 0 -1.955922 0.271478 -0.102466 + 5 1 0 -1.166223 -0.867992 0.731559 + 6 1 0 -0.042463 1.138894 0.771842 + 7 1 0 1.111021 -0.951337 0.636037 + 8 1 0 1.445069 -0.477205 -0.890923 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.9063566 10.2085456 8.9659290 + Leave Link 202 at Wed Nov 27 13:35:11 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6738957329 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018836220 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6720121109 Hartrees. + Leave Link 301 at Wed Nov 27 13:35:11 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3689. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.25D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:35:12 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:35:12 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000012 0.000010 0.000102 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:35:12 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258082. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.204122764540 + DIIS: error= 6.69D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.204122764540 IErMin= 1 ErrMin= 6.69D-05 + ErrMax= 6.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-07 BMatP= 8.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.793 Goal= None Shift= 0.000 + RMSDP=7.95D-06 MaxDP=1.23D-04 OVMax= 3.14D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -167.204123698304 Delta-E= -0.000000933764 Rises=F Damp=F + DIIS: error= 1.25D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.204123698304 IErMin= 2 ErrMin= 1.25D-05 + ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 8.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.115D+00 0.111D+01 + Coeff: -0.115D+00 0.111D+01 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=2.56D-06 MaxDP=4.37D-05 DE=-9.34D-07 OVMax= 9.46D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -167.204123742308 Delta-E= -0.000000044004 Rises=F Damp=F + DIIS: error= 3.53D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.204123742308 IErMin= 3 ErrMin= 3.53D-06 + ErrMax= 3.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-09 BMatP= 2.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.412D-01 0.267D+00 0.775D+00 + Coeff: -0.412D-01 0.267D+00 0.775D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=5.50D-07 MaxDP=1.08D-05 DE=-4.40D-08 OVMax= 2.32D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -167.204123745468 Delta-E= -0.000000003160 Rises=F Damp=F + DIIS: error= 2.04D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.204123745468 IErMin= 4 ErrMin= 2.04D-06 + ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-10 BMatP= 3.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.635D-02-0.105D+00 0.306D+00 0.793D+00 + Coeff: 0.635D-02-0.105D+00 0.306D+00 0.793D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=3.52D-07 MaxDP=5.52D-06 DE=-3.16D-09 OVMax= 1.25D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.204123746434 Delta-E= -0.000000000965 Rises=F Damp=F + DIIS: error= 3.69D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.204123746434 IErMin= 5 ErrMin= 3.69D-07 + ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-11 BMatP= 8.43D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.431D-02-0.463D-01 0.311D-01 0.214D+00 0.796D+00 + Coeff: 0.431D-02-0.463D-01 0.311D-01 0.214D+00 0.796D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=9.89D-08 MaxDP=1.46D-06 DE=-9.65D-10 OVMax= 3.79D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -167.204123746489 Delta-E= -0.000000000055 Rises=F Damp=F + DIIS: error= 1.51D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.204123746489 IErMin= 6 ErrMin= 1.51D-07 + ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-12 BMatP= 3.49D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.637D-03-0.354D-02-0.240D-01-0.166D-01 0.251D+00 0.793D+00 + Coeff: 0.637D-03-0.354D-02-0.240D-01-0.166D-01 0.251D+00 0.793D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=4.25D-08 MaxDP=7.95D-07 DE=-5.50D-11 OVMax= 1.61D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.204123746496 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 5.02D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.204123746496 IErMin= 7 ErrMin= 5.02D-08 + ErrMax= 5.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-13 BMatP= 5.43D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.585D-03 0.739D-02-0.121D-01-0.433D-01-0.707D-01 0.222D+00 + Coeff-Com: 0.898D+00 + Coeff: -0.585D-03 0.739D-02-0.121D-01-0.433D-01-0.707D-01 0.222D+00 + Coeff: 0.898D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=2.15D-08 MaxDP=4.38D-07 DE=-7.53D-12 OVMax= 8.75D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -167.204123746498 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 7.49D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.204123746498 IErMin= 8 ErrMin= 7.49D-09 + ErrMax= 7.49D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-14 BMatP= 6.40D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.143D-04-0.600D-04 0.199D-02 0.190D-02-0.119D-01-0.494D-01 + Coeff-Com: -0.244D-01 0.108D+01 + Coeff: -0.143D-04-0.600D-04 0.199D-02 0.190D-02-0.119D-01-0.494D-01 + Coeff: -0.244D-01 0.108D+01 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=5.21D-09 MaxDP=1.15D-07 DE=-1.79D-12 OVMax= 2.36D-07 + + SCF Done: E(RwB97XD) = -167.204123746 A.U. after 8 cycles + NFock= 8 Conv=0.52D-08 -V/T= 2.0044 + KE= 1.664759721855D+02 PE=-5.605004522084D+02 EE= 1.421483441654D+02 + Leave Link 502 at Wed Nov 27 13:35:14 2024, MaxMem= 24159191040 cpu: 33.5 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3689. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:35:14 2024, MaxMem= 24159191040 cpu: 3.0 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:35:14 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:35:15 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-4.34495761D-01-3.00956090D-01 7.59597308D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000766505 0.000019851 0.004652952 + 2 7 0.000682664 0.000999716 0.005415613 + 3 7 -0.001049242 -0.001207381 -0.005024428 + 4 1 -0.000852828 -0.000265791 -0.005551467 + 5 1 0.000007326 0.000004644 -0.000032972 + 6 1 -0.000000511 0.000002743 -0.000011344 + 7 1 0.000443988 0.000449004 0.000552275 + 8 1 0.000002098 -0.000002785 -0.000000630 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005551467 RMS 0.002171382 + Leave Link 716 at Wed Nov 27 13:35:15 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005759897 RMS 0.001603258 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 18 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .10427D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -6.96D-07 DEPred=-6.92D-07 R= 1.01D+00 + Trust test= 1.01D+00 RLast= 6.41D-03 DXMaxT set to 8.70D-01 + ITU= 0 1 0 + Eigenvalues --- 0.02079 0.03249 0.05135 0.11138 0.15117 + Eigenvalues --- 0.15819 0.20689 0.21466 0.34310 0.35823 + Eigenvalues --- 0.41317 0.43086 0.44516 0.45120 0.45814 + Eigenvalues --- 0.461131000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-1.95527380D-06. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 6.96D-07 SmlDif= 1.00D-05 + RMS Error= 0.5497896565D-04 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 0.96993 0.03007 + Iteration 1 RMS(Cart)= 0.00007347 RMS(Int)= 0.00000078 + Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000078 + Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000041 + ITry= 1 IFail=0 DXMaxC= 2.10D-04 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.71461 0.00001 -0.00003 0.00006 0.00003 2.71464 + R2 1.91678 0.00002 0.00000 0.00003 0.00003 1.91681 + R3 1.93369 -0.00003 0.00001 -0.00009 -0.00008 1.93361 + R4 2.65327 0.00002 -0.00001 0.00006 0.00005 2.65332 + R5 1.91703 -0.00001 0.00000 -0.00002 -0.00002 1.91701 + R6 1.92577 0.00000 0.00000 -0.00001 -0.00001 1.92576 + R7 1.91206 0.00000 0.00000 0.00000 0.00000 1.91206 + A1 1.86279 0.00093 0.00002 -0.00002 0.00000 1.86280 + A2 1.91056 0.00086 0.00001 -0.00001 -0.00001 1.91055 + A3 1.83481 0.00212 0.00004 0.00012 0.00016 1.83497 + A4 1.94588 0.00075 0.00001 0.00000 0.00001 1.94588 + A5 1.91800 0.00012 0.00001 0.00004 0.00006 1.91805 + A6 1.83396 0.00203 0.00005 -0.00001 0.00004 1.83399 + A7 1.94397 0.00013 0.00000 -0.00005 -0.00005 1.94393 + A8 1.87969 0.00015 0.00000 0.00001 0.00001 1.87969 + A9 1.86891 0.00029 -0.00001 0.00003 0.00002 1.86892 + D1 3.04259 0.00576 0.00000 0.00000 0.00000 3.04259 + D2 1.01644 0.00274 -0.00007 -0.00001 -0.00008 1.01636 + D3 1.06544 0.00241 -0.00006 -0.00012 -0.00018 1.06526 + D4 -0.96071 -0.00061 -0.00013 -0.00013 -0.00027 -0.96097 + D5 -0.66895 -0.00151 0.00000 0.00000 0.00000 -0.66895 + D6 1.37538 -0.00100 -0.00001 0.00001 0.00000 1.37538 + D7 1.40798 0.00025 0.00005 0.00004 0.00009 1.40808 + D8 -2.83088 0.00076 0.00004 0.00005 0.00009 -2.83079 + Item Value Threshold Converged? + Maximum Force 0.000031 0.000450 YES + RMS Force 0.000010 0.000300 YES + Maximum Displacement 0.000210 0.001800 YES + RMS Displacement 0.000074 0.001200 YES + Predicted change in Energy=-1.449225D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4365 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.0143 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0233 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.404 -DE/DX = 0.0 ! + ! R5 R(2,6) 1.0144 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0191 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0118 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 106.7303 -DE/DX = 0.0009 ! + ! A2 A(2,1,5) 109.4669 -DE/DX = 0.0009 ! + ! A3 A(4,1,5) 105.1268 -DE/DX = 0.0021 ! + ! A4 A(1,2,3) 111.4905 -DE/DX = 0.0007 ! + ! A5 A(1,2,6) 109.8931 -DE/DX = 0.0001 ! + ! A6 A(3,2,6) 105.078 -DE/DX = 0.002 ! + ! A7 A(2,3,7) 111.3814 -DE/DX = 0.0001 ! + ! A8 A(2,3,8) 107.698 -DE/DX = 0.0001 ! + ! A9 A(7,3,8) 107.0804 -DE/DX = 0.0003 ! + ! D1 D(4,1,2,3) 174.3277 -DE/DX = 0.0058 ! + ! D2 D(4,1,2,6) 58.2378 -DE/DX = 0.0027 ! + ! D3 D(5,1,2,3) 61.0454 -DE/DX = 0.0024 ! + ! D4 D(5,1,2,6) -55.0445 -DE/DX = -0.0006 ! + ! D5 D(1,2,3,7) -38.3278 -DE/DX = -0.0015 ! + ! D6 D(1,2,3,8) 78.8033 -DE/DX = -0.001 ! + ! D7 D(6,2,3,7) 80.6715 -DE/DX = 0.0002 ! + ! D8 D(6,2,3,8) -162.1973 -DE/DX = 0.0008 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02457625 RMS(Int)= 0.01911831 + Iteration 2 RMS(Cart)= 0.00076153 RMS(Int)= 0.01910461 + Iteration 3 RMS(Cart)= 0.00001463 RMS(Int)= 0.01910460 + Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.01910460 + Iteration 1 RMS(Cart)= 0.01083685 RMS(Int)= 0.00883400 + Iteration 2 RMS(Cart)= 0.00500980 RMS(Int)= 0.00985466 + Iteration 3 RMS(Cart)= 0.00240913 RMS(Int)= 0.01094748 + Iteration 4 RMS(Cart)= 0.00119283 RMS(Int)= 0.01158469 + Iteration 5 RMS(Cart)= 0.00060174 RMS(Int)= 0.01192226 + Iteration 6 RMS(Cart)= 0.00030691 RMS(Int)= 0.01209666 + Iteration 7 RMS(Cart)= 0.00015750 RMS(Int)= 0.01218614 + Iteration 8 RMS(Cart)= 0.00008110 RMS(Int)= 0.01223199 + Iteration 9 RMS(Cart)= 0.00004183 RMS(Int)= 0.01225549 + Iteration 10 RMS(Cart)= 0.00002160 RMS(Int)= 0.01226756 + Iteration 11 RMS(Cart)= 0.00001116 RMS(Int)= 0.01227377 + Iteration 12 RMS(Cart)= 0.00000577 RMS(Int)= 0.01227696 + Iteration 13 RMS(Cart)= 0.00000298 RMS(Int)= 0.01227861 + Iteration 14 RMS(Cart)= 0.00000154 RMS(Int)= 0.01227946 + Iteration 15 RMS(Cart)= 0.00000080 RMS(Int)= 0.01227989 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:35:15 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.255946 -0.111324 -0.053309 + 2 7 0 0.068330 0.394801 -0.285143 + 3 7 0 1.035209 -0.623363 -0.288885 + 4 1 0 -1.904363 0.667740 -0.102055 + 5 1 0 -1.327966 -0.525773 0.879499 + 6 1 0 0.308325 1.052548 0.448983 + 7 1 0 0.832306 -1.327264 0.419570 + 8 1 0 0.983486 -1.089318 -1.185577 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.436529 0.000000 + 3 N 2.359464 1.404111 0.000000 + 4 H 1.014771 1.999883 3.216043 0.000000 + 5 H 1.023272 2.038011 2.638038 1.649289 0.000000 + 6 H 2.013415 1.014480 1.970149 2.312511 2.313847 + 7 H 2.462300 2.011415 1.019095 3.426586 2.349617 + 8 H 2.693244 1.962372 1.011853 3.549781 3.150386 + 6 7 8 + 6 H 0.000000 + 7 H 2.436992 0.000000 + 8 H 2.777629 1.629715 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.57D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.129342 -0.310141 -0.113938 + 2 7 0 0.006793 0.567297 -0.059939 + 3 7 0 1.219367 -0.135217 0.027627 + 4 1 0 -1.963147 0.259350 -0.214982 + 5 1 0 -1.215109 -0.846674 0.753162 + 6 1 0 -0.069790 1.163829 0.757040 + 7 1 0 1.128676 -0.954140 0.627373 + 8 1 0 1.441649 -0.475934 -0.898844 + --------------------------------------------------------------------- + Rotational constants (GHZ): 42.2928864 10.0876448 8.8894829 + Leave Link 202 at Wed Nov 27 13:35:15 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.4864040317 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018908048 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.4845132269 Hartrees. + Leave Link 301 at Wed Nov 27 13:35:15 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3688. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.37D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:35:15 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:35:15 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999991 0.004100 0.001278 0.000153 Ang= 0.49 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.272747157950 + Leave Link 401 at Wed Nov 27 13:35:15 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258040. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.203065853658 + DIIS: error= 2.15D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.203065853658 IErMin= 1 ErrMin= 2.15D-03 + ErrMax= 2.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 1.48D-03 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.15D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.798 Goal= None Shift= 0.000 + GapD= 0.798 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.40D-04 MaxDP=7.54D-03 OVMax= 1.35D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.204813398270 Delta-E= -0.001747544613 Rises=F Damp=F + DIIS: error= 3.96D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.204813398270 IErMin= 2 ErrMin= 3.96D-04 + ErrMax= 3.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-05 BMatP= 1.48D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.96D-03 + Coeff-Com: -0.141D+00 0.114D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.141D+00 0.114D+01 + Gap= 0.411 Goal= None Shift= 0.000 + RMSDP=1.08D-04 MaxDP=2.76D-03 DE=-1.75D-03 OVMax= 4.82D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.204907117450 Delta-E= -0.000093719180 Rises=F Damp=F + DIIS: error= 1.08D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.204907117450 IErMin= 3 ErrMin= 1.08D-04 + ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 3.78D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 + Coeff-Com: 0.701D-02-0.159D+00 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.701D-02-0.158D+00 0.115D+01 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=3.03D-05 MaxDP=6.51D-04 DE=-9.37D-05 OVMax= 1.28D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.204911137040 Delta-E= -0.000004019590 Rises=F Damp=F + DIIS: error= 3.18D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.204911137040 IErMin= 4 ErrMin= 3.18D-05 + ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 1.46D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.984D-02-0.107D+00 0.333D+00 0.765D+00 + Coeff: 0.984D-02-0.107D+00 0.333D+00 0.765D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=7.73D-06 MaxDP=1.47D-04 DE=-4.02D-06 OVMax= 3.26D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.204930983316 Delta-E= -0.000019846275 Rises=F Damp=F + DIIS: error= 2.27D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.204930983316 IErMin= 1 ErrMin= 2.27D-05 + ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=7.73D-06 MaxDP=1.47D-04 DE=-1.98D-05 OVMax= 1.25D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -167.204931041098 Delta-E= -0.000000057783 Rises=F Damp=F + DIIS: error= 1.30D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.204931041098 IErMin= 2 ErrMin= 1.30D-05 + ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-08 BMatP= 1.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.367D+00 0.633D+00 + Coeff: 0.367D+00 0.633D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=1.42D-06 MaxDP=2.46D-05 DE=-5.78D-08 OVMax= 5.92D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.204931079651 Delta-E= -0.000000038553 Rises=F Damp=F + DIIS: error= 5.06D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.204931079651 IErMin= 3 ErrMin= 5.06D-06 + ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-09 BMatP= 5.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.424D-01 0.235D+00 0.808D+00 + Coeff: -0.424D-01 0.235D+00 0.808D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=7.47D-07 MaxDP=1.69D-05 DE=-3.86D-08 OVMax= 3.06D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.204931085867 Delta-E= -0.000000006216 Rises=F Damp=F + DIIS: error= 5.85D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.204931085867 IErMin= 4 ErrMin= 5.85D-07 + ErrMax= 5.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-11 BMatP= 6.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.829D-02-0.580D-02 0.176D-01 0.996D+00 + Coeff: -0.829D-02-0.580D-02 0.176D-01 0.996D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=2.97D-07 MaxDP=7.19D-06 DE=-6.22D-09 OVMax= 1.31D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.204931086156 Delta-E= -0.000000000289 Rises=F Damp=F + DIIS: error= 4.23D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.204931086156 IErMin= 5 ErrMin= 4.23D-07 + ErrMax= 4.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-11 BMatP= 9.15D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.603D-02-0.522D-01-0.166D+00 0.392D+00 0.820D+00 + Coeff: 0.603D-02-0.522D-01-0.166D+00 0.392D+00 0.820D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=1.53D-07 MaxDP=3.64D-06 DE=-2.89D-10 OVMax= 7.23D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.204931086223 Delta-E= -0.000000000067 Rises=F Damp=F + DIIS: error= 8.02D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.204931086223 IErMin= 6 ErrMin= 8.02D-08 + ErrMax= 8.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 3.50D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.213D-02-0.117D-01-0.397D-01 0.657D-02 0.193D+00 0.849D+00 + Coeff: 0.213D-02-0.117D-01-0.397D-01 0.657D-02 0.193D+00 0.849D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=3.08D-08 MaxDP=6.70D-07 DE=-6.69D-11 OVMax= 1.52D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.204931086225 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.33D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.204931086225 IErMin= 7 ErrMin= 2.33D-08 + ErrMax= 2.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-13 BMatP= 1.51D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-03 0.208D-02 0.668D-02-0.310D-01-0.284D-01 0.144D+00 + Coeff-Com: 0.907D+00 + Coeff: -0.126D-03 0.208D-02 0.668D-02-0.310D-01-0.284D-01 0.144D+00 + Coeff: 0.907D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=8.94D-09 MaxDP=1.57D-07 DE=-2.25D-12 OVMax= 4.23D-07 + + SCF Done: E(RwB97XD) = -167.204931086 A.U. after 11 cycles + NFock= 11 Conv=0.89D-08 -V/T= 2.0046 + KE= 1.664448889449D+02 PE=-5.601368275392D+02 EE= 1.420024942811D+02 + Leave Link 502 at Wed Nov 27 13:35:18 2024, MaxMem= 24159191040 cpu: 36.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3688. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:35:18 2024, MaxMem= 24159191040 cpu: 3.1 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:35:18 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:35:19 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-4.73089699D-01-2.82497482D-01 6.95542737D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.002971671 -0.003589972 0.000384638 + 2 7 -0.006675984 0.003055516 0.003307998 + 3 7 -0.003425153 0.001130214 -0.001051856 + 4 1 0.002091049 -0.002033181 -0.002318693 + 5 1 -0.000467519 0.003817860 -0.000918216 + 6 1 0.004767799 -0.003861090 0.000151330 + 7 1 0.000796911 0.000793638 0.000805576 + 8 1 -0.000058773 0.000687015 -0.000360777 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006675984 RMS 0.002665619 + Leave Link 716 at Wed Nov 27 13:35:19 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004060246 RMS 0.002164452 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 19 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .21774D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.02065 0.03224 0.05105 0.11231 0.15102 + Eigenvalues --- 0.15833 0.20692 0.21456 0.34346 0.35820 + Eigenvalues --- 0.41307 0.43087 0.44513 0.45119 0.45812 + Eigenvalues --- 0.461091000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-9.57810877D-04 EMin= 2.06473507D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02248154 RMS(Int)= 0.00071156 + Iteration 2 RMS(Cart)= 0.00062517 RMS(Int)= 0.00022142 + Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00022142 + Iteration 1 RMS(Cart)= 0.00004747 RMS(Int)= 0.00003491 + Iteration 2 RMS(Cart)= 0.00001908 RMS(Int)= 0.00003886 + Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00004243 + Iteration 4 RMS(Cart)= 0.00000344 RMS(Int)= 0.00004420 + Iteration 5 RMS(Cart)= 0.00000156 RMS(Int)= 0.00004501 + Iteration 6 RMS(Cart)= 0.00000074 RMS(Int)= 0.00004538 + ITry= 1 IFail=0 DXMaxC= 6.34D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.71465 -0.00406 0.00000 -0.00979 -0.00979 2.70486 + R2 1.91764 -0.00279 0.00000 -0.00216 -0.00216 1.91548 + R3 1.93370 -0.00235 0.00000 -0.00371 -0.00371 1.92999 + R4 2.65339 -0.00374 0.00000 0.00259 0.00259 2.65598 + R5 1.91709 -0.00127 0.00000 -0.00121 -0.00121 1.91588 + R6 1.92581 -0.00015 0.00000 -0.00125 -0.00125 1.92456 + R7 1.91212 0.00001 0.00000 -0.00003 -0.00003 1.91210 + A1 1.88684 -0.00137 0.00000 -0.01799 -0.01826 1.86858 + A2 1.93339 -0.00039 0.00000 -0.01032 -0.01057 1.92282 + A3 1.88574 0.00017 0.00000 -0.03263 -0.03321 1.85253 + A4 1.96032 -0.00135 0.00000 -0.00938 -0.00952 1.95080 + A5 1.90681 0.00405 0.00000 0.01953 0.01902 1.92583 + A6 1.88512 -0.00306 0.00000 -0.04448 -0.04446 1.84065 + A7 1.94110 0.00046 0.00000 -0.00038 -0.00042 1.94069 + A8 1.87662 -0.00064 0.00000 0.00119 0.00115 1.87778 + A9 1.86274 0.00091 0.00000 0.00515 0.00506 1.86780 + D1 -3.10097 0.00109 0.00000 0.00000 0.00000 -3.10097 + D2 1.09085 0.00306 0.00000 0.04867 0.04904 1.13989 + D3 1.11916 0.00195 0.00000 0.05644 0.05601 1.17516 + D4 -0.97221 0.00392 0.00000 0.10511 0.10504 -0.86717 + D5 -0.66895 -0.00194 0.00000 0.00000 0.00000 -0.66895 + D6 1.36452 -0.00097 0.00000 0.00670 0.00656 1.37107 + D7 1.43499 0.00023 0.00000 -0.01122 -0.01085 1.42414 + D8 -2.81473 0.00120 0.00000 -0.00451 -0.00430 -2.81902 + Item Value Threshold Converged? + Maximum Force 0.004239 0.000450 NO + RMS Force 0.002177 0.000300 NO + Maximum Displacement 0.063420 0.001800 NO + RMS Displacement 0.022405 0.001200 NO + Predicted change in Energy=-4.878134D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:35:19 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.255740 -0.126905 -0.059182 + 2 7 0 0.056361 0.397031 -0.288615 + 3 7 0 1.029642 -0.616923 -0.290396 + 4 1 0 -1.900761 0.653296 -0.110948 + 5 1 0 -1.327723 -0.492212 0.891837 + 6 1 0 0.321421 1.024791 0.462072 + 7 1 0 0.828959 -1.321143 0.417422 + 8 1 0 0.987222 -1.079887 -1.189106 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.431348 0.000000 + 3 N 2.348733 1.405483 0.000000 + 4 H 1.013630 1.981808 3.198894 0.000000 + 5 H 1.021307 2.024823 2.640150 1.626696 0.000000 + 6 H 2.021273 1.013839 1.939848 2.324747 2.281594 + 7 H 2.449352 2.011844 1.018433 3.410126 2.358701 + 8 H 2.686220 1.964350 1.011837 3.536494 3.167752 + 6 7 8 + 6 H 0.000000 + 7 H 2.400624 0.000000 + 8 H 2.756691 1.632233 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.07D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.123035 -0.314718 -0.115214 + 2 7 0 0.002033 0.568656 -0.063919 + 3 7 0 1.214523 -0.136189 0.027962 + 4 1 0 -1.949783 0.262403 -0.219440 + 5 1 0 -1.228156 -0.803146 0.775547 + 6 1 0 -0.039696 1.144467 0.769489 + 7 1 0 1.121353 -0.952099 0.630304 + 8 1 0 1.441633 -0.475865 -0.897703 + --------------------------------------------------------------------- + Rotational constants (GHZ): 42.2490208 10.1560029 8.9615242 + Leave Link 202 at Wed Nov 27 13:35:19 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6752288132 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018855538 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6733432595 Hartrees. + Leave Link 301 at Wed Nov 27 13:35:19 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3691. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.31D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:35:19 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:35:19 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999997 0.002486 -0.000051 0.000814 Ang= 0.30 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.271720397365 + Leave Link 401 at Wed Nov 27 13:35:19 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258068. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.205005270679 + DIIS: error= 1.36D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.205005270679 IErMin= 1 ErrMin= 1.36D-03 + ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-04 BMatP= 3.78D-04 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.800 Goal= None Shift= 0.000 + GapD= 0.800 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.57D-04 MaxDP=3.08D-03 OVMax= 5.85D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.205404733036 Delta-E= -0.000399462357 Rises=F Damp=F + DIIS: error= 2.64D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.205404733036 IErMin= 2 ErrMin= 2.64D-04 + ErrMax= 2.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-06 BMatP= 3.78D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03 + Coeff-Com: -0.108D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.108D+00 0.111D+01 + Gap= 0.416 Goal= None Shift= 0.000 + RMSDP=4.63D-05 MaxDP=8.65D-04 DE=-3.99D-04 OVMax= 1.77D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.205421691285 Delta-E= -0.000016958249 Rises=F Damp=F + DIIS: error= 1.16D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.205421691285 IErMin= 3 ErrMin= 1.16D-04 + ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 9.65D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 + Coeff-Com: -0.552D-01 0.410D+00 0.646D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.551D-01 0.409D+00 0.646D+00 + Gap= 0.416 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=2.76D-04 DE=-1.70D-05 OVMax= 4.24D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.205423961963 Delta-E= -0.000002270679 Rises=F Damp=F + DIIS: error= 3.88D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.205423961963 IErMin= 4 ErrMin= 3.88D-05 + ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 2.76D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.421D-02-0.900D-01 0.191D+00 0.895D+00 + Coeff: 0.421D-02-0.900D-01 0.191D+00 0.895D+00 + Gap= 0.416 Goal= None Shift= 0.000 + RMSDP=7.50D-06 MaxDP=1.26D-04 DE=-2.27D-06 OVMax= 2.91D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.205440955149 Delta-E= -0.000016993186 Rises=F Damp=F + DIIS: error= 2.71D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.205440955149 IErMin= 1 ErrMin= 2.71D-05 + ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-08 BMatP= 8.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.416 Goal= None Shift= 0.000 + RMSDP=7.50D-06 MaxDP=1.26D-04 DE=-1.70D-05 OVMax= 7.23D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.205441007868 Delta-E= -0.000000052718 Rises=F Damp=F + DIIS: error= 5.40D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.205441007868 IErMin= 2 ErrMin= 5.40D-06 + ErrMax= 5.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-09 BMatP= 8.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.955D-01 0.905D+00 + Coeff: 0.955D-01 0.905D+00 + Gap= 0.416 Goal= None Shift= 0.000 + RMSDP=9.08D-07 MaxDP=1.57D-05 DE=-5.27D-08 OVMax= 3.14D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.205441011307 Delta-E= -0.000000003439 Rises=F Damp=F + DIIS: error= 4.45D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.205441011307 IErMin= 3 ErrMin= 4.45D-06 + ErrMax= 4.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 7.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.344D-01 0.448D+00 0.587D+00 + Coeff: -0.344D-01 0.448D+00 0.587D+00 + Gap= 0.416 Goal= None Shift= 0.000 + RMSDP=3.79D-07 MaxDP=7.85D-06 DE=-3.44D-09 OVMax= 1.63D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.205441015201 Delta-E= -0.000000003894 Rises=F Damp=F + DIIS: error= 5.35D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.205441015201 IErMin= 4 ErrMin= 5.35D-07 + ErrMax= 5.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-11 BMatP= 5.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.878D-02 0.311D-01 0.880D-01 0.890D+00 + Coeff: -0.878D-02 0.311D-01 0.880D-01 0.890D+00 + Gap= 0.416 Goal= None Shift= 0.000 + RMSDP=1.85D-07 MaxDP=3.58D-06 DE=-3.89D-09 OVMax= 6.75D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.205441015327 Delta-E= -0.000000000126 Rises=F Damp=F + DIIS: error= 1.90D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.205441015327 IErMin= 5 ErrMin= 1.90D-07 + ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-12 BMatP= 5.85D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.347D-02-0.634D-01-0.739D-01 0.156D+00 0.978D+00 + Coeff: 0.347D-02-0.634D-01-0.739D-01 0.156D+00 0.978D+00 + Gap= 0.416 Goal= None Shift= 0.000 + RMSDP=1.06D-07 MaxDP=1.83D-06 DE=-1.26D-10 OVMax= 4.03D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.205441015354 Delta-E= -0.000000000027 Rises=F Damp=F + DIIS: error= 8.15D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.205441015354 IErMin= 6 ErrMin= 8.15D-08 + ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 9.75D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.203D-02-0.266D-01-0.351D-01-0.978D-02 0.366D+00 0.704D+00 + Coeff: 0.203D-02-0.266D-01-0.351D-01-0.978D-02 0.366D+00 0.704D+00 + Gap= 0.416 Goal= None Shift= 0.000 + RMSDP=2.04D-08 MaxDP=4.25D-07 DE=-2.74D-11 OVMax= 8.97D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -167.205441015354 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.62D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -167.205441015354 IErMin= 7 ErrMin= 1.62D-08 + ErrMax= 1.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-14 BMatP= 1.47D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.810D-04 0.309D-02 0.308D-02-0.157D-01-0.674D-01 0.877D-01 + Coeff-Com: 0.989D+00 + Coeff: -0.810D-04 0.309D-02 0.308D-02-0.157D-01-0.674D-01 0.877D-01 + Coeff: 0.989D+00 + Gap= 0.416 Goal= None Shift= 0.000 + RMSDP=8.30D-09 MaxDP=1.71D-07 DE= 5.68D-14 OVMax= 3.52D-07 + + SCF Done: E(RwB97XD) = -167.205441015 A.U. after 11 cycles + NFock= 11 Conv=0.83D-08 -V/T= 2.0044 + KE= 1.664774054641D+02 PE=-5.605293988318D+02 EE= 1.421732090929D+02 + Leave Link 502 at Wed Nov 27 13:35:21 2024, MaxMem= 24159191040 cpu: 36.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3691. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:35:22 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:35:22 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:35:23 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-4.79451992D-01-2.69277707D-01 7.09149164D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000362409 0.000675476 0.003285196 + 2 7 0.000858912 0.000617972 0.003939265 + 3 7 -0.001164511 -0.000509765 -0.004047892 + 4 1 -0.000316470 -0.001018314 -0.004318592 + 5 1 -0.000254344 0.000163272 0.000390471 + 6 1 0.000134618 -0.000223398 0.000204563 + 7 1 0.000407835 0.000243841 0.000522455 + 8 1 -0.000028450 0.000050916 0.000024534 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004318592 RMS 0.001666617 + Leave Link 716 at Wed Nov 27 13:35:23 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004589506 RMS 0.001284129 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 19 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .17653D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -5.10D-04 DEPred=-4.88D-04 R= 1.05D+00 + TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.4626D+00 4.3353D-01 + Trust test= 1.05D+00 RLast= 1.45D-01 DXMaxT set to 8.70D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.02043 0.03092 0.05122 0.11479 0.15110 + Eigenvalues --- 0.15813 0.20659 0.21459 0.34269 0.35885 + Eigenvalues --- 0.41354 0.43098 0.44173 0.45327 0.45794 + Eigenvalues --- 0.461711000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-4.00461863D-06 EMin= 2.04306463D-02 + Quartic linear search produced a step of 0.05928. + Iteration 1 RMS(Cart)= 0.00250469 RMS(Int)= 0.00001607 + Iteration 2 RMS(Cart)= 0.00000641 RMS(Int)= 0.00001412 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001412 + Iteration 1 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000249 + Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000278 + Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000303 + ITry= 1 IFail=0 DXMaxC= 7.62D-03 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.70486 0.00015 -0.00058 0.00171 0.00113 2.70598 + R2 1.91548 -0.00036 -0.00013 -0.00038 -0.00051 1.91498 + R3 1.92999 0.00032 -0.00022 0.00119 0.00097 1.93096 + R4 2.65598 -0.00038 0.00015 -0.00076 -0.00060 2.65537 + R5 1.91588 0.00005 -0.00007 0.00032 0.00025 1.91613 + R6 1.92456 0.00011 -0.00007 0.00029 0.00022 1.92478 + R7 1.91210 -0.00004 0.00000 -0.00011 -0.00011 1.91199 + A1 1.86858 0.00081 -0.00108 -0.00007 -0.00117 1.86741 + A2 1.92282 0.00087 -0.00063 0.00060 -0.00004 1.92278 + A3 1.85253 0.00141 -0.00197 -0.00251 -0.00451 1.84802 + A4 1.95080 0.00067 -0.00056 0.00018 -0.00040 1.95041 + A5 1.92583 0.00007 0.00113 -0.00259 -0.00150 1.92433 + A6 1.84065 0.00145 -0.00264 0.00009 -0.00254 1.83811 + A7 1.94069 0.00024 -0.00002 0.00097 0.00094 1.94162 + A8 1.87778 0.00003 0.00007 -0.00009 -0.00003 1.87775 + A9 1.86780 0.00023 0.00030 -0.00023 0.00006 1.86787 + D1 -3.10097 0.00459 0.00000 0.00000 0.00000 -3.10097 + D2 1.13989 0.00233 0.00291 0.00143 0.00435 1.14424 + D3 1.17516 0.00204 0.00332 0.00269 0.00598 1.18115 + D4 -0.86717 -0.00022 0.00623 0.00411 0.01033 -0.85683 + D5 -0.66895 -0.00120 0.00000 0.00000 0.00000 -0.66895 + D6 1.37107 -0.00077 0.00039 0.00020 0.00058 1.37165 + D7 1.42414 0.00015 -0.00064 -0.00298 -0.00360 1.42054 + D8 -2.81902 0.00058 -0.00025 -0.00278 -0.00302 -2.82204 + Item Value Threshold Converged? + Maximum Force 0.000384 0.000450 YES + RMS Force 0.000177 0.000300 YES + Maximum Displacement 0.007623 0.001800 NO + RMS Displacement 0.002505 0.001200 NO + Predicted change in Energy=-3.614571D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:35:23 2024, MaxMem= 24159191040 cpu: 0.7 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.255949 -0.128090 -0.059625 + 2 7 0 0.056273 0.396988 -0.289480 + 3 7 0 1.029705 -0.616378 -0.290974 + 4 1 0 -1.900494 0.652132 -0.111755 + 5 1 0 -1.329275 -0.488179 0.893827 + 6 1 0 0.321285 1.021831 0.463831 + 7 1 0 0.830096 -1.320981 0.416933 + 8 1 0 0.987741 -1.079277 -1.189675 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.431945 0.000000 + 3 N 2.348651 1.405163 0.000000 + 4 H 1.013362 1.981318 3.198015 0.000000 + 5 H 1.021818 2.025704 2.642910 1.624129 0.000000 + 6 H 2.020888 1.013971 1.937865 2.324710 2.278019 + 7 H 2.449833 2.012273 1.018549 3.410104 2.363022 + 8 H 2.686246 1.964012 1.011781 3.535759 3.171584 + 6 7 8 + 6 H 0.000000 + 7 H 2.397886 0.000000 + 8 H 2.755522 1.632318 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.05D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.123094 -0.314920 -0.115534 + 2 7 0 0.002448 0.568817 -0.064262 + 3 7 0 1.214352 -0.136342 0.028056 + 4 1 0 -1.948915 0.263001 -0.220073 + 5 1 0 -1.231824 -0.799078 0.777707 + 6 1 0 -0.038590 1.141419 0.771550 + 7 1 0 1.121623 -0.952352 0.630527 + 8 1 0 1.441765 -0.475876 -0.897526 + --------------------------------------------------------------------- + Rotational constants (GHZ): 42.2480763 10.1537349 8.9623189 + Leave Link 202 at Wed Nov 27 13:35:23 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6717946970 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018852959 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6699094011 Hartrees. + Leave Link 301 at Wed Nov 27 13:35:23 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3689. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.30D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:35:23 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:35:23 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000067 0.000076 0.000178 Ang= 0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:35:23 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258068. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.205439793427 + DIIS: error= 1.52D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.205439793427 IErMin= 1 ErrMin= 1.52D-04 + ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-06 BMatP= 4.16D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.801 Goal= None Shift= 0.000 + RMSDP=1.67D-05 MaxDP=2.66D-04 OVMax= 7.23D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -167.205444248810 Delta-E= -0.000004455383 Rises=F Damp=F + DIIS: error= 2.93D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.205444248810 IErMin= 2 ErrMin= 2.93D-05 + ErrMax= 2.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-08 BMatP= 4.16D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D+00 0.112D+01 + Coeff: -0.116D+00 0.112D+01 + Gap= 0.416 Goal= None Shift= 0.000 + RMSDP=5.17D-06 MaxDP=1.14D-04 DE=-4.46D-06 OVMax= 2.18D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -167.205444444964 Delta-E= -0.000000196154 Rises=F Damp=F + DIIS: error= 1.14D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.205444444964 IErMin= 3 ErrMin= 1.14D-05 + ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 9.98D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.504D-01 0.363D+00 0.687D+00 + Coeff: -0.504D-01 0.363D+00 0.687D+00 + Gap= 0.416 Goal= None Shift= 0.000 + RMSDP=1.17D-06 MaxDP=2.52D-05 DE=-1.96D-07 OVMax= 5.07D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -167.205444463006 Delta-E= -0.000000018042 Rises=F Damp=F + DIIS: error= 3.56D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.205444463006 IErMin= 4 ErrMin= 3.56D-06 + ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-09 BMatP= 2.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.746D-02-0.117D+00 0.241D+00 0.868D+00 + Coeff: 0.746D-02-0.117D+00 0.241D+00 0.868D+00 + Gap= 0.416 Goal= None Shift= 0.000 + RMSDP=7.69D-07 MaxDP=1.70D-05 DE=-1.80D-08 OVMax= 2.87D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.205444467321 Delta-E= -0.000000004315 Rises=F Damp=F + DIIS: error= 6.94D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.205444467321 IErMin= 5 ErrMin= 6.94D-07 + ErrMax= 6.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 3.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.405D-02-0.439D-01 0.223D-01 0.204D+00 0.814D+00 + Coeff: 0.405D-02-0.439D-01 0.223D-01 0.204D+00 0.814D+00 + Gap= 0.416 Goal= None Shift= 0.000 + RMSDP=2.05D-07 MaxDP=3.00D-06 DE=-4.32D-09 OVMax= 6.70D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -167.205444467495 Delta-E= -0.000000000174 Rises=F Damp=F + DIIS: error= 2.60D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.205444467495 IErMin= 6 ErrMin= 2.60D-07 + ErrMax= 2.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 1.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.496D-03-0.240D-02-0.156D-01-0.185D-01 0.258D+00 0.778D+00 + Coeff: 0.496D-03-0.240D-02-0.156D-01-0.185D-01 0.258D+00 0.778D+00 + Gap= 0.416 Goal= None Shift= 0.000 + RMSDP=7.92D-08 MaxDP=1.43D-06 DE=-1.74D-10 OVMax= 2.70D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.205444467526 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 7.80D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.205444467526 IErMin= 7 ErrMin= 7.80D-08 + ErrMax= 7.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-12 BMatP= 1.91D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.565D-03 0.668D-02-0.766D-02-0.393D-01-0.686D-01 0.188D+00 + Coeff-Com: 0.921D+00 + Coeff: -0.565D-03 0.668D-02-0.766D-02-0.393D-01-0.686D-01 0.188D+00 + Coeff: 0.921D+00 + Gap= 0.416 Goal= None Shift= 0.000 + RMSDP=4.27D-08 MaxDP=7.26D-07 DE=-3.03D-11 OVMax= 1.29D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -167.205444467528 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.54D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.205444467528 IErMin= 8 ErrMin= 1.54D-08 + ErrMax= 1.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-14 BMatP= 1.98D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.853D-04 0.783D-03 0.218D-03-0.324D-02-0.210D-01-0.265D-01 + Coeff-Com: 0.844D-01 0.965D+00 + Coeff: -0.853D-04 0.783D-03 0.218D-03-0.324D-02-0.210D-01-0.265D-01 + Coeff: 0.844D-01 0.965D+00 + Gap= 0.416 Goal= None Shift= 0.000 + RMSDP=8.81D-09 MaxDP=1.62D-07 DE=-2.50D-12 OVMax= 2.89D-07 + + SCF Done: E(RwB97XD) = -167.205444468 A.U. after 8 cycles + NFock= 8 Conv=0.88D-08 -V/T= 2.0044 + KE= 1.664779607940D+02 PE=-5.605223448617D+02 EE= 1.421690301991D+02 + Leave Link 502 at Wed Nov 27 13:35:25 2024, MaxMem= 24159191040 cpu: 33.6 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3689. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:35:25 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:35:25 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:35:26 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-4.79370731D-01-2.68434544D-01 7.10823411D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000360153 0.000681771 0.003828319 + 2 7 0.000674129 0.000599826 0.004536657 + 3 7 -0.000893033 -0.000896878 -0.004181975 + 4 1 -0.000532750 -0.000728923 -0.004623127 + 5 1 0.000035846 -0.000012078 0.000010357 + 6 1 0.000004292 0.000005666 -0.000014503 + 7 1 0.000348238 0.000352159 0.000445625 + 8 1 0.000003125 -0.000001543 -0.000001353 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004623127 RMS 0.001807058 + Leave Link 716 at Wed Nov 27 13:35:26 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004831295 RMS 0.001339820 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 19 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .18268D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -3.45D-06 DEPred=-3.61D-06 R= 9.55D-01 + TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 1.4626D+00 4.4332D-02 + Trust test= 9.55D-01 RLast= 1.48D-02 DXMaxT set to 8.70D-01 + ITU= 1 1 0 + Eigenvalues --- 0.02049 0.03133 0.05128 0.11471 0.15098 + Eigenvalues --- 0.16102 0.20736 0.21544 0.34351 0.35925 + Eigenvalues --- 0.41361 0.43095 0.44174 0.45240 0.45814 + Eigenvalues --- 0.461671000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-1.37869780D-06. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 3.45D-06 SmlDif= 1.00D-05 + RMS Error= 0.5893242022D-04 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 0.95625 0.04375 + Iteration 1 RMS(Cart)= 0.00017733 RMS(Int)= 0.00000063 + Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000063 + Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000032 + ITry= 1 IFail=0 DXMaxC= 5.46D-04 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.70598 0.00002 -0.00005 0.00012 0.00007 2.70605 + R2 1.91498 0.00002 0.00002 -0.00001 0.00001 1.91499 + R3 1.93096 0.00001 -0.00004 0.00005 0.00001 1.93097 + R4 2.65537 0.00002 0.00003 0.00005 0.00007 2.65545 + R5 1.91613 -0.00001 -0.00001 0.00000 -0.00002 1.91611 + R6 1.92478 0.00000 -0.00001 0.00000 -0.00001 1.92477 + R7 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 + A1 1.86741 0.00082 0.00005 0.00009 0.00014 1.86755 + A2 1.92278 0.00068 0.00000 -0.00027 -0.00027 1.92251 + A3 1.84802 0.00174 0.00020 0.00005 0.00025 1.84826 + A4 1.95041 0.00060 0.00002 -0.00010 -0.00009 1.95032 + A5 1.92433 0.00010 0.00007 0.00006 0.00012 1.92445 + A6 1.83811 0.00169 0.00011 -0.00007 0.00004 1.83815 + A7 1.94162 0.00008 -0.00004 -0.00009 -0.00013 1.94149 + A8 1.87775 0.00012 0.00000 0.00000 0.00000 1.87775 + A9 1.86787 0.00024 0.00000 0.00003 0.00003 1.86789 + D1 -3.10097 0.00483 0.00000 0.00000 0.00000 -3.10097 + D2 1.14424 0.00232 -0.00019 0.00012 -0.00007 1.14417 + D3 1.18115 0.00198 -0.00026 0.00003 -0.00023 1.18091 + D4 -0.85683 -0.00054 -0.00045 0.00015 -0.00030 -0.85713 + D5 -0.66895 -0.00124 0.00000 0.00000 0.00000 -0.66894 + D6 1.37165 -0.00083 -0.00003 -0.00002 -0.00004 1.37161 + D7 1.42054 0.00024 0.00016 -0.00004 0.00012 1.42067 + D8 -2.82204 0.00064 0.00013 -0.00005 0.00008 -2.82196 + Item Value Threshold Converged? + Maximum Force 0.000054 0.000450 YES + RMS Force 0.000018 0.000300 YES + Maximum Displacement 0.000546 0.001800 YES + RMS Displacement 0.000178 0.001200 YES + Predicted change in Energy=-2.618080D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4319 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.0134 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0218 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4052 -DE/DX = 0.0 ! + ! R5 R(2,6) 1.014 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0185 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0118 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 106.9947 -DE/DX = 0.0008 ! + ! A2 A(2,1,5) 110.1672 -DE/DX = 0.0007 ! + ! A3 A(4,1,5) 105.8836 -DE/DX = 0.0017 ! + ! A4 A(1,2,3) 111.75 -DE/DX = 0.0006 ! + ! A5 A(1,2,6) 110.2562 -DE/DX = 0.0001 ! + ! A6 A(3,2,6) 105.316 -DE/DX = 0.0017 ! + ! A7 A(2,3,7) 111.2469 -DE/DX = 0.0001 ! + ! A8 A(2,3,8) 107.5871 -DE/DX = 0.0001 ! + ! A9 A(7,3,8) 107.0208 -DE/DX = 0.0002 ! + ! D1 D(4,1,2,3) -177.6723 -DE/DX = 0.0048 ! + ! D2 D(4,1,2,6) 65.5603 -DE/DX = 0.0023 ! + ! D3 D(5,1,2,3) 67.6746 -DE/DX = 0.002 ! + ! D4 D(5,1,2,6) -49.0928 -DE/DX = -0.0005 ! + ! D5 D(1,2,3,7) -38.3278 -DE/DX = -0.0012 ! + ! D6 D(1,2,3,8) 78.5899 -DE/DX = -0.0008 ! + ! D7 D(6,2,3,7) 81.3911 -DE/DX = 0.0002 ! + ! D8 D(6,2,3,8) -161.6912 -DE/DX = 0.0006 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02427412 RMS(Int)= 0.01905136 + Iteration 2 RMS(Cart)= 0.00076721 RMS(Int)= 0.01903757 + Iteration 3 RMS(Cart)= 0.00001429 RMS(Int)= 0.01903757 + Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.01903757 + Iteration 1 RMS(Cart)= 0.01065365 RMS(Int)= 0.00875412 + Iteration 2 RMS(Cart)= 0.00491500 RMS(Int)= 0.00976418 + Iteration 3 RMS(Cart)= 0.00236301 RMS(Int)= 0.01084181 + Iteration 4 RMS(Cart)= 0.00117079 RMS(Int)= 0.01146864 + Iteration 5 RMS(Cart)= 0.00059115 RMS(Int)= 0.01180024 + Iteration 6 RMS(Cart)= 0.00030175 RMS(Int)= 0.01197143 + Iteration 7 RMS(Cart)= 0.00015494 RMS(Int)= 0.01205921 + Iteration 8 RMS(Cart)= 0.00007981 RMS(Int)= 0.01210417 + Iteration 9 RMS(Cart)= 0.00004118 RMS(Int)= 0.01212723 + Iteration 10 RMS(Cart)= 0.00002126 RMS(Int)= 0.01213906 + Iteration 11 RMS(Cart)= 0.00001099 RMS(Int)= 0.01214514 + Iteration 12 RMS(Cart)= 0.00000568 RMS(Int)= 0.01214828 + Iteration 13 RMS(Cart)= 0.00000293 RMS(Int)= 0.01214989 + Iteration 14 RMS(Cart)= 0.00000152 RMS(Int)= 0.01215072 + Iteration 15 RMS(Cart)= 0.00000078 RMS(Int)= 0.01215115 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:35:26 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.248198 -0.120304 -0.025638 + 2 7 0 0.069140 0.390005 -0.259715 + 3 7 0 1.041076 -0.624088 -0.300298 + 4 1 0 -1.913541 0.629279 -0.178047 + 5 1 0 -1.352420 -0.461921 0.931785 + 6 1 0 0.318905 1.038823 0.478429 + 7 1 0 0.847848 -1.344603 0.393250 + 8 1 0 0.976573 -1.069143 -1.206683 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.431987 0.000000 + 3 N 2.360087 1.405237 0.000000 + 4 H 1.013797 1.998735 3.211796 0.000000 + 5 H 1.021872 2.041147 2.696877 1.654479 0.000000 + 6 H 2.013324 1.014004 1.973124 2.362732 2.291526 + 7 H 2.463287 2.010377 1.018571 3.442072 2.431116 + 8 H 2.691611 1.961963 1.011815 3.506492 3.219623 + 6 7 8 + 6 H 0.000000 + 7 H 2.442899 0.000000 + 8 H 2.777706 1.628568 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.00D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.126889 -0.312233 -0.102272 + 2 7 0 0.006265 0.562095 -0.056442 + 3 7 0 1.223200 -0.135935 0.024265 + 4 1 0 -1.946876 0.238323 -0.330948 + 5 1 0 -1.280977 -0.772407 0.797016 + 6 1 0 -0.064896 1.169308 0.752528 + 7 1 0 1.137322 -0.953505 0.625673 + 8 1 0 1.437389 -0.479205 -0.903128 + --------------------------------------------------------------------- + Rotational constants (GHZ): 42.5741902 10.0373223 8.8928418 + Leave Link 202 at Wed Nov 27 13:35:26 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.4921750629 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018854729 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.4902895900 Hartrees. + Leave Link 301 at Wed Nov 27 13:35:26 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3688. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.43D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:35:26 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:35:26 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999981 0.005932 0.001394 0.000318 Ang= 0.70 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.272797541869 + Leave Link 401 at Wed Nov 27 13:35:26 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258040. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.204213429984 + DIIS: error= 2.31D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.204213429984 IErMin= 1 ErrMin= 2.31D-03 + ErrMax= 2.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 1.47D-03 + IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.807 Goal= None Shift= 0.000 + GapD= 0.807 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.27D-04 MaxDP=7.03D-03 OVMax= 1.32D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.205942402242 Delta-E= -0.001728972258 Rises=F Damp=F + DIIS: error= 3.57D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.205942402242 IErMin= 2 ErrMin= 3.57D-04 + ErrMax= 3.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-05 BMatP= 1.47D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.57D-03 + Coeff-Com: -0.141D+00 0.114D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.140D+00 0.114D+01 + Gap= 0.417 Goal= None Shift= 0.000 + RMSDP=1.07D-04 MaxDP=2.59D-03 DE=-1.73D-03 OVMax= 4.73D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.206035005490 Delta-E= -0.000092603248 Rises=F Damp=F + DIIS: error= 1.13D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.206035005490 IErMin= 3 ErrMin= 1.13D-04 + ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 3.74D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 + Coeff-Com: 0.703D-02-0.160D+00 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.702D-02-0.160D+00 0.115D+01 + Gap= 0.417 Goal= None Shift= 0.000 + RMSDP=3.07D-05 MaxDP=6.18D-04 DE=-9.26D-05 OVMax= 1.25D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.206039013833 Delta-E= -0.000004008343 Rises=F Damp=F + DIIS: error= 2.74D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.206039013833 IErMin= 4 ErrMin= 2.74D-05 + ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 1.44D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.955D-02-0.102D+00 0.292D+00 0.800D+00 + Coeff: 0.955D-02-0.102D+00 0.292D+00 0.800D+00 + Gap= 0.417 Goal= None Shift= 0.000 + RMSDP=7.93D-06 MaxDP=1.42D-04 DE=-4.01D-06 OVMax= 3.29D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.206046960263 Delta-E= -0.000007946430 Rises=F Damp=F + DIIS: error= 2.27D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.206046960263 IErMin= 1 ErrMin= 2.27D-05 + ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 1.13D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.417 Goal= None Shift= 0.000 + RMSDP=7.93D-06 MaxDP=1.42D-04 DE=-7.95D-06 OVMax= 1.12D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -167.206047016532 Delta-E= -0.000000056270 Rises=F Damp=F + DIIS: error= 1.18D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.206047016532 IErMin= 2 ErrMin= 1.18D-05 + ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-08 BMatP= 1.13D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.331D+00 0.669D+00 + Coeff: 0.331D+00 0.669D+00 + Gap= 0.417 Goal= None Shift= 0.000 + RMSDP=1.30D-06 MaxDP=3.29D-05 DE=-5.63D-08 OVMax= 6.22D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.206047043791 Delta-E= -0.000000027258 Rises=F Damp=F + DIIS: error= 5.14D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.206047043791 IErMin= 3 ErrMin= 5.14D-06 + ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-09 BMatP= 4.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.416D-01 0.277D+00 0.764D+00 + Coeff: -0.416D-01 0.277D+00 0.764D+00 + Gap= 0.417 Goal= None Shift= 0.000 + RMSDP=6.81D-07 MaxDP=1.38D-05 DE=-2.73D-08 OVMax= 2.60D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.206047050002 Delta-E= -0.000000006212 Rises=F Damp=F + DIIS: error= 6.01D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.206047050002 IErMin= 4 ErrMin= 6.01D-07 + ErrMax= 6.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-11 BMatP= 7.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.965D-02 0.126D-01 0.577D-01 0.939D+00 + Coeff: -0.965D-02 0.126D-01 0.577D-01 0.939D+00 + Gap= 0.417 Goal= None Shift= 0.000 + RMSDP=2.59D-07 MaxDP=5.84D-06 DE=-6.21D-09 OVMax= 1.08D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.206047050245 Delta-E= -0.000000000242 Rises=F Damp=F + DIIS: error= 4.12D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.206047050245 IErMin= 5 ErrMin= 4.12D-07 + ErrMax= 4.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-11 BMatP= 9.08D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.667D-02-0.632D-01-0.169D+00 0.379D+00 0.846D+00 + Coeff: 0.667D-02-0.632D-01-0.169D+00 0.379D+00 0.846D+00 + Gap= 0.417 Goal= None Shift= 0.000 + RMSDP=1.56D-07 MaxDP=3.48D-06 DE=-2.42D-10 OVMax= 7.12D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.206047050313 Delta-E= -0.000000000068 Rises=F Damp=F + DIIS: error= 5.71D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.206047050313 IErMin= 6 ErrMin= 5.71D-08 + ErrMax= 5.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-13 BMatP= 3.43D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D-02-0.701D-02-0.203D-01-0.263D-01 0.860D-01 0.966D+00 + Coeff: 0.131D-02-0.701D-02-0.203D-01-0.263D-01 0.860D-01 0.966D+00 + Gap= 0.417 Goal= None Shift= 0.000 + RMSDP=2.81D-08 MaxDP=5.75D-07 DE=-6.78D-11 OVMax= 1.34D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.206047050314 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.47D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.206047050314 IErMin= 7 ErrMin= 1.47D-08 + ErrMax= 1.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-14 BMatP= 7.18D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.302D-03 0.325D-02 0.889D-02-0.262D-01-0.412D-01 0.895D-01 + Coeff-Com: 0.966D+00 + Coeff: -0.302D-03 0.325D-02 0.889D-02-0.262D-01-0.412D-01 0.895D-01 + Coeff: 0.966D+00 + Gap= 0.417 Goal= None Shift= 0.000 + RMSDP=6.50D-09 MaxDP=1.07D-07 DE=-1.62D-12 OVMax= 3.02D-07 + + SCF Done: E(RwB97XD) = -167.206047050 A.U. after 11 cycles + NFock= 11 Conv=0.65D-08 -V/T= 2.0046 + KE= 1.664471337589D+02 PE=-5.601734877408D+02 EE= 1.420300173416D+02 + Leave Link 502 at Wed Nov 27 13:35:29 2024, MaxMem= 24159191040 cpu: 35.9 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3688. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:35:29 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:35:29 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:35:30 2024, MaxMem= 24159191040 cpu: 15.4 + (Enter /usr/local/g09/l716.exe) + Dipole =-5.14222614D-01-2.53409957D-01 6.44881337D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.002769386 -0.002900001 0.000029832 + 2 7 -0.006870693 0.002473933 0.002706643 + 3 7 -0.002925948 0.001236390 -0.000363148 + 4 1 0.002141964 -0.002042562 -0.001270389 + 5 1 -0.000414483 0.003579133 -0.001371595 + 6 1 0.004616728 -0.003742724 -0.000105909 + 7 1 0.000686882 0.000703900 0.000712077 + 8 1 -0.000003836 0.000691932 -0.000337511 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006870693 RMS 0.002496601 + Leave Link 716 at Wed Nov 27 13:35:30 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004077307 RMS 0.002055691 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 20 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .20907D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.02035 0.03112 0.05095 0.11569 0.15078 + Eigenvalues --- 0.16096 0.20735 0.21533 0.34380 0.35908 + Eigenvalues --- 0.41349 0.43096 0.44171 0.45237 0.45813 + Eigenvalues --- 0.461631000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-8.85025568D-04 EMin= 2.03452406D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02224674 RMS(Int)= 0.00068535 + Iteration 2 RMS(Cart)= 0.00060046 RMS(Int)= 0.00021411 + Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00021411 + Iteration 1 RMS(Cart)= 0.00004448 RMS(Int)= 0.00003276 + Iteration 2 RMS(Cart)= 0.00001773 RMS(Int)= 0.00003645 + Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00003975 + Iteration 4 RMS(Cart)= 0.00000315 RMS(Int)= 0.00004137 + Iteration 5 RMS(Cart)= 0.00000142 RMS(Int)= 0.00004210 + Iteration 6 RMS(Cart)= 0.00000067 RMS(Int)= 0.00004244 + ITry= 1 IFail=0 DXMaxC= 6.50D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.70606 -0.00408 0.00000 -0.00884 -0.00884 2.69722 + R2 1.91580 -0.00272 0.00000 -0.00280 -0.00280 1.91300 + R3 1.93106 -0.00244 0.00000 -0.00298 -0.00298 1.92808 + R4 2.65551 -0.00345 0.00000 0.00208 0.00208 2.65760 + R5 1.91619 -0.00133 0.00000 -0.00139 -0.00139 1.91480 + R6 1.92482 -0.00014 0.00000 -0.00107 -0.00107 1.92375 + R7 1.91205 0.00000 0.00000 -0.00019 -0.00019 1.91186 + A1 1.89197 -0.00122 0.00000 -0.01569 -0.01598 1.87599 + A2 1.94562 -0.00050 0.00000 -0.01170 -0.01196 1.93366 + A3 1.89768 -0.00006 0.00000 -0.03120 -0.03178 1.86590 + A4 1.96473 -0.00092 0.00000 -0.00824 -0.00836 1.95637 + A5 1.91306 0.00383 0.00000 0.01919 0.01873 1.93179 + A6 1.88853 -0.00334 0.00000 -0.04357 -0.04355 1.84497 + A7 1.93864 0.00038 0.00000 -0.00028 -0.00032 1.93833 + A8 1.87465 -0.00057 0.00000 0.00180 0.00176 1.87642 + A9 1.86159 0.00085 0.00000 0.00600 0.00591 1.86750 + D1 -2.96134 0.00039 0.00000 0.00000 0.00000 -2.96134 + D2 1.21905 0.00258 0.00000 0.04735 0.04771 1.26676 + D3 1.23374 0.00155 0.00000 0.05567 0.05525 1.28900 + D4 -0.86905 0.00374 0.00000 0.10303 0.10296 -0.76609 + D5 -0.66895 -0.00169 0.00000 0.00000 0.00000 -0.66895 + D6 1.36064 -0.00080 0.00000 0.00810 0.00797 1.36861 + D7 1.44790 0.00024 0.00000 -0.01103 -0.01070 1.43720 + D8 -2.80570 0.00114 0.00000 -0.00293 -0.00273 -2.80842 + Item Value Threshold Converged? + Maximum Force 0.004077 0.000450 NO + RMS Force 0.002091 0.000300 NO + Maximum Displacement 0.065004 0.001800 NO + RMS Displacement 0.022172 0.001200 NO + Predicted change in Energy=-4.506378D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:35:30 2024, MaxMem= 24159191040 cpu: 0.7 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.248564 -0.135307 -0.030188 + 2 7 0 0.057411 0.391606 -0.262555 + 3 7 0 1.035766 -0.617884 -0.301841 + 4 1 0 -1.911041 0.614221 -0.185475 + 5 1 0 -1.353546 -0.427522 0.941713 + 6 1 0 0.332573 1.011174 0.490528 + 7 1 0 0.845588 -1.338749 0.391352 + 8 1 0 0.981195 -1.059492 -1.210451 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.427306 0.000000 + 3 N 2.350498 1.406340 0.000000 + 4 H 1.012315 1.982499 3.196138 0.000000 + 5 H 1.020296 2.027815 2.700273 1.632968 0.000000 + 6 H 2.021276 1.013268 1.943234 2.376626 2.261948 + 7 H 2.451825 2.010708 1.018003 3.427219 2.443240 + 8 H 2.686813 1.964069 1.011715 3.495271 3.237624 + 6 7 8 + 6 H 0.000000 + 7 H 2.407313 0.000000 + 8 H 2.757117 1.631608 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.20D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.121359 -0.316866 -0.102453 + 2 7 0 0.001848 0.562866 -0.061428 + 3 7 0 1.218761 -0.136741 0.024967 + 4 1 0 -1.934651 0.238885 -0.335860 + 5 1 0 -1.294952 -0.725646 0.816115 + 6 1 0 -0.034933 1.152077 0.762094 + 7 1 0 1.130908 -0.950011 0.630941 + 8 1 0 1.438878 -0.480119 -0.900888 + --------------------------------------------------------------------- + Rotational constants (GHZ): 42.5773836 10.0956042 8.9573563 + Leave Link 202 at Wed Nov 27 13:35:30 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6668267961 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018786413 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6649481548 Hartrees. + Leave Link 301 at Wed Nov 27 13:35:30 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3691. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.36D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:35:30 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:35:30 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999994 0.003457 0.000030 0.000825 Ang= 0.41 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.271802473411 + Leave Link 401 at Wed Nov 27 13:35:30 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258068. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.206106887649 + DIIS: error= 1.02D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.206106887649 IErMin= 1 ErrMin= 1.02D-03 + ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-04 BMatP= 3.64D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.809 Goal= None Shift= 0.000 + GapD= 0.809 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.55D-04 MaxDP=2.78D-03 OVMax= 6.14D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.206490990706 Delta-E= -0.000384103057 Rises=F Damp=F + DIIS: error= 2.30D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.206490990706 IErMin= 2 ErrMin= 2.30D-04 + ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-06 BMatP= 3.64D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 + Coeff-Com: -0.110D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.109D+00 0.111D+01 + Gap= 0.420 Goal= None Shift= 0.000 + RMSDP=4.49D-05 MaxDP=8.78D-04 DE=-3.84D-04 OVMax= 1.86D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.206507225104 Delta-E= -0.000016234398 Rises=F Damp=F + DIIS: error= 1.11D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.206507225104 IErMin= 3 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 9.17D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: -0.545D-01 0.404D+00 0.651D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.544D-01 0.403D+00 0.651D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=2.39D-04 DE=-1.62D-05 OVMax= 3.86D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.206509275908 Delta-E= -0.000002050804 Rises=F Damp=F + DIIS: error= 2.95D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.206509275908 IErMin= 4 ErrMin= 2.95D-05 + ErrMax= 2.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-07 BMatP= 2.49D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.458D-02-0.925D-01 0.198D+00 0.890D+00 + Coeff: 0.458D-02-0.925D-01 0.198D+00 0.890D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=7.22D-06 MaxDP=1.17D-04 DE=-2.05D-06 OVMax= 2.59D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.206516967807 Delta-E= -0.000007691899 Rises=F Damp=F + DIIS: error= 2.89D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.206516967807 IErMin= 1 ErrMin= 2.89D-05 + ErrMax= 2.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-08 BMatP= 8.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=7.22D-06 MaxDP=1.17D-04 DE=-7.69D-06 OVMax= 6.58D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.206517017341 Delta-E= -0.000000049534 Rises=F Damp=F + DIIS: error= 5.18D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.206517017341 IErMin= 2 ErrMin= 5.18D-06 + ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-09 BMatP= 8.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.855D-01 0.915D+00 + Coeff: 0.855D-01 0.915D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=8.63D-07 MaxDP=1.49D-05 DE=-4.95D-08 OVMax= 2.91D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.206517020193 Delta-E= -0.000000002852 Rises=F Damp=F + DIIS: error= 4.90D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.206517020193 IErMin= 3 ErrMin= 4.90D-06 + ErrMax= 4.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-09 BMatP= 6.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.352D-01 0.455D+00 0.580D+00 + Coeff: -0.352D-01 0.455D+00 0.580D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=3.47D-07 MaxDP=7.62D-06 DE=-2.85D-09 OVMax= 1.58D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.206517023825 Delta-E= -0.000000003632 Rises=F Damp=F + DIIS: error= 5.02D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.206517023825 IErMin= 4 ErrMin= 5.02D-07 + ErrMax= 5.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-11 BMatP= 4.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.803D-02 0.307D-01 0.849D-01 0.892D+00 + Coeff: -0.803D-02 0.307D-01 0.849D-01 0.892D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=1.64D-07 MaxDP=2.98D-06 DE=-3.63D-09 OVMax= 5.81D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.206517023932 Delta-E= -0.000000000107 Rises=F Damp=F + DIIS: error= 1.75D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.206517023932 IErMin= 5 ErrMin= 1.75D-07 + ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-12 BMatP= 4.99D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.371D-02-0.634D-01-0.717D-01 0.158D+00 0.973D+00 + Coeff: 0.371D-02-0.634D-01-0.717D-01 0.158D+00 0.973D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=9.43D-08 MaxDP=1.53D-06 DE=-1.07D-10 OVMax= 3.40D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.206517023953 Delta-E= -0.000000000021 Rises=F Damp=F + DIIS: error= 7.41D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.206517023953 IErMin= 6 ErrMin= 7.41D-08 + ErrMax= 7.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 8.21D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.208D-02-0.268D-01-0.342D-01-0.798D-02 0.362D+00 0.705D+00 + Coeff: 0.208D-02-0.268D-01-0.342D-01-0.798D-02 0.362D+00 0.705D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=1.83D-08 MaxDP=3.57D-07 DE=-2.09D-11 OVMax= 7.65D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -167.206517023955 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.60D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.206517023955 IErMin= 7 ErrMin= 1.60D-08 + ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-14 BMatP= 1.21D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.846D-04 0.288D-02 0.270D-02-0.159D-01-0.654D-01 0.933D-01 + Coeff-Com: 0.983D+00 + Coeff: -0.846D-04 0.288D-02 0.270D-02-0.159D-01-0.654D-01 0.933D-01 + Coeff: 0.983D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=7.47D-09 MaxDP=1.39D-07 DE=-2.36D-12 OVMax= 2.88D-07 + + SCF Done: E(RwB97XD) = -167.206517024 A.U. after 11 cycles + NFock= 11 Conv=0.75D-08 -V/T= 2.0044 + KE= 1.664787232322D+02 PE=-5.605379642076D+02 EE= 1.421877757966D+02 + Leave Link 502 at Wed Nov 27 13:35:33 2024, MaxMem= 24159191040 cpu: 35.9 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3691. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:35:33 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:35:33 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:35:34 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-5.20032986D-01-2.37571170D-01 6.56627419D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000368279 0.000578986 0.003072903 + 2 7 0.000606564 0.000419241 0.003002375 + 3 7 -0.000872600 -0.000330726 -0.003109094 + 4 1 -0.000134794 -0.000929258 -0.003318642 + 5 1 -0.000322510 0.000300468 -0.000130779 + 6 1 0.000046810 -0.000212561 0.000129142 + 7 1 0.000326356 0.000158727 0.000345181 + 8 1 -0.000018106 0.000015123 0.000008914 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003318642 RMS 0.001329643 + Leave Link 716 at Wed Nov 27 13:35:34 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003618468 RMS 0.001008995 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 20 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .15004D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -4.70D-04 DEPred=-4.51D-04 R= 1.04D+00 + TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.4626D+00 4.2407D-01 + Trust test= 1.04D+00 RLast= 1.41D-01 DXMaxT set to 8.70D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.02011 0.02995 0.05106 0.11846 0.15104 + Eigenvalues --- 0.16090 0.20724 0.21494 0.34321 0.35952 + Eigenvalues --- 0.41382 0.43100 0.44198 0.45148 0.45786 + Eigenvalues --- 0.461671000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-3.83776270D-06 EMin= 2.01080057D-02 + Quartic linear search produced a step of 0.05651. + Iteration 1 RMS(Cart)= 0.00252201 RMS(Int)= 0.00001497 + Iteration 2 RMS(Cart)= 0.00000668 RMS(Int)= 0.00001287 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001287 + Iteration 1 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000218 + Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000243 + Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000265 + ITry= 1 IFail=0 DXMaxC= 7.57D-03 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.69722 0.00004 -0.00050 0.00123 0.00073 2.69795 + R2 1.91300 -0.00009 -0.00016 0.00033 0.00017 1.91317 + R3 1.92808 -0.00018 -0.00017 0.00001 -0.00016 1.92792 + R4 2.65760 -0.00020 0.00012 -0.00035 -0.00023 2.65737 + R5 1.91480 -0.00002 -0.00008 0.00011 0.00004 1.91483 + R6 1.92375 0.00006 -0.00006 0.00018 0.00012 1.92386 + R7 1.91186 -0.00001 -0.00001 -0.00003 -0.00005 1.91182 + A1 1.87599 0.00040 -0.00090 -0.00136 -0.00228 1.87371 + A2 1.93366 0.00093 -0.00068 0.00165 0.00096 1.93462 + A3 1.86590 0.00103 -0.00180 -0.00275 -0.00458 1.86133 + A4 1.95637 0.00063 -0.00047 0.00043 -0.00005 1.95632 + A5 1.93179 -0.00004 0.00106 -0.00244 -0.00141 1.93038 + A6 1.84497 0.00114 -0.00246 0.00040 -0.00206 1.84292 + A7 1.93833 0.00023 -0.00002 0.00089 0.00087 1.93920 + A8 1.87642 0.00003 0.00010 -0.00005 0.00005 1.87646 + A9 1.86750 0.00014 0.00033 -0.00036 -0.00003 1.86748 + D1 -2.96134 0.00362 0.00000 0.00000 0.00000 -2.96134 + D2 1.26676 0.00181 0.00270 0.00082 0.00354 1.27029 + D3 1.28900 0.00164 0.00312 0.00319 0.00629 1.29528 + D4 -0.76609 -0.00016 0.00582 0.00401 0.00982 -0.75627 + D5 -0.66895 -0.00090 0.00000 0.00000 0.00000 -0.66895 + D6 1.36861 -0.00058 0.00045 0.00003 0.00047 1.36909 + D7 1.43720 0.00014 -0.00060 -0.00247 -0.00305 1.43415 + D8 -2.80842 0.00046 -0.00015 -0.00244 -0.00258 -2.81101 + Item Value Threshold Converged? + Maximum Force 0.000369 0.000450 YES + RMS Force 0.000150 0.000300 YES + Maximum Displacement 0.007567 0.001800 NO + RMS Displacement 0.002520 0.001200 NO + Predicted change in Energy=-3.286450D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:35:34 2024, MaxMem= 24159191040 cpu: 0.7 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.248775 -0.136775 -0.030064 + 2 7 0 0.057027 0.391276 -0.263195 + 3 7 0 1.036061 -0.617385 -0.302511 + 4 1 0 -1.910251 0.613654 -0.185863 + 5 1 0 -1.356002 -0.423518 0.943133 + 6 1 0 0.332080 1.008505 0.491871 + 7 1 0 0.847429 -1.338640 0.390788 + 8 1 0 0.981812 -1.059070 -1.211076 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.427693 0.000000 + 3 N 2.350678 1.406218 0.000000 + 4 H 1.012407 1.981316 3.195280 0.000000 + 5 H 1.020211 2.028736 2.703919 1.630199 0.000000 + 6 H 2.020689 1.013287 1.941688 2.375558 2.259192 + 7 H 2.452685 2.011228 1.018064 3.427649 2.449008 + 8 H 2.687180 1.963978 1.011691 3.494724 3.241900 + 6 7 8 + 6 H 0.000000 + 7 H 2.405180 0.000000 + 8 H 2.756274 1.631622 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.11D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.121405 -0.317298 -0.102570 + 2 7 0 0.002027 0.562788 -0.061858 + 3 7 0 1.218841 -0.136671 0.025152 + 4 1 0 -1.933453 0.240189 -0.336566 + 5 1 0 -1.299504 -0.721435 0.817095 + 6 1 0 -0.034426 1.149567 0.763437 + 7 1 0 1.131755 -0.949838 0.631479 + 8 1 0 1.439392 -0.480211 -0.900513 + --------------------------------------------------------------------- + Rotational constants (GHZ): 42.5927302 10.0915162 8.9564443 + Leave Link 202 at Wed Nov 27 13:35:34 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6625861446 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018778043 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6607083403 Hartrees. + Leave Link 301 at Wed Nov 27 13:35:34 2024, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3691. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.36D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:35:34 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:35:34 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000186 0.000120 0.000113 Ang= 0.03 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:35:34 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258068. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.206515785169 + DIIS: error= 1.44D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.206515785169 IErMin= 1 ErrMin= 1.44D-04 + ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-06 BMatP= 3.84D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.810 Goal= None Shift= 0.000 + RMSDP=1.66D-05 MaxDP=2.66D-04 OVMax= 6.73D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -167.206520012905 Delta-E= -0.000004227735 Rises=F Damp=F + DIIS: error= 2.16D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.206520012905 IErMin= 2 ErrMin= 2.16D-05 + ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-08 BMatP= 3.84D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.125D+00 0.112D+01 + Coeff: -0.125D+00 0.112D+01 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=4.90D-06 MaxDP=8.82D-05 DE=-4.23D-06 OVMax= 2.09D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -167.206520205926 Delta-E= -0.000000193021 Rises=F Damp=F + DIIS: error= 7.30D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.206520205926 IErMin= 3 ErrMin= 7.30D-06 + ErrMax= 7.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 9.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.404D-01 0.265D+00 0.776D+00 + Coeff: -0.404D-01 0.265D+00 0.776D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=1.09D-06 MaxDP=1.82D-05 DE=-1.93D-07 OVMax= 4.33D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -167.206520217513 Delta-E= -0.000000011587 Rises=F Damp=F + DIIS: error= 4.12D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.206520217513 IErMin= 4 ErrMin= 4.12D-06 + ErrMax= 4.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-09 BMatP= 1.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.867D-02-0.121D+00 0.322D+00 0.790D+00 + Coeff: 0.867D-02-0.121D+00 0.322D+00 0.790D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=6.49D-07 MaxDP=1.21D-05 DE=-1.16D-08 OVMax= 2.63D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.206520221274 Delta-E= -0.000000003761 Rises=F Damp=F + DIIS: error= 9.13D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.206520221274 IErMin= 5 ErrMin= 9.13D-07 + ErrMax= 9.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 3.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.458D-02-0.476D-01 0.441D-01 0.211D+00 0.788D+00 + Coeff: 0.458D-02-0.476D-01 0.441D-01 0.211D+00 0.788D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=1.87D-07 MaxDP=2.60D-06 DE=-3.76D-09 OVMax= 6.43D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -167.206520221439 Delta-E= -0.000000000165 Rises=F Damp=F + DIIS: error= 2.06D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.206520221439 IErMin= 6 ErrMin= 2.06D-07 + ErrMax= 2.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 1.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.401D-03-0.173D-02-0.174D-01-0.162D-01 0.208D+00 0.827D+00 + Coeff: 0.401D-03-0.173D-02-0.174D-01-0.162D-01 0.208D+00 0.827D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=7.65D-08 MaxDP=1.26D-06 DE=-1.65D-10 OVMax= 2.74D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.206520221464 Delta-E= -0.000000000025 Rises=F Damp=F + DIIS: error= 8.87D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.206520221464 IErMin= 7 ErrMin= 8.87D-08 + ErrMax= 8.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-12 BMatP= 1.44D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.663D-03 0.758D-02-0.129D-01-0.412D-01-0.725D-01 0.266D+00 + Coeff-Com: 0.854D+00 + Coeff: -0.663D-03 0.758D-02-0.129D-01-0.412D-01-0.725D-01 0.266D+00 + Coeff: 0.854D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=3.76D-08 MaxDP=6.11D-07 DE=-2.51D-11 OVMax= 1.32D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -167.206520221469 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.65D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.206520221469 IErMin= 8 ErrMin= 1.65D-08 + ErrMax= 1.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-14 BMatP= 2.31D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.990D-05-0.795D-04 0.140D-02 0.173D-02-0.113D-01-0.529D-01 + Coeff-Com: -0.186D-01 0.108D+01 + Coeff: -0.990D-05-0.795D-04 0.140D-02 0.173D-02-0.113D-01-0.529D-01 + Coeff: -0.186D-01 0.108D+01 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=8.58D-09 MaxDP=1.75D-07 DE=-4.77D-12 OVMax= 2.98D-07 + + SCF Done: E(RwB97XD) = -167.206520221 A.U. after 8 cycles + NFock= 8 Conv=0.86D-08 -V/T= 2.0044 + KE= 1.664797202151D+02 PE=-5.605297093107D+02 EE= 1.421827605339D+02 + Leave Link 502 at Wed Nov 27 13:35:36 2024, MaxMem= 24159191040 cpu: 33.6 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3691. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:35:36 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:35:36 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:35:37 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-5.19954927D-01-2.36188488D-01 6.58181053D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000011750 0.001035965 0.003025495 + 2 7 0.000630806 0.000270749 0.003511612 + 3 7 -0.000705051 -0.000599209 -0.003241212 + 4 1 -0.000229786 -0.000968059 -0.003600240 + 5 1 0.000039855 0.000000413 -0.000010092 + 6 1 -0.000006987 0.000013299 0.000008059 + 7 1 0.000259963 0.000246544 0.000310164 + 8 1 -0.000000550 0.000000298 -0.000003787 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003600240 RMS 0.001422578 + Leave Link 716 at Wed Nov 27 13:35:37 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003834466 RMS 0.001058285 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 20 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .18684D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -3.20D-06 DEPred=-3.29D-06 R= 9.73D-01 + TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 1.4626D+00 4.2374D-02 + Trust test= 9.73D-01 RLast= 1.41D-02 DXMaxT set to 8.70D-01 + ITU= 1 1 0 + Eigenvalues --- 0.02011 0.02962 0.05129 0.11812 0.15113 + Eigenvalues --- 0.16673 0.20742 0.21557 0.34322 0.35908 + Eigenvalues --- 0.41381 0.43104 0.44223 0.45064 0.45797 + Eigenvalues --- 0.462131000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-8.66954971D-07. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 3.20D-06 SmlDif= 1.00D-05 + RMS Error= 0.5302416008D-04 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 0.97384 0.02616 + Iteration 1 RMS(Cart)= 0.00010011 RMS(Int)= 0.00000051 + Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000051 + Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000026 + ITry= 1 IFail=0 DXMaxC= 2.75D-04 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.69795 0.00004 -0.00002 0.00025 0.00023 2.69818 + R2 1.91317 -0.00001 0.00000 -0.00004 -0.00005 1.91312 + R3 1.92792 -0.00001 0.00000 -0.00005 -0.00004 1.92788 + R4 2.65737 0.00002 0.00001 0.00002 0.00003 2.65740 + R5 1.91483 0.00001 0.00000 0.00003 0.00003 1.91486 + R6 1.92386 -0.00001 0.00000 -0.00003 -0.00003 1.92383 + R7 1.91182 0.00000 0.00000 0.00000 0.00000 1.91182 + A1 1.87371 0.00063 0.00006 -0.00018 -0.00012 1.87359 + A2 1.93462 0.00054 -0.00003 -0.00027 -0.00030 1.93432 + A3 1.86133 0.00136 0.00012 0.00012 0.00024 1.86156 + A4 1.95632 0.00051 0.00000 0.00002 0.00002 1.95634 + A5 1.93038 0.00002 0.00004 -0.00013 -0.00010 1.93029 + A6 1.84292 0.00132 0.00005 -0.00001 0.00005 1.84296 + A7 1.93920 0.00008 -0.00002 0.00007 0.00005 1.93925 + A8 1.87646 0.00008 0.00000 -0.00001 -0.00001 1.87645 + A9 1.86748 0.00017 0.00000 0.00007 0.00007 1.86755 + D1 -2.96134 0.00383 0.00000 0.00000 0.00000 -2.96134 + D2 1.27029 0.00185 -0.00009 0.00009 -0.00001 1.27029 + D3 1.29528 0.00155 -0.00016 0.00011 -0.00006 1.29523 + D4 -0.75627 -0.00044 -0.00026 0.00019 -0.00006 -0.75633 + D5 -0.66895 -0.00093 0.00000 0.00000 0.00000 -0.66894 + D6 1.36909 -0.00064 -0.00001 0.00012 0.00011 1.36920 + D7 1.43415 0.00022 0.00008 -0.00016 -0.00008 1.43407 + D8 -2.81101 0.00051 0.00007 -0.00003 0.00004 -2.81097 + Item Value Threshold Converged? + Maximum Force 0.000052 0.000450 YES + RMS Force 0.000019 0.000300 YES + Maximum Displacement 0.000275 0.001800 YES + RMS Displacement 0.000100 0.001200 YES + Predicted change in Energy=-2.394726D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4277 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.0124 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0202 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4062 -DE/DX = 0.0 ! + ! R5 R(2,6) 1.0133 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0181 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0117 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 107.3558 -DE/DX = 0.0006 ! + ! A2 A(2,1,5) 110.8457 -DE/DX = 0.0005 ! + ! A3 A(4,1,5) 106.6461 -DE/DX = 0.0014 ! + ! A4 A(1,2,3) 112.0889 -DE/DX = 0.0005 ! + ! A5 A(1,2,6) 110.6029 -DE/DX = 0.0 ! + ! A6 A(3,2,6) 105.5913 -DE/DX = 0.0013 ! + ! A7 A(2,3,7) 111.1081 -DE/DX = 0.0001 ! + ! A8 A(2,3,8) 107.5134 -DE/DX = 0.0001 ! + ! A9 A(7,3,8) 106.9985 -DE/DX = 0.0002 ! + ! D1 D(4,1,2,3) -169.6723 -DE/DX = 0.0038 ! + ! D2 D(4,1,2,6) 72.7825 -DE/DX = 0.0018 ! + ! D3 D(5,1,2,3) 74.2143 -DE/DX = 0.0015 ! + ! D4 D(5,1,2,6) -43.3309 -DE/DX = -0.0004 ! + ! D5 D(1,2,3,7) -38.3278 -DE/DX = -0.0009 ! + ! D6 D(1,2,3,8) 78.4428 -DE/DX = -0.0006 ! + ! D7 D(6,2,3,7) 82.1706 -DE/DX = 0.0002 ! + ! D8 D(6,2,3,8) -161.0588 -DE/DX = 0.0005 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02397458 RMS(Int)= 0.01898008 + Iteration 2 RMS(Cart)= 0.00076945 RMS(Int)= 0.01896620 + Iteration 3 RMS(Cart)= 0.00001387 RMS(Int)= 0.01896620 + Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.01896620 + Iteration 1 RMS(Cart)= 0.01047754 RMS(Int)= 0.00867146 + Iteration 2 RMS(Cart)= 0.00482748 RMS(Int)= 0.00967053 + Iteration 3 RMS(Cart)= 0.00232230 RMS(Int)= 0.01073286 + Iteration 4 RMS(Cart)= 0.00115217 RMS(Int)= 0.01134954 + Iteration 5 RMS(Cart)= 0.00058255 RMS(Int)= 0.01167545 + Iteration 6 RMS(Cart)= 0.00029768 RMS(Int)= 0.01184363 + Iteration 7 RMS(Cart)= 0.00015298 RMS(Int)= 0.01192986 + Iteration 8 RMS(Cart)= 0.00007884 RMS(Int)= 0.01197403 + Iteration 9 RMS(Cart)= 0.00004069 RMS(Int)= 0.01199668 + Iteration 10 RMS(Cart)= 0.00002102 RMS(Int)= 0.01200830 + Iteration 11 RMS(Cart)= 0.00001086 RMS(Int)= 0.01201428 + Iteration 12 RMS(Cart)= 0.00000561 RMS(Int)= 0.01201736 + Iteration 13 RMS(Cart)= 0.00000290 RMS(Int)= 0.01201895 + Iteration 14 RMS(Cart)= 0.00000150 RMS(Int)= 0.01201977 + Iteration 15 RMS(Cart)= 0.00000077 RMS(Int)= 0.01202019 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:35:38 2024, MaxMem= 24159191040 cpu: 4.0 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.241348 -0.126403 0.003314 + 2 7 0 0.070443 0.385081 -0.233892 + 3 7 0 1.046033 -0.624761 -0.311576 + 4 1 0 -1.918354 0.583284 -0.249224 + 5 1 0 -1.379375 -0.395109 0.977800 + 6 1 0 0.330675 1.025713 0.506868 + 7 1 0 0.862294 -1.361271 0.366852 + 8 1 0 0.969014 -1.048488 -1.227059 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.427823 0.000000 + 3 N 2.362123 1.406269 0.000000 + 4 H 1.012802 1.998708 3.201695 0.000000 + 5 H 1.020234 2.044227 2.756417 1.659319 0.000000 + 6 H 2.013006 1.013339 1.976273 2.413618 2.272616 + 7 H 2.466246 2.009395 1.018073 3.448601 2.516308 + 8 H 2.692537 1.961869 1.011723 3.457707 3.286827 + 6 7 8 + 6 H 0.000000 + 7 H 2.449473 0.000000 + 8 H 2.777821 1.627813 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.70D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.125859 -0.313357 -0.088121 + 2 7 0 0.006095 0.556352 -0.057067 + 3 7 0 1.227053 -0.136828 0.022654 + 4 1 0 -1.922378 0.201159 -0.443928 + 5 1 0 -1.348857 -0.688050 0.834243 + 6 1 0 -0.060058 1.181306 0.737861 + 7 1 0 1.145805 -0.948167 0.632244 + 8 1 0 1.434463 -0.489416 -0.902682 + --------------------------------------------------------------------- + Rotational constants (GHZ): 42.8665050 9.9793513 8.8926614 + Leave Link 202 at Wed Nov 27 13:35:38 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.4901039142 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018721376 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.4882317766 Hartrees. + Leave Link 301 at Wed Nov 27 13:35:38 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3688. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.48D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:35:38 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:35:38 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999961 0.008679 0.001568 0.000419 Ang= 1.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.272615566452 + Leave Link 401 at Wed Nov 27 13:35:38 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258026. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.205093449888 + DIIS: error= 2.51D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.205093449888 IErMin= 1 ErrMin= 2.51D-03 + ErrMax= 2.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-03 BMatP= 1.46D-03 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.816 Goal= None Shift= 0.000 + GapD= 0.816 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.13D-04 MaxDP=6.47D-03 OVMax= 1.27D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.206800351298 Delta-E= -0.001706901410 Rises=F Damp=F + DIIS: error= 3.63D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.206800351298 IErMin= 2 ErrMin= 3.63D-04 + ErrMax= 3.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-05 BMatP= 1.46D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.63D-03 + Coeff-Com: -0.140D+00 0.114D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.140D+00 0.114D+01 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=1.05D-04 MaxDP=2.36D-03 DE=-1.71D-03 OVMax= 4.52D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.206891262477 Delta-E= -0.000090911179 Rises=F Damp=F + DIIS: error= 1.19D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.206891262477 IErMin= 3 ErrMin= 1.19D-04 + ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 3.68D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 + Coeff-Com: 0.585D-02-0.150D+00 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.585D-02-0.150D+00 0.114D+01 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=3.06D-05 MaxDP=5.62D-04 DE=-9.09D-05 OVMax= 1.18D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.206895178030 Delta-E= -0.000003915553 Rises=F Damp=F + DIIS: error= 2.92D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.206895178030 IErMin= 4 ErrMin= 2.92D-05 + ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 1.45D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.980D-02-0.106D+00 0.311D+00 0.785D+00 + Coeff: 0.980D-02-0.106D+00 0.311D+00 0.785D+00 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=8.02D-06 MaxDP=1.29D-04 DE=-3.92D-06 OVMax= 3.15D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.206900674228 Delta-E= -0.000005496197 Rises=F Damp=F + DIIS: error= 2.30D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.206900674228 IErMin= 1 ErrMin= 2.30D-05 + ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.24D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=8.02D-06 MaxDP=1.29D-04 DE=-5.50D-06 OVMax= 1.13D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -167.206900731442 Delta-E= -0.000000057215 Rises=F Damp=F + DIIS: error= 1.27D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.206900731442 IErMin= 2 ErrMin= 1.27D-05 + ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-08 BMatP= 1.24D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.346D+00 0.654D+00 + Coeff: 0.346D+00 0.654D+00 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=1.33D-06 MaxDP=3.48D-05 DE=-5.72D-08 OVMax= 6.26D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.206900764097 Delta-E= -0.000000032655 Rises=F Damp=F + DIIS: error= 5.23D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.206900764097 IErMin= 3 ErrMin= 5.23D-06 + ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-09 BMatP= 4.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.432D-01 0.259D+00 0.784D+00 + Coeff: -0.432D-01 0.259D+00 0.784D+00 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=7.11D-07 MaxDP=1.29D-05 DE=-3.27D-08 OVMax= 2.54D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.206900770344 Delta-E= -0.000000006246 Rises=F Damp=F + DIIS: error= 6.39D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.206900770344 IErMin= 4 ErrMin= 6.39D-07 + ErrMax= 6.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-11 BMatP= 7.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.867D-02 0.549D-02 0.355D-01 0.968D+00 + Coeff: -0.867D-02 0.549D-02 0.355D-01 0.968D+00 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=2.66D-07 MaxDP=5.36D-06 DE=-6.25D-09 OVMax= 1.04D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.206900770572 Delta-E= -0.000000000229 Rises=F Damp=F + DIIS: error= 3.59D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.206900770572 IErMin= 5 ErrMin= 3.59D-07 + ErrMax= 3.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 8.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.650D-02-0.549D-01-0.163D+00 0.377D+00 0.834D+00 + Coeff: 0.650D-02-0.549D-01-0.163D+00 0.377D+00 0.834D+00 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=1.44D-07 MaxDP=2.87D-06 DE=-2.29D-10 OVMax= 6.19D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.206900770632 Delta-E= -0.000000000060 Rises=F Damp=F + DIIS: error= 8.98D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.206900770632 IErMin= 6 ErrMin= 8.98D-08 + ErrMax= 8.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 3.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.201D-02-0.118D-01-0.363D-01 0.186D-02 0.176D+00 0.869D+00 + Coeff: 0.201D-02-0.118D-01-0.363D-01 0.186D-02 0.176D+00 0.869D+00 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=2.65D-08 MaxDP=5.16D-07 DE=-5.96D-11 OVMax= 1.19D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.206900770636 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.206900770636 IErMin= 7 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-14 BMatP= 1.13D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.123D-03 0.194D-02 0.574D-02-0.275D-01-0.255D-01 0.160D+00 + Coeff-Com: 0.885D+00 + Coeff: -0.123D-03 0.194D-02 0.574D-02-0.275D-01-0.255D-01 0.160D+00 + Coeff: 0.885D+00 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=6.09D-09 MaxDP=9.78D-08 DE=-3.98D-12 OVMax= 2.70D-07 + + SCF Done: E(RwB97XD) = -167.206900771 A.U. after 11 cycles + NFock= 11 Conv=0.61D-08 -V/T= 2.0046 + KE= 1.664492616431D+02 PE=-5.601934091128D+02 EE= 1.420490149225D+02 + Leave Link 502 at Wed Nov 27 13:35:40 2024, MaxMem= 24159191040 cpu: 35.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3688. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:35:40 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:35:40 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:35:41 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-5.50324959D-01-2.24449102D-01 5.91717289D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.002646166 -0.002492977 -0.000396953 + 2 7 -0.007036948 0.002019367 0.001980180 + 3 7 -0.002474437 0.001333596 0.000392512 + 4 1 0.002112196 -0.001806176 -0.000205686 + 5 1 -0.000296248 0.003266667 -0.001755057 + 6 1 0.004438184 -0.003607434 -0.000326747 + 7 1 0.000557819 0.000592914 0.000629789 + 8 1 0.000053268 0.000694041 -0.000318037 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007036948 RMS 0.002371845 + Leave Link 716 at Wed Nov 27 13:35:41 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004120438 RMS 0.001974111 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 21 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .20150D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.01995 0.02940 0.05093 0.11912 0.15094 + Eigenvalues --- 0.16642 0.20738 0.21553 0.34341 0.35880 + Eigenvalues --- 0.41370 0.43105 0.44219 0.45060 0.45796 + Eigenvalues --- 0.462081000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-8.04282977D-04 EMin= 1.99459873D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02195782 RMS(Int)= 0.00066039 + Iteration 2 RMS(Cart)= 0.00057494 RMS(Int)= 0.00021037 + Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00021037 + Iteration 1 RMS(Cart)= 0.00004206 RMS(Int)= 0.00003052 + Iteration 2 RMS(Cart)= 0.00001620 RMS(Int)= 0.00003393 + Iteration 3 RMS(Cart)= 0.00000637 RMS(Int)= 0.00003682 + Iteration 4 RMS(Cart)= 0.00000258 RMS(Int)= 0.00003816 + Iteration 5 RMS(Cart)= 0.00000110 RMS(Int)= 0.00003873 + Iteration 6 RMS(Cart)= 0.00000049 RMS(Int)= 0.00003896 + ITry= 1 IFail=0 DXMaxC= 6.69D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.69819 -0.00412 0.00000 -0.00726 -0.00726 2.69094 + R2 1.91392 -0.00263 0.00000 -0.00316 -0.00316 1.91076 + R3 1.92796 -0.00250 0.00000 -0.00379 -0.00379 1.92417 + R4 2.65746 -0.00321 0.00000 0.00160 0.00160 2.65906 + R5 1.91493 -0.00138 0.00000 -0.00139 -0.00139 1.91354 + R6 1.92388 -0.00011 0.00000 -0.00116 -0.00116 1.92272 + R7 1.91188 -0.00001 0.00000 -0.00030 -0.00030 1.91158 + A1 1.89831 -0.00112 0.00000 -0.01620 -0.01652 1.88179 + A2 1.95770 -0.00065 0.00000 -0.01218 -0.01247 1.94523 + A3 1.90952 -0.00027 0.00000 -0.02882 -0.02943 1.88009 + A4 1.97067 -0.00068 0.00000 -0.00629 -0.00640 1.96427 + A5 1.91874 0.00363 0.00000 0.01731 0.01691 1.93565 + A6 1.89253 -0.00360 0.00000 -0.04172 -0.04173 1.85080 + A7 1.93637 0.00028 0.00000 0.00105 0.00102 1.93738 + A8 1.87332 -0.00050 0.00000 0.00240 0.00236 1.87568 + A9 1.86113 0.00079 0.00000 0.00708 0.00699 1.86812 + D1 -2.82172 -0.00042 0.00000 0.00000 0.00000 -2.82171 + D2 1.34562 0.00206 0.00000 0.04537 0.04570 1.39132 + D3 1.34689 0.00110 0.00000 0.05510 0.05468 1.40158 + D4 -0.76896 0.00358 0.00000 0.10047 0.10038 -0.66858 + D5 -0.66895 -0.00140 0.00000 0.00000 0.00000 -0.66895 + D6 1.35808 -0.00058 0.00000 0.01043 0.01032 1.36840 + D7 1.46170 0.00022 0.00000 -0.01169 -0.01141 1.45029 + D8 -2.79446 0.00104 0.00000 -0.00126 -0.00109 -2.79555 + Item Value Threshold Converged? + Maximum Force 0.004120 0.000450 NO + RMS Force 0.002015 0.000300 NO + Maximum Displacement 0.066901 0.001800 NO + RMS Displacement 0.021883 0.001200 NO + Predicted change in Energy=-4.090762D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:35:41 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.243075 -0.141191 0.000837 + 2 7 0 0.058538 0.385385 -0.236324 + 3 7 0 1.041035 -0.618977 -0.313297 + 4 1 0 -1.915588 0.569150 -0.255141 + 5 1 0 -1.382688 -0.359707 0.985493 + 6 1 0 0.343297 0.998207 0.517816 + 7 1 0 0.862914 -1.356134 0.365006 + 8 1 0 0.974948 -1.038686 -1.231307 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.423982 0.000000 + 3 N 2.354594 1.407113 0.000000 + 4 H 1.011130 1.982750 3.186949 0.000000 + 5 H 1.018228 2.031041 2.761975 1.638881 0.000000 + 6 H 2.020414 1.012603 1.947528 2.425720 2.245367 + 7 H 2.458433 2.010350 1.017459 3.436768 2.533890 + 8 H 2.691339 1.964123 1.011566 3.448657 3.306609 + 6 7 8 + 6 H 0.000000 + 7 H 2.415837 0.000000 + 8 H 2.758142 1.631423 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.30D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.121644 -0.318285 -0.087115 + 2 7 0 0.001974 0.556144 -0.063015 + 3 7 0 1.223353 -0.137156 0.023786 + 4 1 0 -1.910126 0.201002 -0.449080 + 5 1 0 -1.364531 -0.638429 0.848461 + 6 1 0 -0.031833 1.165694 0.744865 + 7 1 0 1.142305 -0.943001 0.639633 + 8 1 0 1.438404 -0.490183 -0.899465 + --------------------------------------------------------------------- + Rotational constants (GHZ): 42.9423891 10.0213647 8.9449100 + Leave Link 202 at Wed Nov 27 13:35:41 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6422110387 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018639428 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6403470958 Hartrees. + Leave Link 301 at Wed Nov 27 13:35:41 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3689. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.43D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:35:41 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:35:41 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999991 0.004264 0.000160 0.000746 Ang= 0.50 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.271665589914 + Leave Link 401 at Wed Nov 27 13:35:42 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258026. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.206935982846 + DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.206935982846 IErMin= 1 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-04 BMatP= 3.52D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.818 Goal= None Shift= 0.000 + GapD= 0.818 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.53D-04 MaxDP=2.57D-03 OVMax= 6.31D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.207307576804 Delta-E= -0.000371593959 Rises=F Damp=F + DIIS: error= 2.05D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207307576804 IErMin= 2 ErrMin= 2.05D-04 + ErrMax= 2.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-06 BMatP= 3.52D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 + Coeff-Com: -0.111D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.110D+00 0.111D+01 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=4.44D-05 MaxDP=9.41D-04 DE=-3.72D-04 OVMax= 1.93D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.207323271377 Delta-E= -0.000015694573 Rises=F Damp=F + DIIS: error= 1.04D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207323271377 IErMin= 3 ErrMin= 1.04D-04 + ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 8.81D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 + Coeff-Com: -0.539D-01 0.398D+00 0.656D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.538D-01 0.398D+00 0.656D+00 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=1.04D-05 MaxDP=2.08D-04 DE=-1.57D-05 OVMax= 3.88D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.207325172419 Delta-E= -0.000001901041 Rises=F Damp=F + DIIS: error= 2.98D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207325172419 IErMin= 4 ErrMin= 2.98D-05 + ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-07 BMatP= 2.30D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.464D-02-0.929D-01 0.204D+00 0.885D+00 + Coeff: 0.464D-02-0.929D-01 0.204D+00 0.885D+00 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=7.02D-06 MaxDP=1.14D-04 DE=-1.90D-06 OVMax= 2.54D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.207333406566 Delta-E= -0.000008234148 Rises=F Damp=F + DIIS: error= 3.01D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207333406566 IErMin= 1 ErrMin= 3.01D-05 + ErrMax= 3.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-08 BMatP= 8.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=7.02D-06 MaxDP=1.14D-04 DE=-8.23D-06 OVMax= 6.36D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.207333458413 Delta-E= -0.000000051846 Rises=F Damp=F + DIIS: error= 5.76D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207333458413 IErMin= 2 ErrMin= 5.76D-06 + ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-09 BMatP= 8.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.746D-01 0.925D+00 + Coeff: 0.746D-01 0.925D+00 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=8.64D-07 MaxDP=1.56D-05 DE=-5.18D-08 OVMax= 2.81D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.207333461103 Delta-E= -0.000000002690 Rises=F Damp=F + DIIS: error= 4.73D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207333461103 IErMin= 3 ErrMin= 4.73D-06 + ErrMax= 4.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-09 BMatP= 6.62D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.340D-01 0.454D+00 0.580D+00 + Coeff: -0.340D-01 0.454D+00 0.580D+00 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=3.25D-07 MaxDP=7.71D-06 DE=-2.69D-09 OVMax= 1.58D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.207333464547 Delta-E= -0.000000003444 Rises=F Damp=F + DIIS: error= 4.85D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207333464547 IErMin= 4 ErrMin= 4.85D-07 + ErrMax= 4.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-11 BMatP= 4.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.863D-02 0.434D-01 0.104D+00 0.861D+00 + Coeff: -0.863D-02 0.434D-01 0.104D+00 0.861D+00 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=1.46D-07 MaxDP=2.42D-06 DE=-3.44D-09 OVMax= 5.14D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.207333464650 Delta-E= -0.000000000103 Rises=F Damp=F + DIIS: error= 1.93D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.207333464650 IErMin= 5 ErrMin= 1.93D-07 + ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-12 BMatP= 5.37D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.319D-02-0.569D-01-0.618D-01 0.171D+00 0.944D+00 + Coeff: 0.319D-02-0.569D-01-0.618D-01 0.171D+00 0.944D+00 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=8.63D-08 MaxDP=1.40D-06 DE=-1.03D-10 OVMax= 3.08D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.207333464671 Delta-E= -0.000000000021 Rises=F Damp=F + DIIS: error= 7.92D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.207333464671 IErMin= 6 ErrMin= 7.92D-08 + ErrMax= 7.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 8.99D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.221D-02-0.276D-01-0.358D-01-0.253D-01 0.359D+00 0.728D+00 + Coeff: 0.221D-02-0.276D-01-0.358D-01-0.253D-01 0.359D+00 0.728D+00 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=2.25D-08 MaxDP=4.29D-07 DE=-2.06D-11 OVMax= 9.00D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -167.207333464672 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.32D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.207333464672 IErMin= 7 ErrMin= 1.32D-08 + ErrMax= 1.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-14 BMatP= 1.51D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.170D-04 0.187D-02 0.148D-02-0.160D-01-0.540D-01 0.661D-01 + Coeff-Com: 0.100D+01 + Coeff: -0.170D-04 0.187D-02 0.148D-02-0.160D-01-0.540D-01 0.661D-01 + Coeff: 0.100D+01 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=7.65D-09 MaxDP=1.44D-07 DE=-1.08D-12 OVMax= 2.83D-07 + + SCF Done: E(RwB97XD) = -167.207333465 A.U. after 11 cycles + NFock= 11 Conv=0.76D-08 -V/T= 2.0044 + KE= 1.664802258261D+02 PE=-5.605133827216D+02 EE= 1.421854763351D+02 + Leave Link 502 at Wed Nov 27 13:35:44 2024, MaxMem= 24159191040 cpu: 35.9 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3689. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:35:44 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:35:44 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:35:45 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-5.53567943D-01-2.05736263D-01 6.01663689D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000626570 0.000565773 0.001885922 + 2 7 0.000291001 0.000275672 0.002241083 + 3 7 -0.000645630 -0.000045912 -0.002230839 + 4 1 -0.000174593 -0.000829883 -0.002233774 + 5 1 -0.000329030 0.000286047 0.000034004 + 6 1 0.000117162 -0.000290809 0.000008492 + 7 1 0.000121358 0.000047093 0.000270418 + 8 1 -0.000006838 -0.000007981 0.000024694 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002241083 RMS 0.000934020 + Leave Link 716 at Wed Nov 27 13:35:45 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002515441 RMS 0.000703956 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 21 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .14300D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -4.33D-04 DEPred=-4.09D-04 R= 1.06D+00 + TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.4626D+00 4.1237D-01 + Trust test= 1.06D+00 RLast= 1.37D-01 DXMaxT set to 8.70D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.01951 0.02857 0.05097 0.11974 0.15142 + Eigenvalues --- 0.16665 0.20751 0.21539 0.34329 0.35913 + Eigenvalues --- 0.41293 0.43105 0.44209 0.45176 0.45788 + Eigenvalues --- 0.461301000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-3.02039993D-06 EMin= 1.95078330D-02 + Quartic linear search produced a step of 0.07254. + Iteration 1 RMS(Cart)= 0.00233969 RMS(Int)= 0.00001853 + Iteration 2 RMS(Cart)= 0.00000777 RMS(Int)= 0.00001657 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001657 + Iteration 1 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000259 + Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000288 + Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000313 + ITry= 1 IFail=0 DXMaxC= 7.46D-03 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.69094 -0.00017 -0.00053 0.00046 -0.00007 2.69086 + R2 1.91076 0.00010 -0.00023 0.00087 0.00064 1.91140 + R3 1.92417 0.00002 -0.00028 0.00057 0.00029 1.92447 + R4 2.65906 -0.00026 0.00012 -0.00009 0.00003 2.65909 + R5 1.91354 -0.00014 -0.00010 -0.00009 -0.00019 1.91335 + R6 1.92272 0.00012 -0.00008 0.00039 0.00031 1.92303 + R7 1.91158 -0.00002 -0.00002 0.00000 -0.00002 1.91157 + A1 1.88179 0.00042 -0.00120 -0.00027 -0.00150 1.88029 + A2 1.94523 0.00068 -0.00090 0.00130 0.00038 1.94561 + A3 1.88009 0.00058 -0.00214 -0.00306 -0.00524 1.87485 + A4 1.96427 0.00020 -0.00046 -0.00040 -0.00087 1.96340 + A5 1.93565 0.00009 0.00123 -0.00156 -0.00037 1.93528 + A6 1.85080 0.00077 -0.00303 0.00048 -0.00255 1.84825 + A7 1.93738 0.00002 0.00007 -0.00049 -0.00042 1.93696 + A8 1.87568 0.00005 0.00017 -0.00008 0.00008 1.87576 + A9 1.86812 0.00009 0.00051 -0.00088 -0.00038 1.86774 + D1 -2.82171 0.00252 0.00000 0.00000 0.00000 -2.82171 + D2 1.39132 0.00135 0.00331 0.00072 0.00406 1.39538 + D3 1.40158 0.00116 0.00397 0.00314 0.00708 1.40865 + D4 -0.66858 0.00000 0.00728 0.00386 0.01114 -0.65744 + D5 -0.66895 -0.00057 0.00000 0.00000 0.00000 -0.66895 + D6 1.36840 -0.00042 0.00075 -0.00137 -0.00063 1.36777 + D7 1.45029 0.00016 -0.00083 -0.00184 -0.00265 1.44764 + D8 -2.79555 0.00031 -0.00008 -0.00322 -0.00328 -2.79883 + Item Value Threshold Converged? + Maximum Force 0.000293 0.000450 YES + RMS Force 0.000143 0.000300 YES + Maximum Displacement 0.007455 0.001800 NO + RMS Displacement 0.002338 0.001200 NO + Predicted change in Energy=-3.546844D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:35:45 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.242518 -0.142889 0.000652 + 2 7 0 0.058253 0.385567 -0.236723 + 3 7 0 1.041305 -0.618253 -0.313970 + 4 1 0 -1.915201 0.567722 -0.255476 + 5 1 0 -1.384279 -0.355761 0.986398 + 6 1 0 0.343537 0.995515 0.519410 + 7 1 0 0.863349 -1.355474 0.364550 + 8 1 0 0.974938 -1.038381 -1.231758 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.423944 0.000000 + 3 N 2.353892 1.407129 0.000000 + 4 H 1.011470 1.981931 3.186045 0.000000 + 5 H 1.018383 2.031376 2.764655 1.636139 0.000000 + 6 H 2.020061 1.012502 1.945675 2.425974 2.242627 + 7 H 2.457124 2.010207 1.017621 3.435615 2.537312 + 8 H 2.690327 1.964188 1.011557 3.447550 3.309395 + 6 7 8 + 6 H 0.000000 + 7 H 2.412745 0.000000 + 8 H 2.757171 1.631319 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.97D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.121046 -0.318879 -0.086965 + 2 7 0 0.001946 0.556319 -0.063816 + 3 7 0 1.223193 -0.137119 0.024003 + 4 1 0 -1.909228 0.200824 -0.449939 + 5 1 0 -1.368265 -0.633027 0.849678 + 6 1 0 -0.030712 1.164039 0.745363 + 7 1 0 1.141472 -0.942242 0.640971 + 8 1 0 1.438084 -0.491839 -0.898626 + --------------------------------------------------------------------- + Rotational constants (GHZ): 42.9355093 10.0244186 8.9485573 + Leave Link 202 at Wed Nov 27 13:35:45 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6476728196 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018624776 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6458103420 Hartrees. + Leave Link 301 at Wed Nov 27 13:35:45 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3689. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.42D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:35:45 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:35:45 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000654 0.000109 0.000103 Ang= 0.08 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:35:45 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258026. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.207332236028 + DIIS: error= 1.32D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207332236028 IErMin= 1 ErrMin= 1.32D-04 + ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-06 BMatP= 4.17D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.819 Goal= None Shift= 0.000 + RMSDP=1.74D-05 MaxDP=2.89D-04 OVMax= 6.86D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -167.207336752161 Delta-E= -0.000004516133 Rises=F Damp=F + DIIS: error= 2.26D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207336752161 IErMin= 2 ErrMin= 2.26D-05 + ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 4.17D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D+00 0.111D+01 + Coeff: -0.113D+00 0.111D+01 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=5.03D-06 MaxDP=9.97D-05 DE=-4.52D-06 OVMax= 2.09D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -167.207336942550 Delta-E= -0.000000190389 Rises=F Damp=F + DIIS: error= 1.61D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207336942550 IErMin= 3 ErrMin= 1.61D-05 + ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-08 BMatP= 1.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.648D-01 0.480D+00 0.585D+00 + Coeff: -0.648D-01 0.480D+00 0.585D+00 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=1.18D-06 MaxDP=2.29D-05 DE=-1.90D-07 OVMax= 5.11D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -167.207336979581 Delta-E= -0.000000037031 Rises=F Damp=F + DIIS: error= 2.98D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207336979581 IErMin= 4 ErrMin= 2.98D-06 + ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-09 BMatP= 4.78D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D-01-0.134D+00 0.938D-01 0.103D+01 + Coeff: 0.105D-01-0.134D+00 0.938D-01 0.103D+01 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=8.82D-07 MaxDP=1.60D-05 DE=-3.70D-08 OVMax= 3.21D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.207336983534 Delta-E= -0.000000003954 Rises=F Damp=F + DIIS: error= 8.53D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.207336983534 IErMin= 5 ErrMin= 8.53D-07 + ErrMax= 8.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 2.64D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.527D-02-0.567D-01 0.109D-01 0.313D+00 0.727D+00 + Coeff: 0.527D-02-0.567D-01 0.109D-01 0.313D+00 0.727D+00 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=1.81D-07 MaxDP=3.48D-06 DE=-3.95D-09 OVMax= 5.74D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -167.207336983706 Delta-E= -0.000000000172 Rises=F Damp=F + DIIS: error= 2.30D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.207336983706 IErMin= 6 ErrMin= 2.30D-07 + ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 1.36D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-03 0.371D-02-0.891D-02-0.604D-01 0.182D+00 0.883D+00 + Coeff: -0.119D-03 0.371D-02-0.891D-02-0.604D-01 0.182D+00 0.883D+00 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=9.72D-08 MaxDP=1.83D-06 DE=-1.72D-10 OVMax= 3.13D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.207336983737 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 9.57D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.207336983737 IErMin= 7 ErrMin= 9.57D-08 + ErrMax= 9.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 1.61D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.678D-03 0.779D-02-0.349D-02-0.537D-01-0.395D-01 0.229D+00 + Coeff-Com: 0.861D+00 + Coeff: -0.678D-03 0.779D-02-0.349D-02-0.537D-01-0.395D-01 0.229D+00 + Coeff: 0.861D+00 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=3.41D-08 MaxDP=6.90D-07 DE=-3.01D-11 OVMax= 1.19D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -167.207336983738 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.40D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.207336983738 IErMin= 8 ErrMin= 1.40D-08 + ErrMax= 1.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-14 BMatP= 1.60D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.279D-04-0.508D-03 0.677D-03 0.560D-02-0.865D-02-0.658D-01 + Coeff-Com: -0.572D-01 0.113D+01 + Coeff: 0.279D-04-0.508D-03 0.677D-03 0.560D-02-0.865D-02-0.658D-01 + Coeff: -0.572D-01 0.113D+01 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=9.26D-09 MaxDP=1.65D-07 DE=-1.88D-12 OVMax= 3.44D-07 + + SCF Done: E(RwB97XD) = -167.207336984 A.U. after 8 cycles + NFock= 8 Conv=0.93D-08 -V/T= 2.0044 + KE= 1.664813917552D+02 PE=-5.605241814581D+02 EE= 1.421896423771D+02 + Leave Link 502 at Wed Nov 27 13:35:47 2024, MaxMem= 24159191040 cpu: 33.4 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3689. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:35:48 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:35:48 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:35:49 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-5.55061399D-01-2.03830222D-01 6.02901777D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000126446 0.001105544 0.002092322 + 2 7 0.000563931 0.000103914 0.002455844 + 3 7 -0.000520620 -0.000343301 -0.002248143 + 4 1 -0.000071603 -0.000994513 -0.002493275 + 5 1 0.000007009 0.000002010 0.000023290 + 6 1 -0.000008891 0.000003534 -0.000002821 + 7 1 0.000154245 0.000122571 0.000175952 + 8 1 0.000002376 0.000000241 -0.000003169 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002493275 RMS 0.001014482 + Leave Link 716 at Wed Nov 27 13:35:49 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002764911 RMS 0.000758867 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 21 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .24696D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -3.52D-06 DEPred=-3.55D-06 R= 9.92D-01 + TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 1.4626D+00 4.7147D-02 + Trust test= 9.92D-01 RLast= 1.57D-02 DXMaxT set to 8.70D-01 + ITU= 1 1 0 + Eigenvalues --- 0.01943 0.02792 0.05152 0.12100 0.15150 + Eigenvalues --- 0.16817 0.20752 0.21783 0.34529 0.35887 + Eigenvalues --- 0.41291 0.43084 0.44155 0.45185 0.45817 + Eigenvalues --- 0.461791000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-4.62565421D-07. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 3.52D-06 SmlDif= 1.00D-05 + RMS Error= 0.5342223905D-04 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 0.98977 0.01023 + Iteration 1 RMS(Cart)= 0.00013798 RMS(Int)= 0.00000037 + Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000037 + Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000024 + ITry= 1 IFail=0 DXMaxC= 2.74D-04 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.69086 0.00007 0.00000 0.00028 0.00028 2.69115 + R2 1.91140 -0.00002 -0.00001 -0.00005 -0.00006 1.91135 + R3 1.92447 0.00002 0.00000 0.00004 0.00004 1.92450 + R4 2.65909 0.00002 0.00000 0.00002 0.00001 2.65910 + R5 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 + R6 1.92303 0.00000 0.00000 -0.00002 -0.00002 1.92300 + R7 1.91157 0.00000 0.00000 -0.00001 -0.00001 1.91155 + A1 1.88029 0.00052 0.00002 0.00014 0.00016 1.88045 + A2 1.94561 0.00041 0.00000 -0.00018 -0.00018 1.94543 + A3 1.87485 0.00093 0.00005 -0.00009 -0.00003 1.87481 + A4 1.96340 0.00029 0.00001 -0.00021 -0.00020 1.96319 + A5 1.93528 0.00000 0.00000 -0.00012 -0.00012 1.93516 + A6 1.84825 0.00096 0.00003 0.00003 0.00006 1.84831 + A7 1.93696 0.00006 0.00000 0.00016 0.00016 1.93712 + A8 1.87576 0.00004 0.00000 0.00003 0.00003 1.87580 + A9 1.86774 0.00009 0.00000 0.00012 0.00013 1.86787 + D1 -2.82171 0.00276 0.00000 0.00000 0.00000 -2.82171 + D2 1.39538 0.00136 -0.00004 0.00018 0.00014 1.39551 + D3 1.40865 0.00109 -0.00007 0.00012 0.00005 1.40870 + D4 -0.65744 -0.00032 -0.00011 0.00030 0.00018 -0.65726 + D5 -0.66895 -0.00060 0.00000 0.00000 0.00000 -0.66894 + D6 1.36777 -0.00043 0.00001 0.00025 0.00026 1.36803 + D7 1.44764 0.00020 0.00003 -0.00025 -0.00022 1.44742 + D8 -2.79883 0.00037 0.00003 0.00000 0.00004 -2.79879 + Item Value Threshold Converged? + Maximum Force 0.000071 0.000450 YES + RMS Force 0.000025 0.000300 YES + Maximum Displacement 0.000274 0.001800 YES + RMS Displacement 0.000138 0.001200 YES + Predicted change in Energy=-2.835814D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4239 -DE/DX = 0.0001 ! + ! R2 R(1,4) 1.0115 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0184 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4071 -DE/DX = 0.0 ! + ! R5 R(2,6) 1.0125 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0176 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0116 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 107.7329 -DE/DX = 0.0005 ! + ! A2 A(2,1,5) 111.475 -DE/DX = 0.0004 ! + ! A3 A(4,1,5) 107.4207 -DE/DX = 0.0009 ! + ! A4 A(1,2,3) 112.4943 -DE/DX = 0.0003 ! + ! A5 A(1,2,6) 110.8833 -DE/DX = 0.0 ! + ! A6 A(3,2,6) 105.8968 -DE/DX = 0.001 ! + ! A7 A(2,3,7) 110.9797 -DE/DX = 0.0001 ! + ! A8 A(2,3,8) 107.4733 -DE/DX = 0.0 ! + ! A9 A(7,3,8) 107.0138 -DE/DX = 0.0001 ! + ! D1 D(4,1,2,3) -161.6723 -DE/DX = 0.0028 ! + ! D2 D(4,1,2,6) 79.9492 -DE/DX = 0.0014 ! + ! D3 D(5,1,2,3) 80.71 -DE/DX = 0.0011 ! + ! D4 D(5,1,2,6) -37.6686 -DE/DX = -0.0003 ! + ! D5 D(1,2,3,7) -38.3278 -DE/DX = -0.0006 ! + ! D6 D(1,2,3,8) 78.3675 -DE/DX = -0.0004 ! + ! D7 D(6,2,3,7) 82.9438 -DE/DX = 0.0002 ! + ! D8 D(6,2,3,8) -160.361 -DE/DX = 0.0004 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02368499 RMS(Int)= 0.01890746 + Iteration 2 RMS(Cart)= 0.00076780 RMS(Int)= 0.01889351 + Iteration 3 RMS(Cart)= 0.00001337 RMS(Int)= 0.01889351 + Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.01889351 + Iteration 1 RMS(Cart)= 0.01031507 RMS(Int)= 0.00858918 + Iteration 2 RMS(Cart)= 0.00475072 RMS(Int)= 0.00957731 + Iteration 3 RMS(Cart)= 0.00228843 RMS(Int)= 0.01062476 + Iteration 4 RMS(Cart)= 0.00113745 RMS(Int)= 0.01123177 + Iteration 5 RMS(Cart)= 0.00057604 RMS(Int)= 0.01155235 + Iteration 6 RMS(Cart)= 0.00029472 RMS(Int)= 0.01171776 + Iteration 7 RMS(Cart)= 0.00015158 RMS(Int)= 0.01180258 + Iteration 8 RMS(Cart)= 0.00007817 RMS(Int)= 0.01184604 + Iteration 9 RMS(Cart)= 0.00004036 RMS(Int)= 0.01186833 + Iteration 10 RMS(Cart)= 0.00002085 RMS(Int)= 0.01187978 + Iteration 11 RMS(Cart)= 0.00001078 RMS(Int)= 0.01188566 + Iteration 12 RMS(Cart)= 0.00000557 RMS(Int)= 0.01188870 + Iteration 13 RMS(Cart)= 0.00000288 RMS(Int)= 0.01189026 + Iteration 14 RMS(Cart)= 0.00000149 RMS(Int)= 0.01189107 + Iteration 15 RMS(Cart)= 0.00000077 RMS(Int)= 0.01189148 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:35:49 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.235183 -0.129908 0.032882 + 2 7 0 0.072353 0.380386 -0.207989 + 3 7 0 1.049829 -0.625357 -0.322657 + 4 1 0 -1.918734 0.530070 -0.315015 + 5 1 0 -1.407606 -0.325616 1.017362 + 6 1 0 0.343215 1.012978 0.534771 + 7 1 0 0.874752 -1.377210 0.340403 + 8 1 0 0.960756 -1.027297 -1.246675 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.424103 0.000000 + 3 N 2.364985 1.407169 0.000000 + 4 H 1.011853 1.999572 3.185504 0.000000 + 5 H 1.018447 2.046999 2.815045 1.663935 0.000000 + 6 H 2.012317 1.012537 1.979552 2.464092 2.256126 + 7 H 2.470254 2.008413 1.017636 3.445411 2.602554 + 8 H 2.695314 1.962065 1.011583 3.403652 3.350725 + 6 7 8 + 6 H 0.000000 + 7 H 2.456280 0.000000 + 8 H 2.778063 1.627468 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 4.73D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.125886 -0.313715 -0.071056 + 2 7 0 0.006183 0.550245 -0.063188 + 3 7 0 1.230656 -0.137738 0.023254 + 4 1 0 -1.889933 0.144114 -0.551131 + 5 1 0 -1.417149 -0.591600 0.864453 + 6 1 0 -0.055774 1.200872 0.710166 + 7 1 0 1.153500 -0.936245 0.649365 + 8 1 0 1.432689 -0.508690 -0.895918 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.1486908 9.9199438 8.8907812 + Leave Link 202 at Wed Nov 27 13:35:49 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.4845631533 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018533971 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.4827097562 Hartrees. + Leave Link 301 at Wed Nov 27 13:35:49 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.54D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:35:49 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:35:49 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999920 0.012550 0.001774 0.000438 Ang= 1.45 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.272237431443 + Leave Link 401 at Wed Nov 27 13:35:49 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258026. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.205699552916 + DIIS: error= 2.79D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.205699552916 IErMin= 1 ErrMin= 2.79D-03 + ErrMax= 2.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 1.44D-03 + IDIUse=3 WtCom= 9.72D-01 WtEn= 2.79D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.825 Goal= None Shift= 0.000 + GapD= 0.825 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.99D-04 MaxDP=5.85D-03 OVMax= 1.17D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.207381167018 Delta-E= -0.001681614102 Rises=F Damp=F + DIIS: error= 3.67D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207381167018 IErMin= 2 ErrMin= 3.67D-04 + ErrMax= 3.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 1.44D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03 + Coeff-Com: -0.139D+00 0.114D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.139D+00 0.114D+01 + Gap= 0.427 Goal= None Shift= 0.000 + RMSDP=1.02D-04 MaxDP=2.06D-03 DE=-1.68D-03 OVMax= 4.10D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.207469827507 Delta-E= -0.000088660488 Rises=F Damp=F + DIIS: error= 1.24D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207469827507 IErMin= 3 ErrMin= 1.24D-04 + ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 3.62D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 + Coeff-Com: 0.373D-02-0.133D+00 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.372D-02-0.133D+00 0.113D+01 + Gap= 0.427 Goal= None Shift= 0.000 + RMSDP=3.00D-05 MaxDP=4.86D-04 DE=-8.87D-05 OVMax= 1.05D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.207473596876 Delta-E= -0.000003769370 Rises=F Damp=F + DIIS: error= 3.11D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207473596876 IErMin= 4 ErrMin= 3.11D-05 + ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-07 BMatP= 1.48D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D-01-0.113D+00 0.349D+00 0.755D+00 + Coeff: 0.102D-01-0.113D+00 0.349D+00 0.755D+00 + Gap= 0.427 Goal= None Shift= 0.000 + RMSDP=8.12D-06 MaxDP=1.21D-04 DE=-3.77D-06 OVMax= 2.87D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.207473438506 Delta-E= 0.000000158370 Rises=F Damp=F + DIIS: error= 2.48D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207473438506 IErMin= 1 ErrMin= 2.48D-05 + ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 1.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.427 Goal= None Shift= 0.000 + RMSDP=8.12D-06 MaxDP=1.21D-04 DE= 1.58D-07 OVMax= 1.15D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -167.207473499875 Delta-E= -0.000000061369 Rises=F Damp=F + DIIS: error= 1.38D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207473499875 IErMin= 2 ErrMin= 1.38D-05 + ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-08 BMatP= 1.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.358D+00 0.642D+00 + Coeff: 0.358D+00 0.642D+00 + Gap= 0.427 Goal= None Shift= 0.000 + RMSDP=1.41D-06 MaxDP=2.96D-05 DE=-6.14D-08 OVMax= 5.86D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.207473539812 Delta-E= -0.000000039937 Rises=F Damp=F + DIIS: error= 5.69D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207473539812 IErMin= 3 ErrMin= 5.69D-06 + ErrMax= 5.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-09 BMatP= 5.79D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.423D-01 0.243D+00 0.800D+00 + Coeff: -0.423D-01 0.243D+00 0.800D+00 + Gap= 0.427 Goal= None Shift= 0.000 + RMSDP=7.36D-07 MaxDP=1.35D-05 DE=-3.99D-08 OVMax= 2.46D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.207473546401 Delta-E= -0.000000006589 Rises=F Damp=F + DIIS: error= 5.86D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207473546401 IErMin= 4 ErrMin= 5.86D-07 + ErrMax= 5.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-11 BMatP= 7.62D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.850D-02 0.127D-02 0.292D-01 0.978D+00 + Coeff: -0.850D-02 0.127D-02 0.292D-01 0.978D+00 + Gap= 0.427 Goal= None Shift= 0.000 + RMSDP=2.80D-07 MaxDP=5.83D-06 DE=-6.59D-09 OVMax= 9.77D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.207473546644 Delta-E= -0.000000000242 Rises=F Damp=F + DIIS: error= 3.10D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.207473546644 IErMin= 5 ErrMin= 3.10D-07 + ErrMax= 3.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 7.92D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.557D-02-0.436D-01-0.140D+00 0.291D+00 0.888D+00 + Coeff: 0.557D-02-0.436D-01-0.140D+00 0.291D+00 0.888D+00 + Gap= 0.427 Goal= None Shift= 0.000 + RMSDP=1.37D-07 MaxDP=3.02D-06 DE=-2.42D-10 OVMax= 5.38D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.207473546697 Delta-E= -0.000000000053 Rises=F Damp=F + DIIS: error= 1.55D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.207473546697 IErMin= 6 ErrMin= 1.55D-07 + ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-12 BMatP= 2.34D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.287D-02-0.161D-01-0.544D-01 0.145D-01 0.319D+00 0.735D+00 + Coeff: 0.287D-02-0.161D-01-0.544D-01 0.145D-01 0.319D+00 0.735D+00 + Gap= 0.427 Goal= None Shift= 0.000 + RMSDP=2.64D-08 MaxDP=5.66D-07 DE=-5.30D-11 OVMax= 1.02D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.207473546699 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.51D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.207473546699 IErMin= 7 ErrMin= 1.51D-08 + ErrMax= 1.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-14 BMatP= 2.34D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.228D-03 0.216D-02 0.697D-02-0.190D-01-0.420D-01 0.375D-01 + Coeff-Com: 0.101D+01 + Coeff: -0.228D-03 0.216D-02 0.697D-02-0.190D-01-0.420D-01 0.375D-01 + Coeff: 0.101D+01 + Gap= 0.427 Goal= None Shift= 0.000 + RMSDP=6.74D-09 MaxDP=1.26D-07 DE=-2.73D-12 OVMax= 2.65D-07 + + SCF Done: E(RwB97XD) = -167.207473547 A.U. after 11 cycles + NFock= 11 Conv=0.67D-08 -V/T= 2.0045 + KE= 1.664512497176D+02 PE=-5.602041512887D+02 EE= 1.420627182682D+02 + Leave Link 502 at Wed Nov 27 13:35:51 2024, MaxMem= 24159191040 cpu: 35.7 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:35:51 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:35:51 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:35:52 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-5.80943633D-01-1.95626677D-01 5.37323212D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.002637750 -0.002455959 -0.000903879 + 2 7 -0.007151344 0.001750494 0.001089211 + 3 7 -0.002089260 0.001419826 0.001246532 + 4 1 0.001981743 -0.001311605 0.000864407 + 5 1 -0.000147672 0.002908116 -0.002039405 + 6 1 0.004244110 -0.003463686 -0.000512054 + 7 1 0.000416249 0.000454643 0.000558662 + 8 1 0.000108424 0.000698170 -0.000303475 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007151344 RMS 0.002306889 + Leave Link 716 at Wed Nov 27 13:35:52 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004149017 RMS 0.001929481 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 22 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .19455D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.01924 0.02774 0.05115 0.12198 0.15130 + Eigenvalues --- 0.16754 0.20748 0.21781 0.34532 0.35849 + Eigenvalues --- 0.41273 0.43084 0.44149 0.45181 0.45816 + Eigenvalues --- 0.461721000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-7.35173211D-04 EMin= 1.92359200D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02168908 RMS(Int)= 0.00064161 + Iteration 2 RMS(Cart)= 0.00056464 RMS(Int)= 0.00020504 + Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00020504 + Iteration 1 RMS(Cart)= 0.00004163 RMS(Int)= 0.00003095 + Iteration 2 RMS(Cart)= 0.00001632 RMS(Int)= 0.00003441 + Iteration 3 RMS(Cart)= 0.00000664 RMS(Int)= 0.00003744 + Iteration 4 RMS(Cart)= 0.00000283 RMS(Int)= 0.00003889 + Iteration 5 RMS(Cart)= 0.00000127 RMS(Int)= 0.00003953 + Iteration 6 RMS(Cart)= 0.00000060 RMS(Int)= 0.00003982 + ITry= 1 IFail=0 DXMaxC= 6.74D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.69116 -0.00415 0.00000 -0.00600 -0.00600 2.68516 + R2 1.91212 -0.00249 0.00000 -0.00311 -0.00311 1.90902 + R3 1.92458 -0.00251 0.00000 -0.00344 -0.00344 1.92114 + R4 2.65916 -0.00305 0.00000 0.00111 0.00111 2.66028 + R5 1.91342 -0.00140 0.00000 -0.00175 -0.00175 1.91166 + R6 1.92305 -0.00004 0.00000 -0.00091 -0.00091 1.92214 + R7 1.91161 -0.00001 0.00000 -0.00046 -0.00046 1.91115 + A1 1.90538 -0.00106 0.00000 -0.01340 -0.01370 1.89168 + A2 1.96904 -0.00084 0.00000 -0.01211 -0.01240 1.95664 + A3 1.92125 -0.00049 0.00000 -0.02873 -0.02931 1.89194 + A4 1.97736 -0.00067 0.00000 -0.00746 -0.00759 1.96977 + A5 1.92347 0.00348 0.00000 0.01632 0.01589 1.93936 + A6 1.89704 -0.00382 0.00000 -0.03984 -0.03985 1.85719 + A7 1.93420 0.00019 0.00000 0.00209 0.00204 1.93624 + A8 1.87262 -0.00044 0.00000 0.00333 0.00328 1.87590 + A9 1.86132 0.00073 0.00000 0.00822 0.00812 1.86944 + D1 -2.68209 -0.00137 0.00000 0.00000 0.00000 -2.68209 + D2 1.47136 0.00149 0.00000 0.04485 0.04517 1.51653 + D3 1.45915 0.00060 0.00000 0.05482 0.05443 1.51357 + D4 -0.67059 0.00346 0.00000 0.09967 0.09959 -0.57099 + D5 -0.66895 -0.00105 0.00000 0.00000 0.00000 -0.66895 + D6 1.35675 -0.00032 0.00000 0.01285 0.01274 1.36949 + D7 1.47547 0.00017 0.00000 -0.01326 -0.01297 1.46250 + D8 -2.78202 0.00089 0.00000 -0.00042 -0.00023 -2.78225 + Item Value Threshold Converged? + Maximum Force 0.004149 0.000450 NO + RMS Force 0.001945 0.000300 NO + Maximum Displacement 0.067380 0.001800 NO + RMS Displacement 0.021603 0.001200 NO + Predicted change in Energy=-3.739871D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:35:52 2024, MaxMem= 24159191040 cpu: 0.7 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.236375 -0.144174 0.031594 + 2 7 0 0.061496 0.381283 -0.210187 + 3 7 0 1.044377 -0.620068 -0.324297 + 4 1 0 -1.917242 0.514551 -0.319150 + 5 1 0 -1.411662 -0.289960 1.022324 + 6 1 0 0.356258 0.986298 0.545078 + 7 1 0 0.875352 -1.372566 0.338861 + 8 1 0 0.967178 -1.017318 -1.251140 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.420927 0.000000 + 3 N 2.356897 1.407757 0.000000 + 4 H 1.010208 1.986212 3.171526 0.000000 + 5 H 1.016625 2.034661 2.820370 1.643899 0.000000 + 6 H 2.019434 1.011609 1.951853 2.477547 2.232071 + 7 H 2.462265 2.009925 1.017153 3.434060 2.620990 + 8 H 2.695075 1.964669 1.011338 3.396337 3.369950 + 6 7 8 + 6 H 0.000000 + 7 H 2.424092 0.000000 + 8 H 2.759365 1.631789 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.54D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.121536 -0.318811 -0.068639 + 2 7 0 0.002505 0.550419 -0.070505 + 3 7 0 1.226578 -0.138299 0.024855 + 4 1 0 -1.878994 0.138791 -0.555854 + 5 1 0 -1.432959 -0.539504 0.873612 + 6 1 0 -0.028541 1.188026 0.714254 + 7 1 0 1.149967 -0.929597 0.659347 + 8 1 0 1.437703 -0.510885 -0.891338 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.1883958 9.9645373 8.9408955 + Leave Link 202 at Wed Nov 27 13:35:52 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6279175958 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018441445 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6260734514 Hartrees. + Leave Link 301 at Wed Nov 27 13:35:52 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.48D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:35:53 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:35:53 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999985 0.005473 0.000265 0.000698 Ang= 0.63 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.271382116044 + Leave Link 401 at Wed Nov 27 13:35:53 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258012. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.207489632397 + DIIS: error= 1.05D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207489632397 IErMin= 1 ErrMin= 1.05D-03 + ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-04 BMatP= 3.45D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.827 Goal= None Shift= 0.000 + GapD= 0.827 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.54D-04 MaxDP=2.70D-03 OVMax= 5.99D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.207854986985 Delta-E= -0.000365354587 Rises=F Damp=F + DIIS: error= 1.86D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207854986985 IErMin= 2 ErrMin= 1.86D-04 + ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-06 BMatP= 3.45D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 + Coeff-Com: -0.114D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.114D+00 0.111D+01 + Gap= 0.430 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=9.87D-04 DE=-3.65D-04 OVMax= 1.78D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.207870652714 Delta-E= -0.000015665730 Rises=F Damp=F + DIIS: error= 9.50D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207870652714 IErMin= 3 ErrMin= 9.50D-05 + ErrMax= 9.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 8.46D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.515D-01 0.375D+00 0.677D+00 + Coeff: -0.515D-01 0.375D+00 0.677D+00 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=1.02D-05 MaxDP=1.79D-04 DE=-1.57D-05 OVMax= 3.92D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.207872242363 Delta-E= -0.000001589649 Rises=F Damp=F + DIIS: error= 3.09D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207872242363 IErMin= 4 ErrMin= 3.09D-05 + ErrMax= 3.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-07 BMatP= 1.90D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.552D-02-0.996D-01 0.229D+00 0.865D+00 + Coeff: 0.552D-02-0.996D-01 0.229D+00 0.865D+00 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=6.87D-06 MaxDP=1.20D-04 DE=-1.59D-06 OVMax= 2.39D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.207873428040 Delta-E= -0.000001185677 Rises=F Damp=F + DIIS: error= 2.98D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207873428040 IErMin= 1 ErrMin= 2.98D-05 + ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-08 BMatP= 8.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=6.87D-06 MaxDP=1.20D-04 DE=-1.19D-06 OVMax= 5.76D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.207873479367 Delta-E= -0.000000051327 Rises=F Damp=F + DIIS: error= 5.39D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207873479367 IErMin= 2 ErrMin= 5.39D-06 + ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-09 BMatP= 8.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.591D-01 0.941D+00 + Coeff: 0.591D-01 0.941D+00 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=8.80D-07 MaxDP=1.47D-05 DE=-5.13D-08 OVMax= 2.66D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.207873481575 Delta-E= -0.000000002208 Rises=F Damp=F + DIIS: error= 4.62D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207873481575 IErMin= 3 ErrMin= 4.62D-06 + ErrMax= 4.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-09 BMatP= 6.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.370D-01 0.468D+00 0.569D+00 + Coeff: -0.370D-01 0.468D+00 0.569D+00 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=3.20D-07 MaxDP=7.63D-06 DE=-2.21D-09 OVMax= 1.44D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.207873484958 Delta-E= -0.000000003383 Rises=F Damp=F + DIIS: error= 4.68D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207873484958 IErMin= 4 ErrMin= 4.68D-07 + ErrMax= 4.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-11 BMatP= 4.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.743D-02 0.337D-01 0.864D-01 0.887D+00 + Coeff: -0.743D-02 0.337D-01 0.864D-01 0.887D+00 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=1.46D-07 MaxDP=2.90D-06 DE=-3.38D-09 OVMax= 4.81D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.207873485046 Delta-E= -0.000000000088 Rises=F Damp=F + DIIS: error= 1.76D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.207873485046 IErMin= 5 ErrMin= 1.76D-07 + ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-12 BMatP= 4.51D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.376D-02-0.615D-01-0.636D-01 0.187D+00 0.935D+00 + Coeff: 0.376D-02-0.615D-01-0.636D-01 0.187D+00 0.935D+00 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=8.36D-08 MaxDP=1.51D-06 DE=-8.84D-11 OVMax= 2.75D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.207873485065 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 7.18D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.207873485065 IErMin= 6 ErrMin= 7.18D-08 + ErrMax= 7.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 8.00D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.270D-01-0.330D-01-0.194D-01 0.344D+00 0.733D+00 + Coeff: 0.218D-02-0.270D-01-0.330D-01-0.194D-01 0.344D+00 0.733D+00 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=3.69D-07 DE=-1.84D-11 OVMax= 7.72D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -167.207873485066 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.23D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.207873485066 IErMin= 7 ErrMin= 1.23D-08 + ErrMax= 1.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-14 BMatP= 1.24D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.891D-04 0.269D-02 0.219D-02-0.181D-01-0.563D-01 0.793D-01 + Coeff-Com: 0.990D+00 + Coeff: -0.891D-04 0.269D-02 0.219D-02-0.181D-01-0.563D-01 0.793D-01 + Coeff: 0.990D+00 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=6.89D-09 MaxDP=1.37D-07 DE=-1.71D-12 OVMax= 2.52D-07 + + SCF Done: E(RwB97XD) = -167.207873485 A.U. after 11 cycles + NFock= 11 Conv=0.69D-08 -V/T= 2.0044 + KE= 1.664807192977D+02 PE=-5.605062562317D+02 EE= 1.421915899976D+02 + Leave Link 502 at Wed Nov 27 13:35:55 2024, MaxMem= 24159191040 cpu: 35.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:35:55 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:35:55 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:35:56 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-5.83675912D-01-1.75010362D-01 5.44767057D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000419435 0.000186278 0.001286903 + 2 7 -0.000292382 -0.000135903 0.001105864 + 3 7 -0.000116974 0.000281332 -0.001149012 + 4 1 0.000042834 -0.000379298 -0.001296591 + 5 1 -0.000100507 0.000310955 -0.000146368 + 6 1 0.000163750 -0.000268819 0.000087289 + 7 1 -0.000074575 0.000021651 0.000087213 + 8 1 -0.000041581 -0.000016196 0.000024703 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001296591 RMS 0.000527759 + Leave Link 716 at Wed Nov 27 13:35:56 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001317115 RMS 0.000399120 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 22 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .18310D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -4.00D-04 DEPred=-3.74D-04 R= 1.07D+00 + TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.4626D+00 4.0798D-01 + Trust test= 1.07D+00 RLast= 1.36D-01 DXMaxT set to 8.70D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.01849 0.02740 0.05118 0.12201 0.15145 + Eigenvalues --- 0.16801 0.20814 0.21769 0.34256 0.35876 + Eigenvalues --- 0.41210 0.43085 0.44276 0.45122 0.45780 + Eigenvalues --- 0.461301000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-3.68039954D-06 EMin= 1.84882064D-02 + Quartic linear search produced a step of 0.08740. + Iteration 1 RMS(Cart)= 0.00285350 RMS(Int)= 0.00002424 + Iteration 2 RMS(Cart)= 0.00001012 RMS(Int)= 0.00002150 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002150 + Iteration 1 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000332 + Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000369 + Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000400 + ITry= 1 IFail=0 DXMaxC= 8.71D-03 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68516 -0.00040 -0.00052 0.00033 -0.00019 2.68497 + R2 1.90902 0.00017 -0.00027 0.00110 0.00083 1.90985 + R3 1.92114 -0.00017 -0.00030 0.00023 -0.00008 1.92107 + R4 2.66028 -0.00028 0.00010 0.00007 0.00017 2.66045 + R5 1.91166 -0.00005 -0.00015 0.00014 -0.00001 1.91165 + R6 1.92214 0.00005 -0.00008 0.00037 0.00029 1.92243 + R7 1.91115 -0.00001 -0.00004 0.00011 0.00007 1.91122 + A1 1.89168 -0.00013 -0.00120 -0.00219 -0.00342 1.88826 + A2 1.95664 0.00024 -0.00108 0.00000 -0.00111 1.95553 + A3 1.89194 0.00042 -0.00256 -0.00174 -0.00436 1.88758 + A4 1.96977 0.00040 -0.00066 0.00061 -0.00007 1.96970 + A5 1.93936 -0.00003 0.00139 -0.00163 -0.00028 1.93908 + A6 1.85719 0.00024 -0.00348 0.00018 -0.00331 1.85388 + A7 1.93624 -0.00017 0.00018 -0.00162 -0.00145 1.93479 + A8 1.87590 -0.00001 0.00029 -0.00062 -0.00034 1.87556 + A9 1.86944 0.00004 0.00071 -0.00163 -0.00093 1.86851 + D1 -2.68209 0.00132 0.00000 0.00000 0.00000 -2.68209 + D2 1.51653 0.00075 0.00395 0.00050 0.00448 1.52101 + D3 1.51357 0.00073 0.00476 0.00359 0.00831 1.52188 + D4 -0.57099 0.00017 0.00870 0.00409 0.01279 -0.55821 + D5 -0.66895 -0.00020 0.00000 0.00000 0.00000 -0.66895 + D6 1.36949 -0.00025 0.00111 -0.00320 -0.00210 1.36740 + D7 1.46250 0.00018 -0.00113 -0.00153 -0.00264 1.45986 + D8 -2.78225 0.00013 -0.00002 -0.00474 -0.00474 -2.78698 + Item Value Threshold Converged? + Maximum Force 0.000400 0.000450 YES + RMS Force 0.000183 0.000300 YES + Maximum Displacement 0.008715 0.001800 NO + RMS Displacement 0.002852 0.001200 NO + Predicted change in Energy=-4.530772D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:35:56 2024, MaxMem= 24159191040 cpu: 0.7 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.236258 -0.146592 0.031579 + 2 7 0 0.060609 0.380970 -0.210405 + 3 7 0 1.045034 -0.618914 -0.325177 + 4 1 0 -1.916025 0.513560 -0.319882 + 5 1 0 -1.412814 -0.285348 1.023053 + 6 1 0 0.356123 0.982814 0.547089 + 7 1 0 0.876138 -1.371308 0.338366 + 8 1 0 0.966575 -1.017136 -1.251539 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.420825 0.000000 + 3 N 2.356833 1.407848 0.000000 + 4 H 1.010647 1.984098 3.170236 0.000000 + 5 H 1.016585 2.033808 2.823121 1.641631 0.000000 + 6 H 2.019155 1.011603 1.949611 2.476791 2.227985 + 7 H 2.460948 2.009158 1.017306 3.432519 2.624386 + 8 H 2.693829 1.964545 1.011377 3.394171 3.372058 + 6 7 8 + 6 H 0.000000 + 7 H 2.419890 0.000000 + 8 H 2.758172 1.631385 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.24D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.121186 -0.319729 -0.068122 + 2 7 0 0.002269 0.550086 -0.071733 + 3 7 0 1.226769 -0.137854 0.025090 + 4 1 0 -1.877201 0.139375 -0.557074 + 5 1 0 -1.436468 -0.531824 0.874777 + 6 1 0 -0.027259 1.186385 0.714139 + 7 1 0 1.149114 -0.927675 0.661536 + 8 1 0 1.436849 -0.513787 -0.890019 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.2119288 9.9645486 8.9435154 + Leave Link 202 at Wed Nov 27 13:35:56 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6341592093 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018424399 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6323167694 Hartrees. + Leave Link 301 at Wed Nov 27 13:35:56 2024, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3687. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.47D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:35:56 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:35:56 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 0.001122 0.000095 0.000088 Ang= 0.13 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:35:56 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258012. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.207870459931 + DIIS: error= 1.39D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207870459931 IErMin= 1 ErrMin= 1.39D-04 + ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-06 BMatP= 6.60D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.828 Goal= None Shift= 0.000 + RMSDP=2.13D-05 MaxDP=3.84D-04 OVMax= 7.95D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -167.207877616689 Delta-E= -0.000007156759 Rises=F Damp=F + DIIS: error= 2.87D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207877616689 IErMin= 2 ErrMin= 2.87D-05 + ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 6.60D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D+00 0.112D+01 + Coeff: -0.121D+00 0.112D+01 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=6.20D-06 MaxDP=1.42D-04 DE=-7.16D-06 OVMax= 2.45D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -167.207877933775 Delta-E= -0.000000317086 Rises=F Damp=F + DIIS: error= 1.18D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207877933775 IErMin= 3 ErrMin= 1.18D-05 + ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 1.66D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.519D-01 0.370D+00 0.682D+00 + Coeff: -0.519D-01 0.370D+00 0.682D+00 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=2.47D-05 DE=-3.17D-07 OVMax= 5.59D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -167.207877963044 Delta-E= -0.000000029269 Rises=F Damp=F + DIIS: error= 4.52D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207877963044 IErMin= 4 ErrMin= 4.52D-06 + ErrMax= 4.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-09 BMatP= 3.47D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.801D-02-0.117D+00 0.233D+00 0.875D+00 + Coeff: 0.801D-02-0.117D+00 0.233D+00 0.875D+00 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=9.97D-07 MaxDP=1.72D-05 DE=-2.93D-08 OVMax= 3.20D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.207877969719 Delta-E= -0.000000006675 Rises=F Damp=F + DIIS: error= 1.07D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.207877969719 IErMin= 5 ErrMin= 1.07D-06 + ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 5.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.477D-02-0.504D-01 0.300D-01 0.231D+00 0.785D+00 + Coeff: 0.477D-02-0.504D-01 0.300D-01 0.231D+00 0.785D+00 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=2.46D-07 MaxDP=4.56D-06 DE=-6.67D-09 OVMax= 7.40D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -167.207877970016 Delta-E= -0.000000000297 Rises=F Damp=F + DIIS: error= 2.92D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.207877970016 IErMin= 6 ErrMin= 2.92D-07 + ErrMax= 2.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 2.07D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.357D-03-0.131D-02-0.127D-01-0.246D-01 0.193D+00 0.846D+00 + Coeff: 0.357D-03-0.131D-02-0.127D-01-0.246D-01 0.193D+00 0.846D+00 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=1.06D-07 MaxDP=2.23D-06 DE=-2.97D-10 OVMax= 3.23D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.207877970059 Delta-E= -0.000000000043 Rises=F Damp=F + DIIS: error= 1.32D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.207877970059 IErMin= 7 ErrMin= 1.32D-07 + ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-12 BMatP= 2.36D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.668D-03 0.769D-02-0.905D-02-0.456D-01-0.648D-01 0.275D+00 + Coeff-Com: 0.837D+00 + Coeff: -0.668D-03 0.769D-02-0.905D-02-0.456D-01-0.648D-01 0.275D+00 + Coeff: 0.837D+00 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=4.72D-08 MaxDP=1.06D-06 DE=-4.26D-11 OVMax= 1.48D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -167.207877970067 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 2.25D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.207877970067 IErMin= 8 ErrMin= 2.25D-08 + ErrMax= 2.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-14 BMatP= 4.06D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.645D-04 0.502D-03 0.332D-03-0.715D-03-0.153D-01-0.455D-01 + Coeff-Com: 0.171D-01 0.104D+01 + Coeff: -0.645D-04 0.502D-03 0.332D-03-0.715D-03-0.153D-01-0.455D-01 + Coeff: 0.171D-01 0.104D+01 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=1.23D-08 MaxDP=2.40D-07 DE=-8.30D-12 OVMax= 4.27D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -167.207877970066 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 7.02D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -167.207877970067 IErMin= 9 ErrMin= 7.02D-09 + ErrMax= 7.02D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-14 BMatP= 9.96D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.282D-04-0.376D-03 0.619D-03 0.267D-02 0.186D-02-0.264D-01 + Coeff-Com: -0.511D-01 0.205D+00 0.868D+00 + Coeff: 0.282D-04-0.376D-03 0.619D-03 0.267D-02 0.186D-02-0.264D-01 + Coeff: -0.511D-01 0.205D+00 0.868D+00 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=2.52D-09 MaxDP=3.73D-08 DE= 1.02D-12 OVMax= 8.56D-08 + + SCF Done: E(RwB97XD) = -167.207877970 A.U. after 9 cycles + NFock= 9 Conv=0.25D-08 -V/T= 2.0044 + KE= 1.664826552069D+02 PE=-5.605186556520D+02 EE= 1.421958057056D+02 + Leave Link 502 at Wed Nov 27 13:35:59 2024, MaxMem= 24159191040 cpu: 36.5 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3687. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:35:59 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:35:59 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:36:00 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-5.85362941D-01-1.71947165D-01 5.46144936D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000214980 0.000818477 0.001263464 + 2 7 0.000339604 -0.000023984 0.001281563 + 3 7 -0.000222793 -0.000132798 -0.001182387 + 4 1 0.000064715 -0.000708815 -0.001389005 + 5 1 0.000024685 0.000010039 -0.000003962 + 6 1 -0.000039158 0.000014020 0.000018930 + 7 1 0.000035077 0.000019896 0.000018694 + 8 1 0.000012850 0.000003165 -0.000007296 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001389005 RMS 0.000576521 + Leave Link 716 at Wed Nov 27 13:36:00 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001596389 RMS 0.000435601 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 22 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .25926D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -4.48D-06 DEPred=-4.53D-06 R= 9.90D-01 + TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 1.4626D+00 5.4769D-02 + Trust test= 9.90D-01 RLast= 1.83D-02 DXMaxT set to 8.70D-01 + ITU= 1 1 0 + Eigenvalues --- 0.01843 0.02655 0.05168 0.12573 0.15128 + Eigenvalues --- 0.16852 0.20783 0.21707 0.34401 0.35879 + Eigenvalues --- 0.41569 0.43115 0.44242 0.45100 0.45824 + Eigenvalues --- 0.462301000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-1.78228434D-07. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 4.48D-06 SmlDif= 1.00D-05 + RMS Error= 0.6487282609D-04 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 0.99749 0.00251 + Iteration 1 RMS(Cart)= 0.00030154 RMS(Int)= 0.00000024 + Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000023 + Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000024 + ITry= 1 IFail=0 DXMaxC= 8.09D-04 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68497 0.00005 0.00000 0.00033 0.00033 2.68530 + R2 1.90985 -0.00002 0.00000 -0.00005 -0.00005 1.90980 + R3 1.92107 -0.00001 0.00000 -0.00002 -0.00002 1.92104 + R4 2.66045 0.00005 0.00000 0.00002 0.00002 2.66047 + R5 1.91165 0.00001 0.00000 0.00002 0.00002 1.91167 + R6 1.92243 -0.00001 0.00000 -0.00005 -0.00005 1.92238 + R7 1.91122 0.00000 0.00000 -0.00002 -0.00002 1.91120 + A1 1.88826 0.00024 0.00001 -0.00034 -0.00033 1.88794 + A2 1.95553 0.00022 0.00000 -0.00029 -0.00029 1.95524 + A3 1.88758 0.00055 0.00001 -0.00002 -0.00001 1.88757 + A4 1.96970 0.00020 0.00000 0.00000 0.00000 1.96971 + A5 1.93908 -0.00009 0.00000 -0.00035 -0.00034 1.93873 + A6 1.85388 0.00057 0.00001 0.00014 0.00014 1.85402 + A7 1.93479 0.00003 0.00000 0.00025 0.00025 1.93505 + A8 1.87556 0.00002 0.00000 0.00014 0.00014 1.87570 + A9 1.86851 0.00001 0.00000 0.00027 0.00027 1.86879 + D1 -2.68209 0.00160 0.00000 0.00000 0.00000 -2.68209 + D2 1.52101 0.00079 -0.00001 0.00007 0.00006 1.52107 + D3 1.52188 0.00063 -0.00002 0.00042 0.00040 1.52228 + D4 -0.55821 -0.00018 -0.00003 0.00049 0.00046 -0.55775 + D5 -0.66895 -0.00023 0.00000 0.00000 0.00000 -0.66894 + D6 1.36740 -0.00019 0.00001 0.00054 0.00055 1.36794 + D7 1.45986 0.00017 0.00001 -0.00034 -0.00033 1.45953 + D8 -2.78698 0.00021 0.00001 0.00021 0.00022 -2.78677 + Item Value Threshold Converged? + Maximum Force 0.000051 0.000450 YES + RMS Force 0.000026 0.000300 YES + Maximum Displacement 0.000809 0.001800 YES + RMS Displacement 0.000302 0.001200 YES + Predicted change in Energy=-4.808807D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4208 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.0106 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0166 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4078 -DE/DX = 0.0001 ! + ! R5 R(2,6) 1.0116 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0173 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0114 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 108.1895 -DE/DX = 0.0002 ! + ! A2 A(2,1,5) 112.0434 -DE/DX = 0.0002 ! + ! A3 A(4,1,5) 108.1503 -DE/DX = 0.0006 ! + ! A4 A(1,2,3) 112.8557 -DE/DX = 0.0002 ! + ! A5 A(1,2,6) 111.101 -DE/DX = -0.0001 ! + ! A6 A(3,2,6) 106.2196 -DE/DX = 0.0006 ! + ! A7 A(2,3,7) 110.8555 -DE/DX = 0.0 ! + ! A8 A(2,3,8) 107.4618 -DE/DX = 0.0 ! + ! A9 A(7,3,8) 107.058 -DE/DX = 0.0 ! + ! D1 D(4,1,2,3) -153.6722 -DE/DX = 0.0016 ! + ! D2 D(4,1,2,6) 87.1476 -DE/DX = 0.0008 ! + ! D3 D(5,1,2,3) 87.1973 -DE/DX = 0.0006 ! + ! D4 D(5,1,2,6) -31.9829 -DE/DX = -0.0002 ! + ! D5 D(1,2,3,7) -38.3278 -DE/DX = -0.0002 ! + ! D6 D(1,2,3,8) 78.3461 -DE/DX = -0.0002 ! + ! D7 D(6,2,3,7) 83.6437 -DE/DX = 0.0002 ! + ! D8 D(6,2,3,8) -159.6825 -DE/DX = 0.0002 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02341099 RMS(Int)= 0.01883681 + Iteration 2 RMS(Cart)= 0.00076212 RMS(Int)= 0.01882284 + Iteration 3 RMS(Cart)= 0.00001282 RMS(Int)= 0.01882284 + Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.01882284 + Iteration 1 RMS(Cart)= 0.01017122 RMS(Int)= 0.00851002 + Iteration 2 RMS(Cart)= 0.00468673 RMS(Int)= 0.00948766 + Iteration 3 RMS(Cart)= 0.00226178 RMS(Int)= 0.01052093 + Iteration 4 RMS(Cart)= 0.00112642 RMS(Int)= 0.01111877 + Iteration 5 RMS(Cart)= 0.00057133 RMS(Int)= 0.01143432 + Iteration 6 RMS(Cart)= 0.00029260 RMS(Int)= 0.01159710 + Iteration 7 RMS(Cart)= 0.00015058 RMS(Int)= 0.01168057 + Iteration 8 RMS(Cart)= 0.00007768 RMS(Int)= 0.01172334 + Iteration 9 RMS(Cart)= 0.00004012 RMS(Int)= 0.01174529 + Iteration 10 RMS(Cart)= 0.00002073 RMS(Int)= 0.01175656 + Iteration 11 RMS(Cart)= 0.00001071 RMS(Int)= 0.01176236 + Iteration 12 RMS(Cart)= 0.00000554 RMS(Int)= 0.01176534 + Iteration 13 RMS(Cart)= 0.00000286 RMS(Int)= 0.01176688 + Iteration 14 RMS(Cart)= 0.00000148 RMS(Int)= 0.01176768 + Iteration 15 RMS(Cart)= 0.00000076 RMS(Int)= 0.01176809 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:36:00 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.229336 -0.131257 0.062399 + 2 7 0 0.075122 0.376455 -0.182335 + 3 7 0 1.052239 -0.625814 -0.333514 + 4 1 0 -1.914805 0.469639 -0.374895 + 5 1 0 -1.436079 -0.253482 1.050237 + 6 1 0 0.356322 1.000293 0.562771 + 7 1 0 0.884315 -1.392306 0.313947 + 8 1 0 0.951604 -1.005481 -1.265527 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.421013 0.000000 + 3 N 2.367893 1.407891 0.000000 + 4 H 1.011024 2.001393 3.163080 0.000000 + 5 H 1.016615 2.049338 2.871433 1.668258 0.000000 + 6 H 2.011241 1.011647 1.982890 2.513728 2.241044 + 7 H 2.474073 2.007387 1.017307 3.431677 2.687615 + 8 H 2.698917 1.962466 1.011397 3.344473 3.410176 + 6 7 8 + 6 H 0.000000 + 7 H 2.462767 0.000000 + 8 H 2.778518 1.627544 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 6.06D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.126501 -0.313348 -0.050595 + 2 7 0 0.006519 0.543908 -0.076225 + 3 7 0 1.233670 -0.138516 0.026503 + 4 1 0 -1.850036 0.062734 -0.648282 + 5 1 0 -1.484630 -0.481011 0.885962 + 6 1 0 -0.052324 1.228523 0.666250 + 7 1 0 1.159571 -0.915391 0.679103 + 8 1 0 1.431603 -0.539162 -0.880817 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.3854560 9.8664462 8.8891658 + Leave Link 202 at Wed Nov 27 13:36:00 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.4788399286 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018325922 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.4770073363 Hartrees. + Leave Link 301 at Wed Nov 27 13:36:00 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.58D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:36:00 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:36:00 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999847 0.017385 0.002016 0.000333 Ang= 2.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.271694965670 + Leave Link 401 at Wed Nov 27 13:36:00 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258025. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.206007639080 + DIIS: error= 3.04D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.206007639080 IErMin= 1 ErrMin= 3.04D-03 + ErrMax= 3.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-03 BMatP= 1.43D-03 + IDIUse=3 WtCom= 9.70D-01 WtEn= 3.04D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.833 Goal= None Shift= 0.000 + GapD= 0.833 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.88D-04 MaxDP=5.03D-03 OVMax= 1.16D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.207660177677 Delta-E= -0.001652538597 Rises=F Damp=F + DIIS: error= 4.08D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207660177677 IErMin= 2 ErrMin= 4.08D-04 + ErrMax= 4.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-05 BMatP= 1.43D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 + Coeff-Com: -0.138D+00 0.114D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.138D+00 0.114D+01 + Gap= 0.432 Goal= None Shift= 0.000 + RMSDP=9.79D-05 MaxDP=2.01D-03 DE=-1.65D-03 OVMax= 3.76D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.207746168290 Delta-E= -0.000085990613 Rises=F Damp=F + DIIS: error= 1.28D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207746168290 IErMin= 3 ErrMin= 1.28D-04 + ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 3.55D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 + Coeff-Com: 0.541D-03-0.106D+00 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.540D-03-0.105D+00 0.110D+01 + Gap= 0.432 Goal= None Shift= 0.000 + RMSDP=2.89D-05 MaxDP=5.03D-04 DE=-8.60D-05 OVMax= 9.44D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.207749730319 Delta-E= -0.000003562029 Rises=F Damp=F + DIIS: error= 4.00D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207749730319 IErMin= 4 ErrMin= 4.00D-05 + ErrMax= 4.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-07 BMatP= 1.54D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.106D-01-0.123D+00 0.400D+00 0.712D+00 + Coeff: 0.106D-01-0.123D+00 0.400D+00 0.712D+00 + Gap= 0.432 Goal= None Shift= 0.000 + RMSDP=8.25D-06 MaxDP=1.32D-04 DE=-3.56D-06 OVMax= 2.40D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.207741620442 Delta-E= 0.000008109877 Rises=F Damp=F + DIIS: error= 2.26D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207741620442 IErMin= 1 ErrMin= 2.26D-05 + ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.432 Goal= None Shift= 0.000 + RMSDP=8.25D-06 MaxDP=1.32D-04 DE= 8.11D-06 OVMax= 1.13D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -167.207741677752 Delta-E= -0.000000057310 Rises=F Damp=F + DIIS: error= 1.59D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207741677752 IErMin= 2 ErrMin= 1.59D-05 + ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-08 BMatP= 1.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.375D+00 0.625D+00 + Coeff: 0.375D+00 0.625D+00 + Gap= 0.432 Goal= None Shift= 0.000 + RMSDP=1.42D-06 MaxDP=2.77D-05 DE=-5.73D-08 OVMax= 5.57D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.207741720345 Delta-E= -0.000000042593 Rises=F Damp=F + DIIS: error= 5.35D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207741720345 IErMin= 3 ErrMin= 5.35D-06 + ErrMax= 5.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-09 BMatP= 6.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.389D-01 0.220D+00 0.818D+00 + Coeff: -0.389D-01 0.220D+00 0.818D+00 + Gap= 0.432 Goal= None Shift= 0.000 + RMSDP=7.47D-07 MaxDP=1.56D-05 DE=-4.26D-08 OVMax= 2.34D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.207741726211 Delta-E= -0.000000005866 Rises=F Damp=F + DIIS: error= 5.95D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207741726211 IErMin= 4 ErrMin= 5.95D-07 + ErrMax= 5.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-11 BMatP= 6.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-01 0.395D-02 0.603D-01 0.948D+00 + Coeff: -0.119D-01 0.395D-02 0.603D-01 0.948D+00 + Gap= 0.432 Goal= None Shift= 0.000 + RMSDP=2.88D-07 MaxDP=6.60D-06 DE=-5.87D-09 OVMax= 7.97D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.207741726467 Delta-E= -0.000000000257 Rises=F Damp=F + DIIS: error= 2.72D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.207741726467 IErMin= 5 ErrMin= 2.72D-07 + ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 8.44D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.504D-02-0.344D-01-0.126D+00 0.133D+00 0.102D+01 + Coeff: 0.504D-02-0.344D-01-0.126D+00 0.133D+00 0.102D+01 + Gap= 0.432 Goal= None Shift= 0.000 + RMSDP=1.46D-07 MaxDP=3.62D-06 DE=-2.57D-10 OVMax= 4.30D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.207741726514 Delta-E= -0.000000000046 Rises=F Damp=F + DIIS: error= 1.69D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.207741726514 IErMin= 6 ErrMin= 1.69D-07 + ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-12 BMatP= 1.67D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.300D-02-0.151D-01-0.583D-01-0.992D-02 0.427D+00 0.653D+00 + Coeff: 0.300D-02-0.151D-01-0.583D-01-0.992D-02 0.427D+00 0.653D+00 + Gap= 0.432 Goal= None Shift= 0.000 + RMSDP=2.08D-08 MaxDP=4.93D-07 DE=-4.62D-11 OVMax= 7.48D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -167.207741726518 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.31D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.207741726518 IErMin= 7 ErrMin= 1.31D-08 + ErrMax= 1.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-14 BMatP= 2.50D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.295D-03 0.231D-02 0.838D-02-0.978D-02-0.663D-01 0.178D-01 + Coeff-Com: 0.105D+01 + Coeff: -0.295D-03 0.231D-02 0.838D-02-0.978D-02-0.663D-01 0.178D-01 + Coeff: 0.105D+01 + Gap= 0.432 Goal= None Shift= 0.000 + RMSDP=6.09D-09 MaxDP=1.25D-07 DE=-3.92D-12 OVMax= 2.51D-07 + + SCF Done: E(RwB97XD) = -167.207741727 A.U. after 11 cycles + NFock= 11 Conv=0.61D-08 -V/T= 2.0045 + KE= 1.664530146913D+02 PE=-5.602113964302D+02 EE= 1.420736326760D+02 + Leave Link 502 at Wed Nov 27 13:36:02 2024, MaxMem= 24159191040 cpu: 35.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:36:03 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:36:03 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:36:04 2024, MaxMem= 24159191040 cpu: 15.4 + (Enter /usr/local/g09/l716.exe) + Dipole =-6.06166510D-01-1.67457699D-01 4.83067155D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.002706935 -0.002840699 -0.001395188 + 2 7 -0.007247104 0.001667188 -0.000029957 + 3 7 -0.001735697 0.001489767 0.002236813 + 4 1 0.001787378 -0.000529347 0.001891493 + 5 1 0.000022099 0.002514463 -0.002239486 + 6 1 0.004038883 -0.003309279 -0.000653580 + 7 1 0.000267325 0.000300141 0.000486342 + 8 1 0.000160180 0.000707766 -0.000296435 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007247104 RMS 0.002327145 + Leave Link 716 at Wed Nov 27 13:36:04 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004141051 RMS 0.001938074 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 23 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .18789D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.01820 0.02639 0.05131 0.12673 0.15104 + Eigenvalues --- 0.16775 0.20781 0.21708 0.34405 0.35830 + Eigenvalues --- 0.41555 0.43114 0.44239 0.45097 0.45823 + Eigenvalues --- 0.462241000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-6.73802594D-04 EMin= 1.81982744D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02212387 RMS(Int)= 0.00067378 + Iteration 2 RMS(Cart)= 0.00058595 RMS(Int)= 0.00022807 + Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00022807 + Iteration 1 RMS(Cart)= 0.00004448 RMS(Int)= 0.00003265 + Iteration 2 RMS(Cart)= 0.00001662 RMS(Int)= 0.00003626 + Iteration 3 RMS(Cart)= 0.00000628 RMS(Int)= 0.00003920 + Iteration 4 RMS(Cart)= 0.00000242 RMS(Int)= 0.00004048 + Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.00004100 + ITry= 1 IFail=0 DXMaxC= 7.09D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68533 -0.00414 0.00000 -0.00476 -0.00476 2.68056 + R2 1.91056 -0.00234 0.00000 -0.00281 -0.00281 1.90775 + R3 1.92112 -0.00248 0.00000 -0.00386 -0.00386 1.91726 + R4 2.66053 -0.00295 0.00000 0.00067 0.00067 2.66120 + R5 1.91173 -0.00140 0.00000 -0.00173 -0.00173 1.91001 + R6 1.92243 0.00004 0.00000 -0.00086 -0.00086 1.92158 + R7 1.91126 -0.00001 0.00000 -0.00059 -0.00059 1.91067 + A1 1.91297 -0.00110 0.00000 -0.01587 -0.01626 1.89672 + A2 1.97903 -0.00105 0.00000 -0.01348 -0.01384 1.96519 + A3 1.93249 -0.00070 0.00000 -0.02669 -0.02739 1.90510 + A4 1.98367 -0.00080 0.00000 -0.00645 -0.00659 1.97709 + A5 1.92692 0.00334 0.00000 0.01376 0.01337 1.94029 + A6 1.90199 -0.00404 0.00000 -0.03774 -0.03779 1.86419 + A7 1.93208 0.00010 0.00000 0.00276 0.00271 1.93479 + A8 1.87248 -0.00040 0.00000 0.00455 0.00449 1.87698 + A9 1.86213 0.00067 0.00000 0.00975 0.00965 1.87178 + D1 -2.54246 -0.00247 0.00000 0.00000 0.00000 -2.54246 + D2 1.59746 0.00086 0.00000 0.04366 0.04397 1.64143 + D3 1.57151 0.00005 0.00000 0.05690 0.05646 1.62798 + D4 -0.57175 0.00338 0.00000 0.10056 0.10043 -0.47132 + D5 -0.66895 -0.00064 0.00000 0.00000 0.00000 -0.66895 + D6 1.35652 -0.00002 0.00000 0.01571 0.01563 1.37215 + D7 1.48796 0.00009 0.00000 -0.01512 -0.01487 1.47309 + D8 -2.76976 0.00071 0.00000 0.00059 0.00076 -2.76901 + Item Value Threshold Converged? + Maximum Force 0.004141 0.000450 NO + RMS Force 0.001879 0.000300 NO + Maximum Displacement 0.070869 0.001800 NO + RMS Displacement 0.022023 0.001200 NO + Predicted change in Energy=-3.431229D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:36:04 2024, MaxMem= 24159191040 cpu: 0.7 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.231470 -0.146204 0.063228 + 2 7 0 0.063850 0.376288 -0.184302 + 3 7 0 1.046633 -0.620904 -0.335637 + 4 1 0 -1.912176 0.454850 -0.377843 + 5 1 0 -1.441012 -0.215980 1.053470 + 6 1 0 0.367381 0.973362 0.572635 + 7 1 0 0.886720 -1.388079 0.312331 + 8 1 0 0.959455 -0.995287 -1.270798 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.418493 0.000000 + 3 N 2.360971 1.408246 0.000000 + 4 H 1.009540 1.987035 3.148584 0.000000 + 5 H 1.014572 2.036534 2.877840 1.649445 0.000000 + 6 H 2.017238 1.010733 1.956534 2.523617 2.217210 + 7 H 2.468002 2.009166 1.016854 3.421483 2.709509 + 8 H 2.701985 1.965655 1.011083 3.338642 3.431004 + 6 7 8 + 6 H 0.000000 + 7 H 2.431846 0.000000 + 8 H 2.761228 1.632751 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.75D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.122877 -0.319053 -0.046725 + 2 7 0 0.002875 0.543130 -0.084763 + 3 7 0 1.229971 -0.138443 0.028582 + 4 1 0 -1.837836 0.055928 -0.652854 + 5 1 0 -1.501360 -0.424992 0.888628 + 6 1 0 -0.027837 1.216974 0.667948 + 7 1 0 1.157787 -0.906141 0.691470 + 8 1 0 1.439462 -0.541205 -0.874849 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.4701218 9.9025494 8.9319200 + Leave Link 202 at Wed Nov 27 13:36:04 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6083007164 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018229612 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6064777552 Hartrees. + Leave Link 301 at Wed Nov 27 13:36:04 2024, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.52D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:36:04 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:36:04 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999978 0.006554 0.000460 0.000506 Ang= 0.76 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.270897686372 + Leave Link 401 at Wed Nov 27 13:36:04 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258025. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.207717419642 + DIIS: error= 1.04D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207717419642 IErMin= 1 ErrMin= 1.04D-03 + ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-04 BMatP= 3.65D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.834 Goal= None Shift= 0.000 + GapD= 0.834 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.60D-04 MaxDP=2.97D-03 OVMax= 5.82D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.208107027291 Delta-E= -0.000389607649 Rises=F Damp=F + DIIS: error= 1.98D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.208107027291 IErMin= 2 ErrMin= 1.98D-04 + ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-06 BMatP= 3.65D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 + Coeff-Com: -0.118D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.118D+00 0.112D+01 + Gap= 0.433 Goal= None Shift= 0.000 + RMSDP=4.68D-05 MaxDP=1.11D-03 DE=-3.90D-04 OVMax= 1.69D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.208124092874 Delta-E= -0.000017065584 Rises=F Damp=F + DIIS: error= 8.43D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.208124092874 IErMin= 3 ErrMin= 8.43D-05 + ErrMax= 8.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 8.81D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.477D-01 0.338D+00 0.710D+00 + Coeff: -0.477D-01 0.338D+00 0.710D+00 + Gap= 0.433 Goal= None Shift= 0.000 + RMSDP=1.06D-05 MaxDP=1.88D-04 DE=-1.71D-05 OVMax= 4.00D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.208125501084 Delta-E= -0.000001408210 Rises=F Damp=F + DIIS: error= 3.36D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.208125501084 IErMin= 4 ErrMin= 3.36D-05 + ErrMax= 3.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-07 BMatP= 1.62D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.602D-02-0.104D+00 0.266D+00 0.832D+00 + Coeff: 0.602D-02-0.104D+00 0.266D+00 0.832D+00 + Gap= 0.433 Goal= None Shift= 0.000 + RMSDP=6.99D-06 MaxDP=1.30D-04 DE=-1.41D-06 OVMax= 2.22D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.208114206159 Delta-E= 0.000011294924 Rises=F Damp=F + DIIS: error= 2.35D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.208114206159 IErMin= 1 ErrMin= 2.35D-05 + ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-08 BMatP= 7.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.433 Goal= None Shift= 0.000 + RMSDP=6.99D-06 MaxDP=1.30D-04 DE= 1.13D-05 OVMax= 5.62D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.208114249980 Delta-E= -0.000000043821 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.208114249980 IErMin= 2 ErrMin= 5.24D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-09 BMatP= 7.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.843D-01 0.916D+00 + Coeff: 0.843D-01 0.916D+00 + Gap= 0.433 Goal= None Shift= 0.000 + RMSDP=8.78D-07 MaxDP=1.40D-05 DE=-4.38D-08 OVMax= 2.61D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.208114252505 Delta-E= -0.000000002525 Rises=F Damp=F + DIIS: error= 4.44D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.208114252505 IErMin= 3 ErrMin= 4.44D-06 + ErrMax= 4.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-09 BMatP= 6.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.376D-01 0.459D+00 0.578D+00 + Coeff: -0.376D-01 0.459D+00 0.578D+00 + Gap= 0.433 Goal= None Shift= 0.000 + RMSDP=3.37D-07 MaxDP=7.44D-06 DE=-2.52D-09 OVMax= 1.44D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.208114255880 Delta-E= -0.000000003375 Rises=F Damp=F + DIIS: error= 5.16D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.208114255880 IErMin= 4 ErrMin= 5.16D-07 + ErrMax= 5.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-11 BMatP= 4.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.842D-02 0.278D-01 0.799D-01 0.901D+00 + Coeff: -0.842D-02 0.278D-01 0.799D-01 0.901D+00 + Gap= 0.433 Goal= None Shift= 0.000 + RMSDP=1.58D-07 MaxDP=3.38D-06 DE=-3.38D-09 OVMax= 4.87D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.208114255983 Delta-E= -0.000000000103 Rises=F Damp=F + DIIS: error= 1.49D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.208114255983 IErMin= 5 ErrMin= 1.49D-07 + ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-12 BMatP= 4.48D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.456D-02-0.656D-01-0.771D-01 0.940D-01 0.104D+01 + Coeff: 0.456D-02-0.656D-01-0.771D-01 0.940D-01 0.104D+01 + Gap= 0.433 Goal= None Shift= 0.000 + RMSDP=9.45D-08 MaxDP=2.09D-06 DE=-1.03D-10 OVMax= 3.06D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.208114256001 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 6.81D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.208114256001 IErMin= 6 ErrMin= 6.81D-08 + ErrMax= 6.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-13 BMatP= 6.24D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.217D-02-0.254D-01-0.329D-01-0.239D-01 0.371D+00 0.709D+00 + Coeff: 0.217D-02-0.254D-01-0.329D-01-0.239D-01 0.371D+00 0.709D+00 + Gap= 0.433 Goal= None Shift= 0.000 + RMSDP=1.49D-08 MaxDP=3.15D-07 DE=-1.76D-11 OVMax= 5.83D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -167.208114256001 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.61D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.208114256001 IErMin= 7 ErrMin= 1.61D-08 + ErrMax= 1.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-14 BMatP= 8.78D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.152D-03 0.353D-02 0.351D-02-0.152D-01-0.697D-01 0.139D+00 + Coeff-Com: 0.939D+00 + Coeff: -0.152D-03 0.353D-02 0.351D-02-0.152D-01-0.697D-01 0.139D+00 + Coeff: 0.939D+00 + Gap= 0.433 Goal= None Shift= 0.000 + RMSDP=6.09D-09 MaxDP=1.02D-07 DE=-1.71D-13 OVMax= 2.45D-07 + + SCF Done: E(RwB97XD) = -167.208114256 A.U. after 11 cycles + NFock= 11 Conv=0.61D-08 -V/T= 2.0044 + KE= 1.664818664288D+02 PE=-5.604857743882D+02 EE= 1.421893159482D+02 + Leave Link 502 at Wed Nov 27 13:36:06 2024, MaxMem= 24159191040 cpu: 35.9 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:36:06 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:36:06 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:36:07 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-6.05929902D-01-1.43189925D-01 4.87410313D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000608179 -0.000461767 0.000078458 + 2 7 -0.000385572 0.000027597 -0.000090125 + 3 7 0.000108621 0.000572508 0.000140399 + 4 1 -0.000158873 0.000018163 -0.000108342 + 5 1 -0.000141218 0.000325743 0.000005201 + 6 1 0.000318592 -0.000338997 0.000014551 + 7 1 -0.000246520 -0.000127852 -0.000077834 + 8 1 -0.000103211 -0.000015395 0.000037693 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000608179 RMS 0.000256710 + Leave Link 716 at Wed Nov 27 13:36:07 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000482485 RMS 0.000189459 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 23 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .18785D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -3.73D-04 DEPred=-3.43D-04 R= 1.09D+00 + TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.4626D+00 4.1026D-01 + Trust test= 1.09D+00 RLast= 1.37D-01 DXMaxT set to 8.70D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.01702 0.02666 0.05145 0.12461 0.15146 + Eigenvalues --- 0.16822 0.20802 0.21720 0.34350 0.35886 + Eigenvalues --- 0.41334 0.43112 0.44212 0.45223 0.45788 + Eigenvalues --- 0.461511000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-4.29485182D-06 EMin= 1.70212900D-02 + Quartic linear search produced a step of 0.10753. + Iteration 1 RMS(Cart)= 0.00335760 RMS(Int)= 0.00003309 + Iteration 2 RMS(Cart)= 0.00001399 RMS(Int)= 0.00002951 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002951 + Iteration 1 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000470 + Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000522 + Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000565 + ITry= 1 IFail=0 DXMaxC= 9.36D-03 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68056 -0.00024 -0.00051 0.00087 0.00036 2.68092 + R2 1.90775 0.00017 -0.00030 0.00111 0.00080 1.90856 + R3 1.91726 0.00001 -0.00041 0.00074 0.00033 1.91759 + R4 2.66120 -0.00048 0.00007 0.00008 0.00015 2.66135 + R5 1.91001 -0.00009 -0.00019 0.00012 -0.00006 1.90994 + R6 1.92158 0.00009 -0.00009 0.00050 0.00041 1.92198 + R7 1.91067 -0.00002 -0.00006 0.00019 0.00012 1.91079 + A1 1.89672 0.00006 -0.00175 -0.00013 -0.00193 1.89479 + A2 1.96519 -0.00005 -0.00149 -0.00058 -0.00211 1.96307 + A3 1.90510 -0.00013 -0.00295 -0.00237 -0.00541 1.89969 + A4 1.97709 -0.00017 -0.00071 -0.00078 -0.00150 1.97558 + A5 1.94029 0.00018 0.00144 -0.00090 0.00048 1.94077 + A6 1.86419 -0.00020 -0.00406 -0.00023 -0.00431 1.85989 + A7 1.93479 -0.00024 0.00029 -0.00219 -0.00190 1.93289 + A8 1.87698 -0.00014 0.00048 -0.00146 -0.00099 1.87599 + A9 1.87178 -0.00005 0.00104 -0.00261 -0.00158 1.87019 + D1 -2.54246 -0.00001 0.00000 0.00000 0.00000 -2.54246 + D2 1.64143 0.00024 0.00473 0.00150 0.00626 1.64769 + D3 1.62798 0.00014 0.00607 0.00346 0.00947 1.63745 + D4 -0.47132 0.00039 0.01080 0.00495 0.01574 -0.45558 + D5 -0.66895 0.00022 0.00000 0.00000 0.00000 -0.66895 + D6 1.37215 -0.00005 0.00168 -0.00519 -0.00352 1.36863 + D7 1.47309 0.00020 -0.00160 -0.00179 -0.00336 1.46972 + D8 -2.76901 -0.00007 0.00008 -0.00699 -0.00688 -2.77589 + Item Value Threshold Converged? + Maximum Force 0.000482 0.000450 NO + RMS Force 0.000188 0.000300 YES + Maximum Displacement 0.009361 0.001800 NO + RMS Displacement 0.003357 0.001200 NO + Predicted change in Energy=-5.882501D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:36:08 2024, MaxMem= 24159191040 cpu: 0.6 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.230694 -0.148920 0.062701 + 2 7 0 0.063549 0.376921 -0.184462 + 3 7 0 1.047278 -0.619366 -0.336377 + 4 1 0 -1.911693 0.452296 -0.378671 + 5 1 0 -1.441504 -0.211026 1.053364 + 6 1 0 0.368511 0.969469 0.575404 + 7 1 0 0.886448 -1.386308 0.311976 + 8 1 0 0.957486 -0.995020 -1.270852 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.418683 0.000000 + 3 N 2.360029 1.408328 0.000000 + 4 H 1.009966 1.986198 3.147341 0.000000 + 5 H 1.014747 2.035455 2.879610 1.646754 0.000000 + 6 H 2.017701 1.010699 1.953578 2.525284 2.213181 + 7 H 2.464864 2.008130 1.017068 3.418633 2.711144 + 8 H 2.698588 1.965091 1.011149 3.335101 3.431002 + 6 7 8 + 6 H 0.000000 + 7 H 2.426384 0.000000 + 8 H 2.759487 1.632022 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 5.80D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.122068 -0.320057 -0.045598 + 2 7 0 0.002858 0.543367 -0.086863 + 3 7 0 1.229772 -0.138299 0.028894 + 4 1 0 -1.836664 0.053607 -0.653675 + 5 1 0 -1.504232 -0.414857 0.889642 + 6 1 0 -0.025103 1.216294 0.666729 + 7 1 0 1.155421 -0.903354 0.694919 + 8 1 0 1.436636 -0.546774 -0.872648 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.4394959 9.9096303 8.9379928 + Leave Link 202 at Wed Nov 27 13:36:08 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6168615044 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018209906 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.6150405138 Hartrees. + Leave Link 301 at Wed Nov 27 13:36:08 2024, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.51D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:36:08 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:36:08 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999998 0.001971 0.000030 0.000193 Ang= 0.23 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:36:08 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258025. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.208109025908 + DIIS: error= 1.73D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.208109025908 IErMin= 1 ErrMin= 1.73D-04 + ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-06 BMatP= 9.59D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.834 Goal= None Shift= 0.000 + RMSDP=2.57D-05 MaxDP=4.64D-04 OVMax= 8.81D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -167.208119509652 Delta-E= -0.000010483744 Rises=F Damp=F + DIIS: error= 3.31D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.208119509652 IErMin= 2 ErrMin= 3.31D-05 + ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 9.59D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D+00 0.112D+01 + Coeff: -0.121D+00 0.112D+01 + Gap= 0.433 Goal= None Shift= 0.000 + RMSDP=7.74D-06 MaxDP=1.66D-04 DE=-1.05D-05 OVMax= 2.68D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -167.208119987520 Delta-E= -0.000000477868 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.208119987520 IErMin= 3 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-08 BMatP= 2.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.548D-01 0.390D+00 0.665D+00 + Coeff: -0.548D-01 0.390D+00 0.665D+00 + Gap= 0.433 Goal= None Shift= 0.000 + RMSDP=1.78D-06 MaxDP=2.89D-05 DE=-4.78D-07 OVMax= 6.15D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -167.208120037054 Delta-E= -0.000000049533 Rises=F Damp=F + DIIS: error= 6.45D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.208120037054 IErMin= 4 ErrMin= 6.45D-06 + ErrMax= 6.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-09 BMatP= 5.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.861D-02-0.122D+00 0.210D+00 0.903D+00 + Coeff: 0.861D-02-0.122D+00 0.210D+00 0.903D+00 + Gap= 0.433 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=2.36D-05 DE=-4.95D-08 OVMax= 4.10D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.208120047455 Delta-E= -0.000000010401 Rises=F Damp=F + DIIS: error= 1.36D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.208120047455 IErMin= 5 ErrMin= 1.36D-06 + ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 8.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.513D-02-0.542D-01 0.283D-01 0.252D+00 0.769D+00 + Coeff: 0.513D-02-0.542D-01 0.283D-01 0.252D+00 0.769D+00 + Gap= 0.433 Goal= None Shift= 0.000 + RMSDP=3.13D-07 MaxDP=6.16D-06 DE=-1.04D-08 OVMax= 9.82D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -167.208120047947 Delta-E= -0.000000000492 Rises=F Damp=F + DIIS: error= 3.91D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.208120047947 IErMin= 6 ErrMin= 3.91D-07 + ErrMax= 3.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 3.48D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.274D-03-0.389D-03-0.126D-01-0.315D-01 0.179D+00 0.865D+00 + Coeff: 0.274D-03-0.389D-03-0.126D-01-0.315D-01 0.179D+00 0.865D+00 + Gap= 0.433 Goal= None Shift= 0.000 + RMSDP=1.47D-07 MaxDP=2.99D-06 DE=-4.92D-10 OVMax= 4.69D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.208120048021 Delta-E= -0.000000000074 Rises=F Damp=F + DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.208120048021 IErMin= 7 ErrMin= 1.89D-07 + ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-12 BMatP= 3.85D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.764D-03 0.876D-02-0.859D-02-0.522D-01-0.700D-01 0.282D+00 + Coeff-Com: 0.840D+00 + Coeff: -0.764D-03 0.876D-02-0.859D-02-0.522D-01-0.700D-01 0.282D+00 + Coeff: 0.840D+00 + Gap= 0.433 Goal= None Shift= 0.000 + RMSDP=6.47D-08 MaxDP=1.39D-06 DE=-7.41D-11 OVMax= 1.97D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -167.208120048036 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 2.69D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.208120048036 IErMin= 8 ErrMin= 2.69D-08 + ErrMax= 2.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 6.73D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-04-0.325D-03 0.986D-03 0.385D-02-0.646D-02-0.626D-01 + Coeff-Com: -0.586D-01 0.112D+01 + Coeff: 0.101D-04-0.325D-03 0.986D-03 0.385D-02-0.646D-02-0.626D-01 + Coeff: -0.586D-01 0.112D+01 + Gap= 0.433 Goal= None Shift= 0.000 + RMSDP=1.55D-08 MaxDP=3.01D-07 DE=-1.49D-11 OVMax= 5.53D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -167.208120048036 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.39D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -167.208120048036 IErMin= 9 ErrMin= 7.39D-09 + ErrMax= 7.39D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-15 BMatP= 1.19D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.375D-04-0.457D-03 0.521D-03 0.293D-02 0.354D-02-0.209D-01 + Coeff-Com: -0.503D-01 0.119D+00 0.945D+00 + Coeff: 0.375D-04-0.457D-03 0.521D-03 0.293D-02 0.354D-02-0.209D-01 + Coeff: -0.503D-01 0.119D+00 0.945D+00 + Gap= 0.433 Goal= None Shift= 0.000 + RMSDP=3.01D-09 MaxDP=5.98D-08 DE= 4.26D-13 OVMax= 9.64D-08 + + SCF Done: E(RwB97XD) = -167.208120048 A.U. after 9 cycles + NFock= 9 Conv=0.30D-08 -V/T= 2.0044 + KE= 1.664836818148D+02 PE=-5.605022995500D+02 EE= 1.421954571734D+02 + Leave Link 502 at Wed Nov 27 13:36:10 2024, MaxMem= 24159191040 cpu: 36.7 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:36:10 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:36:10 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:36:11 2024, MaxMem= 24159191040 cpu: 15.4 + (Enter /usr/local/g09/l716.exe) + Dipole =-6.09325735D-01-1.39897956D-01 4.88895796D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000031855 0.000171483 0.000396374 + 2 7 0.000120890 0.000038622 -0.000009062 + 3 7 0.000065641 0.000069819 -0.000011444 + 4 1 -0.000000890 -0.000187524 -0.000264513 + 5 1 -0.000010502 0.000013561 0.000017342 + 6 1 -0.000046373 0.000004108 0.000018161 + 7 1 -0.000113060 -0.000108592 -0.000143230 + 8 1 0.000016150 -0.000001478 -0.000003628 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000396374 RMS 0.000123597 + Leave Link 716 at Wed Nov 27 13:36:11 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000312874 RMS 0.000109846 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 23 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .32372D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -5.79D-06 DEPred=-5.88D-06 R= 9.85D-01 + TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 1.4626D+00 6.8036D-02 + Trust test= 9.85D-01 RLast= 2.27D-02 DXMaxT set to 8.70D-01 + ITU= 1 1 0 + Eigenvalues --- 0.01636 0.02642 0.05212 0.12965 0.15147 + Eigenvalues --- 0.16815 0.20801 0.21652 0.34773 0.35978 + Eigenvalues --- 0.41179 0.43158 0.44192 0.45247 0.45843 + Eigenvalues --- 0.462361000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-5.80429345D-08. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 5.79D-06 SmlDif= 1.00D-05 + RMS Error= 0.7443399610D-04 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 1.00884 -0.00884 + Iteration 1 RMS(Cart)= 0.00026657 RMS(Int)= 0.00000014 + Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 + Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000027 + ITry= 1 IFail=0 DXMaxC= 8.06D-04 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68092 0.00007 0.00000 0.00036 0.00037 2.68129 + R2 1.90856 0.00000 0.00001 0.00002 0.00003 1.90858 + R3 1.91759 0.00002 0.00000 0.00004 0.00005 1.91764 + R4 2.66135 0.00002 0.00000 0.00000 0.00000 2.66136 + R5 1.90994 0.00000 0.00000 0.00001 0.00001 1.90995 + R6 1.92198 0.00001 0.00000 -0.00002 -0.00001 1.92197 + R7 1.91079 0.00000 0.00000 -0.00003 -0.00002 1.91077 + A1 1.89479 0.00009 -0.00002 0.00003 0.00001 1.89480 + A2 1.96307 0.00005 -0.00002 -0.00017 -0.00019 1.96288 + A3 1.89969 0.00009 -0.00005 -0.00029 -0.00034 1.89935 + A4 1.97558 -0.00007 -0.00001 -0.00034 -0.00036 1.97523 + A5 1.94077 -0.00011 0.00000 -0.00040 -0.00039 1.94038 + A6 1.85989 0.00019 -0.00004 0.00017 0.00013 1.86002 + A7 1.93289 -0.00002 -0.00002 0.00020 0.00018 1.93307 + A8 1.87599 -0.00001 -0.00001 0.00017 0.00017 1.87616 + A9 1.87019 -0.00008 -0.00001 0.00023 0.00021 1.87041 + D1 -2.54246 0.00031 0.00000 0.00000 0.00000 -2.54246 + D2 1.64769 0.00020 0.00006 0.00031 0.00036 1.64806 + D3 1.63745 0.00011 0.00008 0.00046 0.00054 1.63799 + D4 -0.45558 0.00000 0.00014 0.00077 0.00090 -0.45468 + D5 -0.66895 0.00018 0.00000 0.00000 0.00000 -0.66894 + D6 1.36863 0.00007 -0.00003 0.00048 0.00045 1.36908 + D7 1.46972 0.00013 -0.00003 -0.00060 -0.00063 1.46910 + D8 -2.77589 0.00002 -0.00006 -0.00011 -0.00017 -2.77606 + Item Value Threshold Converged? + Maximum Force 0.000092 0.000450 YES + RMS Force 0.000032 0.000300 YES + Maximum Displacement 0.000806 0.001800 YES + RMS Displacement 0.000267 0.001200 YES + Predicted change in Energy=-6.647791D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4187 -DE/DX = 0.0001 ! + ! R2 R(1,4) 1.01 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0147 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4083 -DE/DX = 0.0 ! + ! R5 R(2,6) 1.0107 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0171 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0111 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 108.5634 -DE/DX = 0.0001 ! + ! A2 A(2,1,5) 112.4759 -DE/DX = 0.0 ! + ! A3 A(4,1,5) 108.8444 -DE/DX = 0.0001 ! + ! A4 A(1,2,3) 113.1925 -DE/DX = -0.0001 ! + ! A5 A(1,2,6) 111.1979 -DE/DX = -0.0001 ! + ! A6 A(3,2,6) 106.5637 -DE/DX = 0.0002 ! + ! A7 A(2,3,7) 110.7462 -DE/DX = 0.0 ! + ! A8 A(2,3,8) 107.4863 -DE/DX = 0.0 ! + ! A9 A(7,3,8) 107.1543 -DE/DX = -0.0001 ! + ! D1 D(4,1,2,3) -145.6722 -DE/DX = 0.0003 ! + ! D2 D(4,1,2,6) 94.406 -DE/DX = 0.0002 ! + ! D3 D(5,1,2,3) 93.8188 -DE/DX = 0.0001 ! + ! D4 D(5,1,2,6) -26.103 -DE/DX = 0.0 ! + ! D5 D(1,2,3,7) -38.3278 -DE/DX = 0.0002 ! + ! D6 D(1,2,3,8) 78.4165 -DE/DX = 0.0001 ! + ! D7 D(6,2,3,7) 84.209 -DE/DX = 0.0001 ! + ! D8 D(6,2,3,8) -159.0468 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02315361 RMS(Int)= 0.01877615 + Iteration 2 RMS(Cart)= 0.00075225 RMS(Int)= 0.01876220 + Iteration 3 RMS(Cart)= 0.00001230 RMS(Int)= 0.01876219 + Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.01876219 + Iteration 1 RMS(Cart)= 0.01005408 RMS(Int)= 0.00844294 + Iteration 2 RMS(Cart)= 0.00464109 RMS(Int)= 0.00941171 + Iteration 3 RMS(Cart)= 0.00224530 RMS(Int)= 0.01043310 + Iteration 4 RMS(Cart)= 0.00112054 RMS(Int)= 0.01102329 + Iteration 5 RMS(Cart)= 0.00056913 RMS(Int)= 0.01133462 + Iteration 6 RMS(Cart)= 0.00029170 RMS(Int)= 0.01149519 + Iteration 7 RMS(Cart)= 0.00015017 RMS(Int)= 0.01157753 + Iteration 8 RMS(Cart)= 0.00007747 RMS(Int)= 0.01161972 + Iteration 9 RMS(Cart)= 0.00004001 RMS(Int)= 0.01164136 + Iteration 10 RMS(Cart)= 0.00002067 RMS(Int)= 0.01165248 + Iteration 11 RMS(Cart)= 0.00001068 RMS(Int)= 0.01165820 + Iteration 12 RMS(Cart)= 0.00000552 RMS(Int)= 0.01166114 + Iteration 13 RMS(Cart)= 0.00000285 RMS(Int)= 0.01166266 + Iteration 14 RMS(Cart)= 0.00000147 RMS(Int)= 0.01166345 + Iteration 15 RMS(Cart)= 0.00000076 RMS(Int)= 0.01166385 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:36:11 2024, MaxMem= 24159191040 cpu: 4.5 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.223827 -0.131267 0.091551 + 2 7 0 0.078749 0.373397 -0.157168 + 3 7 0 1.053195 -0.626061 -0.344283 + 4 1 0 -1.906282 0.402328 -0.428439 + 5 1 0 -1.464403 -0.177977 1.076326 + 6 1 0 0.369441 0.986974 0.591566 + 7 1 0 0.890816 -1.406528 0.287362 + 8 1 0 0.941693 -0.982818 -1.283831 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.418890 0.000000 + 3 N 2.370570 1.408358 0.000000 + 4 H 1.010375 2.003690 3.134194 0.000000 + 5 H 1.014811 2.051058 2.925271 1.672223 0.000000 + 6 H 2.009721 1.010733 1.986256 2.561472 2.226003 + 7 H 2.477166 2.006289 1.017090 3.407065 2.771076 + 8 H 2.703016 1.962998 1.011166 3.280440 3.465171 + 6 7 8 + 6 H 0.000000 + 7 H 2.468446 0.000000 + 8 H 2.779328 1.628118 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 7.57D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.127506 -0.312156 -0.026593 + 2 7 0 0.007103 0.536945 -0.096879 + 3 7 0 1.235972 -0.138762 0.032640 + 4 1 0 -1.802771 -0.045472 -0.729269 + 5 1 0 -1.551024 -0.355258 0.894610 + 6 1 0 -0.050181 1.262820 0.604124 + 7 1 0 1.163793 -0.883255 0.721837 + 8 1 0 1.431196 -0.581022 -0.855477 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.5601125 9.8224231 8.8872513 + Leave Link 202 at Wed Nov 27 13:36:11 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.4716632473 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018124593 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.4698507880 Hartrees. + Leave Link 301 at Wed Nov 27 13:36:12 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.60D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:36:12 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:36:12 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999739 0.022718 0.002237 0.000139 Ang= 2.62 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.271030133056 + Leave Link 401 at Wed Nov 27 13:36:12 2024, MaxMem= 24159191040 cpu: 2.1 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258025. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.205987967818 + DIIS: error= 2.87D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.205987967818 IErMin= 1 ErrMin= 2.87D-03 + ErrMax= 2.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 1.42D-03 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.87D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.836 Goal= None Shift= 0.000 + GapD= 0.836 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.80D-04 MaxDP=5.67D-03 OVMax= 1.20D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.207611846805 Delta-E= -0.001623878987 Rises=F Damp=F + DIIS: error= 3.98D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207611846805 IErMin= 2 ErrMin= 3.98D-04 + ErrMax= 3.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-05 BMatP= 1.42D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 + Coeff-Com: -0.137D+00 0.114D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.137D+00 0.114D+01 + Gap= 0.430 Goal= None Shift= 0.000 + RMSDP=9.40D-05 MaxDP=2.19D-03 DE=-1.62D-03 OVMax= 3.94D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.207695016260 Delta-E= -0.000083169456 Rises=F Damp=F + DIIS: error= 1.29D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207695016260 IErMin= 3 ErrMin= 1.29D-04 + ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 3.48D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 + Coeff-Com: -0.512D-02-0.569D-01 0.106D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.511D-02-0.568D-01 0.106D+01 + Gap= 0.430 Goal= None Shift= 0.000 + RMSDP=2.74D-05 MaxDP=5.31D-04 DE=-8.32D-05 OVMax= 9.87D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.207698360850 Delta-E= -0.000003344590 Rises=F Damp=F + DIIS: error= 6.30D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207698360850 IErMin= 4 ErrMin= 6.30D-05 + ErrMax= 6.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-07 BMatP= 1.69D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-01-0.132D+00 0.440D+00 0.681D+00 + Coeff: 0.110D-01-0.132D+00 0.440D+00 0.681D+00 + Gap= 0.430 Goal= None Shift= 0.000 + RMSDP=8.80D-06 MaxDP=1.46D-04 DE=-3.34D-06 OVMax= 2.88D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.207679880537 Delta-E= 0.000018480313 Rises=F Damp=F + DIIS: error= 2.38D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207679880537 IErMin= 1 ErrMin= 2.38D-05 + ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.430 Goal= None Shift= 0.000 + RMSDP=8.80D-06 MaxDP=1.46D-04 DE= 1.85D-05 OVMax= 1.26D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -167.207679929550 Delta-E= -0.000000049013 Rises=F Damp=F + DIIS: error= 1.75D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207679929550 IErMin= 2 ErrMin= 1.75D-05 + ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-08 BMatP= 1.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.397D+00 0.603D+00 + Coeff: 0.397D+00 0.603D+00 + Gap= 0.430 Goal= None Shift= 0.000 + RMSDP=1.34D-06 MaxDP=2.47D-05 DE=-4.90D-08 OVMax= 5.36D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.207679968336 Delta-E= -0.000000038785 Rises=F Damp=F + DIIS: error= 5.15D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207679968336 IErMin= 3 ErrMin= 5.15D-06 + ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 5.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.325D-01 0.190D+00 0.843D+00 + Coeff: -0.325D-01 0.190D+00 0.843D+00 + Gap= 0.430 Goal= None Shift= 0.000 + RMSDP=7.40D-07 MaxDP=1.80D-05 DE=-3.88D-08 OVMax= 2.48D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.207679972670 Delta-E= -0.000000004334 Rises=F Damp=F + DIIS: error= 6.76D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207679972670 IErMin= 4 ErrMin= 6.76D-07 + ErrMax= 6.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-11 BMatP= 4.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.185D-01-0.413D-04 0.954D-01 0.923D+00 + Coeff: -0.185D-01-0.413D-04 0.954D-01 0.923D+00 + Gap= 0.430 Goal= None Shift= 0.000 + RMSDP=3.00D-07 MaxDP=7.61D-06 DE=-4.33D-09 OVMax= 9.04D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.207679972948 Delta-E= -0.000000000278 Rises=F Damp=F + DIIS: error= 3.08D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.207679972948 IErMin= 5 ErrMin= 3.08D-07 + ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 9.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.531D-02-0.270D-01-0.123D+00 0.104D-01 0.113D+01 + Coeff: 0.531D-02-0.270D-01-0.123D+00 0.104D-01 0.113D+01 + Gap= 0.430 Goal= None Shift= 0.000 + RMSDP=1.52D-07 MaxDP=4.20D-06 DE=-2.78D-10 OVMax= 4.95D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.207679972993 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 1.09D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.207679972993 IErMin= 6 ErrMin= 1.09D-07 + ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 1.31D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.277D-02-0.109D-01-0.530D-01-0.282D-01 0.445D+00 0.644D+00 + Coeff: 0.277D-02-0.109D-01-0.530D-01-0.282D-01 0.445D+00 0.644D+00 + Gap= 0.430 Goal= None Shift= 0.000 + RMSDP=1.29D-08 MaxDP=3.23D-07 DE=-4.51D-11 OVMax= 5.08D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -167.207679972993 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.71D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.207679972993 IErMin= 7 ErrMin= 1.71D-08 + ErrMax= 1.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-14 BMatP= 1.26D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.240D-03 0.177D-02 0.772D-02-0.345D-02-0.757D-01 0.872D-01 + Coeff-Com: 0.983D+00 + Coeff: -0.240D-03 0.177D-02 0.772D-02-0.345D-02-0.757D-01 0.872D-01 + Coeff: 0.983D+00 + Gap= 0.430 Goal= None Shift= 0.000 + RMSDP=5.53D-09 MaxDP=1.14D-07 DE=-2.27D-13 OVMax= 2.01D-07 + + SCF Done: E(RwB97XD) = -167.207679973 A.U. after 11 cycles + NFock= 11 Conv=0.55D-08 -V/T= 2.0045 + KE= 1.664545300669D+02 PE=-5.602121053194D+02 EE= 1.420800444915D+02 + Leave Link 502 at Wed Nov 27 13:36:14 2024, MaxMem= 24159191040 cpu: 35.7 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:36:14 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:36:14 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:36:15 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-6.25741169D-01-1.40624086D-01 4.29827957D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.002873456 -0.003697786 -0.001824390 + 2 7 -0.007318651 0.001842461 -0.001422629 + 3 7 -0.001416438 0.001554809 0.003390113 + 4 1 0.001505959 0.000530942 0.002846566 + 5 1 0.000187697 0.002116325 -0.002351567 + 6 1 0.003855647 -0.003180441 -0.000751174 + 7 1 0.000112509 0.000121862 0.000404689 + 8 1 0.000199821 0.000711829 -0.000291607 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007318651 RMS 0.002476739 + Leave Link 716 at Wed Nov 27 13:36:15 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004273689 RMS 0.002023822 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 24 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .18187D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.01613 0.02629 0.05175 0.13062 0.15120 + Eigenvalues --- 0.16718 0.20798 0.21653 0.34759 0.35920 + Eigenvalues --- 0.41160 0.43157 0.44189 0.45244 0.45842 + Eigenvalues --- 0.462311000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-6.36233156D-04 EMin= 1.61339180D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02263120 RMS(Int)= 0.00072560 + Iteration 2 RMS(Cart)= 0.00063953 RMS(Int)= 0.00025382 + Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00025382 + Iteration 1 RMS(Cart)= 0.00004987 RMS(Int)= 0.00003728 + Iteration 2 RMS(Cart)= 0.00001878 RMS(Int)= 0.00004141 + Iteration 3 RMS(Cart)= 0.00000723 RMS(Int)= 0.00004480 + Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00004632 + Iteration 5 RMS(Cart)= 0.00000121 RMS(Int)= 0.00004694 + Iteration 6 RMS(Cart)= 0.00000054 RMS(Int)= 0.00004720 + ITry= 1 IFail=0 DXMaxC= 7.22D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68131 -0.00405 0.00000 -0.00301 -0.00301 2.67830 + R2 1.90933 -0.00220 0.00000 -0.00200 -0.00200 1.90734 + R3 1.91771 -0.00242 0.00000 -0.00340 -0.00340 1.91431 + R4 2.66141 -0.00292 0.00000 0.00000 0.00000 2.66141 + R5 1.91001 -0.00138 0.00000 -0.00179 -0.00179 1.90821 + R6 1.92202 0.00014 0.00000 -0.00036 -0.00036 1.92166 + R7 1.91083 0.00000 0.00000 -0.00065 -0.00065 1.91018 + A1 1.91987 -0.00121 0.00000 -0.01449 -0.01491 1.90496 + A2 1.98680 -0.00128 0.00000 -0.01452 -0.01492 1.97188 + A3 1.94293 -0.00093 0.00000 -0.02751 -0.02825 1.91467 + A4 1.98894 -0.00109 0.00000 -0.00936 -0.00955 1.97939 + A5 1.92847 0.00325 0.00000 0.01203 0.01153 1.94000 + A6 1.90735 -0.00427 0.00000 -0.03692 -0.03702 1.87033 + A7 1.93006 0.00004 0.00000 0.00231 0.00226 1.93232 + A8 1.87291 -0.00037 0.00000 0.00510 0.00504 1.87794 + A9 1.86367 0.00059 0.00000 0.00984 0.00972 1.87339 + D1 -2.40284 -0.00376 0.00000 0.00000 0.00000 -2.40283 + D2 1.72497 0.00017 0.00000 0.04638 0.04671 1.77168 + D3 1.68613 -0.00055 0.00000 0.05951 0.05906 1.74519 + D4 -0.46925 0.00337 0.00000 0.10589 0.10577 -0.36348 + D5 -0.66895 -0.00019 0.00000 0.00000 0.00000 -0.66895 + D6 1.35753 0.00032 0.00000 0.01587 0.01577 1.37330 + D7 1.49784 -0.00003 0.00000 -0.01958 -0.01927 1.47857 + D8 -2.75887 0.00049 0.00000 -0.00370 -0.00350 -2.76237 + Item Value Threshold Converged? + Maximum Force 0.004052 0.000450 NO + RMS Force 0.001819 0.000300 NO + Maximum Displacement 0.072180 0.001800 NO + RMS Displacement 0.022521 0.001200 NO + Predicted change in Energy=-3.249615D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:36:15 2024, MaxMem= 24159191040 cpu: 0.7 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.224514 -0.146866 0.093221 + 2 7 0 0.068838 0.374894 -0.159232 + 3 7 0 1.047095 -0.620757 -0.346746 + 4 1 0 -1.904051 0.385120 -0.430177 + 5 1 0 -1.468881 -0.139781 1.076289 + 6 1 0 0.380986 0.959586 0.602582 + 7 1 0 0.891788 -1.401331 0.286240 + 8 1 0 0.948122 -0.972818 -1.289094 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.417295 0.000000 + 3 N 2.361853 1.408357 0.000000 + 4 H 1.009319 1.991433 3.118976 0.000000 + 5 H 1.013009 2.038623 2.930273 1.653582 0.000000 + 6 H 2.015271 1.009784 1.960206 2.572547 2.203410 + 7 H 2.467726 2.007653 1.016900 3.394315 2.790778 + 8 H 2.704318 1.966229 1.010823 3.273625 3.482943 + 6 7 8 + 6 H 0.000000 + 7 H 2.436169 0.000000 + 8 H 2.763018 1.633547 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.18D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.123004 -0.318062 -0.020780 + 2 7 0 0.004036 0.536926 -0.107398 + 3 7 0 1.231383 -0.138930 0.035102 + 4 1 0 -1.790787 -0.058573 -0.731735 + 5 1 0 -1.567200 -0.295925 0.889378 + 6 1 0 -0.026200 1.252914 0.604016 + 7 1 0 1.159410 -0.871124 0.737099 + 8 1 0 1.437871 -0.586825 -0.847233 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.5408020 9.8724002 8.9347396 + Leave Link 202 at Wed Nov 27 13:36:15 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.6015191853 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018027639 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.5997164214 Hartrees. + Leave Link 301 at Wed Nov 27 13:36:15 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3687. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.54D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:36:15 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:36:15 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999966 0.008204 0.000545 0.000519 Ang= 0.94 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.270372036665 + Leave Link 401 at Wed Nov 27 13:36:16 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258025. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.207604230412 + DIIS: error= 1.13D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207604230412 IErMin= 1 ErrMin= 1.13D-03 + ErrMax= 1.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-04 BMatP= 3.97D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.833 Goal= None Shift= 0.000 + GapD= 0.833 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.70D-04 MaxDP=3.21D-03 OVMax= 6.24D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.208031655300 Delta-E= -0.000427424887 Rises=F Damp=F + DIIS: error= 1.93D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.208031655300 IErMin= 2 ErrMin= 1.93D-04 + ErrMax= 1.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-06 BMatP= 3.97D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 + Coeff-Com: -0.122D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.122D+00 0.112D+01 + Gap= 0.429 Goal= None Shift= 0.000 + RMSDP=5.02D-05 MaxDP=1.19D-03 DE=-4.27D-04 OVMax= 1.96D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.208051054023 Delta-E= -0.000019398723 Rises=F Damp=F + DIIS: error= 7.81D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.208051054023 IErMin= 3 ErrMin= 7.81D-05 + ErrMax= 7.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 9.55D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.431D-01 0.291D+00 0.752D+00 + Coeff: -0.431D-01 0.291D+00 0.752D+00 + Gap= 0.429 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=2.17D-04 DE=-1.94D-05 OVMax= 4.84D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.208052346050 Delta-E= -0.000001292027 Rises=F Damp=F + DIIS: error= 4.03D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.208052346050 IErMin= 4 ErrMin= 4.03D-05 + ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-07 BMatP= 1.41D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.734D-02-0.114D+00 0.311D+00 0.796D+00 + Coeff: 0.734D-02-0.114D+00 0.311D+00 0.796D+00 + Gap= 0.429 Goal= None Shift= 0.000 + RMSDP=7.31D-06 MaxDP=1.34D-04 DE=-1.29D-06 OVMax= 2.63D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.208037303170 Delta-E= 0.000015042880 Rises=F Damp=F + DIIS: error= 2.02D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.208037303170 IErMin= 1 ErrMin= 2.02D-05 + ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-08 BMatP= 5.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.429 Goal= None Shift= 0.000 + RMSDP=7.31D-06 MaxDP=1.34D-04 DE= 1.50D-05 OVMax= 6.92D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.208037338225 Delta-E= -0.000000035056 Rises=F Damp=F + DIIS: error= 4.91D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.208037338225 IErMin= 2 ErrMin= 4.91D-06 + ErrMax= 4.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-09 BMatP= 5.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.134D+00 0.866D+00 + Coeff: 0.134D+00 0.866D+00 + Gap= 0.429 Goal= None Shift= 0.000 + RMSDP=8.51D-07 MaxDP=1.53D-05 DE=-3.51D-08 OVMax= 2.99D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.208037341591 Delta-E= -0.000000003365 Rises=F Damp=F + DIIS: error= 4.25D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.208037341591 IErMin= 3 ErrMin= 4.25D-06 + ErrMax= 4.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-09 BMatP= 6.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.376D-01 0.425D+00 0.612D+00 + Coeff: -0.376D-01 0.425D+00 0.612D+00 + Gap= 0.429 Goal= None Shift= 0.000 + RMSDP=3.56D-07 MaxDP=6.61D-06 DE=-3.37D-09 OVMax= 1.47D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.208037344395 Delta-E= -0.000000002805 Rises=F Damp=F + DIIS: error= 5.73D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.208037344395 IErMin= 4 ErrMin= 5.73D-07 + ErrMax= 5.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-11 BMatP= 3.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.125D-01 0.282D-01 0.987D-01 0.886D+00 + Coeff: -0.125D-01 0.282D-01 0.987D-01 0.886D+00 + Gap= 0.429 Goal= None Shift= 0.000 + RMSDP=1.75D-07 MaxDP=4.03D-06 DE=-2.80D-09 OVMax= 6.85D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.208037344528 Delta-E= -0.000000000132 Rises=F Damp=F + DIIS: error= 1.52D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.208037344528 IErMin= 5 ErrMin= 1.52D-07 + ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-12 BMatP= 5.52D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.574D-02-0.672D-01-0.965D-01-0.425D-02 0.116D+01 + Coeff: 0.574D-02-0.672D-01-0.965D-01-0.425D-02 0.116D+01 + Gap= 0.429 Goal= None Shift= 0.000 + RMSDP=1.16D-07 MaxDP=2.79D-06 DE=-1.32D-10 OVMax= 4.94D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.208037344553 Delta-E= -0.000000000026 Rises=F Damp=F + DIIS: error= 3.95D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.208037344553 IErMin= 6 ErrMin= 3.95D-08 + ErrMax= 3.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-13 BMatP= 6.13D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-02-0.175D-01-0.270D-01-0.313D-01 0.279D+00 0.795D+00 + Coeff: 0.183D-02-0.175D-01-0.270D-01-0.313D-01 0.279D+00 0.795D+00 + Gap= 0.429 Goal= None Shift= 0.000 + RMSDP=1.20D-08 MaxDP=2.37D-07 DE=-2.58D-11 OVMax= 5.76D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -167.208037344552 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 2.30D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -167.208037344553 IErMin= 7 ErrMin= 2.30D-08 + ErrMax= 2.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-14 BMatP= 3.70D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.247D-03 0.431D-02 0.560D-02-0.927D-02-0.855D-01 0.274D+00 + Coeff-Com: 0.811D+00 + Coeff: -0.247D-03 0.431D-02 0.560D-02-0.927D-02-0.855D-01 0.274D+00 + Coeff: 0.811D+00 + Gap= 0.429 Goal= None Shift= 0.000 + RMSDP=4.98D-09 MaxDP=8.19D-08 DE= 1.02D-12 OVMax= 2.32D-07 + + SCF Done: E(RwB97XD) = -167.208037345 A.U. after 11 cycles + NFock= 11 Conv=0.50D-08 -V/T= 2.0044 + KE= 1.664822196857D+02 PE=-5.604860234011D+02 EE= 1.421960499494D+02 + Leave Link 502 at Wed Nov 27 13:36:18 2024, MaxMem= 24159191040 cpu: 35.7 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3687. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:36:18 2024, MaxMem= 24159191040 cpu: 3.0 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:36:18 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:36:19 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-6.26336703D-01-1.15685904D-01 4.31172648D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000371940 -0.001441001 -0.000448389 + 2 7 -0.000972008 0.000093865 -0.001605959 + 3 7 0.000674886 0.000618063 0.001498799 + 4 1 0.000030881 0.000833788 0.000881912 + 5 1 0.000028080 0.000349896 -0.000084759 + 6 1 0.000319649 -0.000306571 0.000071582 + 7 1 -0.000350070 -0.000171814 -0.000318181 + 8 1 -0.000103358 0.000023775 0.000004996 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001605959 RMS 0.000680155 + Leave Link 716 at Wed Nov 27 13:36:19 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001407347 RMS 0.000441013 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 24 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .19120D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -3.57D-04 DEPred=-3.25D-04 R= 1.10D+00 + TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.4626D+00 4.2932D-01 + Trust test= 1.10D+00 RLast= 1.43D-01 DXMaxT set to 8.70D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.01484 0.02634 0.05205 0.12937 0.15112 + Eigenvalues --- 0.16857 0.20817 0.21649 0.34522 0.35980 + Eigenvalues --- 0.41126 0.43149 0.44195 0.45253 0.45809 + Eigenvalues --- 0.462461000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-4.98510175D-06 EMin= 1.48432789D-02 + Quartic linear search produced a step of 0.12728. + Iteration 1 RMS(Cart)= 0.00437649 RMS(Int)= 0.00005172 + Iteration 2 RMS(Cart)= 0.00002447 RMS(Int)= 0.00004365 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004365 + Iteration 1 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000647 + Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000718 + Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000775 + Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000799 + ITry= 1 IFail=0 DXMaxC= 1.43D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.67830 -0.00024 -0.00038 0.00174 0.00136 2.67966 + R2 1.90734 -0.00004 -0.00025 0.00064 0.00039 1.90772 + R3 1.91431 -0.00009 -0.00043 0.00059 0.00015 1.91446 + R4 2.66141 -0.00034 0.00000 0.00028 0.00028 2.66169 + R5 1.90821 -0.00003 -0.00023 0.00029 0.00007 1.90828 + R6 1.92166 -0.00001 -0.00005 0.00020 0.00015 1.92181 + R7 1.91018 0.00000 -0.00008 0.00019 0.00011 1.91029 + A1 1.90496 -0.00052 -0.00190 -0.00252 -0.00449 1.90047 + A2 1.97188 -0.00046 -0.00190 -0.00191 -0.00388 1.96800 + A3 1.91467 -0.00033 -0.00360 -0.00160 -0.00533 1.90934 + A4 1.97939 0.00008 -0.00121 0.00053 -0.00072 1.97867 + A5 1.94000 0.00001 0.00147 -0.00158 -0.00019 1.93981 + A6 1.87033 -0.00074 -0.00471 -0.00027 -0.00500 1.86533 + A7 1.93232 -0.00021 0.00029 -0.00145 -0.00117 1.93115 + A8 1.87794 -0.00023 0.00064 -0.00161 -0.00098 1.87696 + A9 1.87339 -0.00012 0.00124 -0.00206 -0.00084 1.87255 + D1 -2.40283 -0.00141 0.00000 0.00000 0.00000 -2.40283 + D2 1.77168 -0.00050 0.00595 0.00114 0.00714 1.77882 + D3 1.74519 -0.00030 0.00752 0.00516 0.01260 1.75779 + D4 -0.36348 0.00061 0.01346 0.00630 0.01974 -0.34374 + D5 -0.66895 0.00063 0.00000 0.00000 0.00000 -0.66895 + D6 1.37330 0.00024 0.00201 -0.00422 -0.00222 1.37107 + D7 1.47857 0.00016 -0.00245 -0.00186 -0.00427 1.47431 + D8 -2.76237 -0.00024 -0.00045 -0.00607 -0.00649 -2.76886 + Item Value Threshold Converged? + Maximum Force 0.000384 0.000450 YES + RMS Force 0.000191 0.000300 YES + Maximum Displacement 0.014283 0.001800 NO + RMS Displacement 0.004374 0.001200 NO + Predicted change in Energy=-7.517311D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:36:19 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.224858 -0.150561 0.093481 + 2 7 0 0.067764 0.374745 -0.159398 + 3 7 0 1.047765 -0.619245 -0.347719 + 4 1 0 -1.902736 0.382736 -0.431127 + 5 1 0 -1.469958 -0.132223 1.076304 + 6 1 0 0.381426 0.954436 0.605656 + 7 1 0 0.893117 -1.399826 0.285546 + 8 1 0 0.946861 -0.972015 -1.289660 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.418014 0.000000 + 3 N 2.362019 1.408503 0.000000 + 4 H 1.009524 1.989163 3.117110 0.000000 + 5 H 1.013090 2.036802 2.933250 1.650705 0.000000 + 6 H 2.015810 1.009818 1.956885 2.572772 2.197717 + 7 H 2.466449 2.007059 1.016980 3.392336 2.795754 + 8 H 2.702634 1.965723 1.010882 3.269959 3.484832 + 6 7 8 + 6 H 0.000000 + 7 H 2.430401 0.000000 + 8 H 2.761006 1.633152 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 6.71D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.122872 -0.319510 -0.019143 + 2 7 0 0.003933 0.536542 -0.109982 + 3 7 0 1.231563 -0.138457 0.035566 + 4 1 0 -1.788377 -0.060599 -0.732730 + 5 1 0 -1.571240 -0.282182 0.888559 + 6 1 0 -0.023614 1.251740 0.602384 + 7 1 0 1.158649 -0.867184 0.741178 + 8 1 0 1.436212 -0.591802 -0.844479 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.5417300 9.8714387 8.9355278 + Leave Link 202 at Wed Nov 27 13:36:19 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.5981972689 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0018005044 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.5963967645 Hartrees. + Leave Link 301 at Wed Nov 27 13:36:19 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3687. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.53D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:36:19 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:36:19 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999997 0.002392 0.000090 0.000148 Ang= 0.27 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:36:19 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258025. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.208026148864 + DIIS: error= 2.18D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.208026148864 IErMin= 1 ErrMin= 2.18D-04 + ErrMax= 2.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 1.62D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.833 Goal= None Shift= 0.000 + RMSDP=3.36D-05 MaxDP=7.06D-04 OVMax= 1.37D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -167.208043976216 Delta-E= -0.000017827352 Rises=F Damp=F + DIIS: error= 4.21D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.208043976216 IErMin= 2 ErrMin= 4.21D-05 + ErrMax= 4.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-07 BMatP= 1.62D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.129D+00 0.113D+01 + Coeff: -0.129D+00 0.113D+01 + Gap= 0.428 Goal= None Shift= 0.000 + RMSDP=1.04D-05 MaxDP=2.65D-04 DE=-1.78D-05 OVMax= 4.50D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -167.208044828299 Delta-E= -0.000000852083 Rises=F Damp=F + DIIS: error= 1.54D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.208044828299 IErMin= 3 ErrMin= 1.54D-05 + ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 3.87D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.285D-01 0.157D+00 0.871D+00 + Coeff: -0.285D-01 0.157D+00 0.871D+00 + Gap= 0.428 Goal= None Shift= 0.000 + RMSDP=2.59D-06 MaxDP=5.08D-05 DE=-8.52D-07 OVMax= 1.06D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -167.208044871265 Delta-E= -0.000000042966 Rises=F Damp=F + DIIS: error= 1.17D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.208044871265 IErMin= 4 ErrMin= 1.17D-05 + ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 3.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D-01-0.141D+00 0.374D+00 0.756D+00 + Coeff: 0.114D-01-0.141D+00 0.374D+00 0.756D+00 + Gap= 0.428 Goal= None Shift= 0.000 + RMSDP=1.42D-06 MaxDP=2.48D-05 DE=-4.30D-08 OVMax= 5.31D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.208044885677 Delta-E= -0.000000014412 Rises=F Damp=F + DIIS: error= 1.38D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.208044885677 IErMin= 5 ErrMin= 1.38D-06 + ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-10 BMatP= 1.33D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.401D-02-0.404D-01 0.446D-01 0.168D+00 0.823D+00 + Coeff: 0.401D-02-0.404D-01 0.446D-01 0.168D+00 0.823D+00 + Gap= 0.428 Goal= None Shift= 0.000 + RMSDP=3.88D-07 MaxDP=8.68D-06 DE=-1.44D-08 OVMax= 1.57D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.208044886313 Delta-E= -0.000000000636 Rises=F Damp=F + DIIS: error= 6.44D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.208044886313 IErMin= 6 ErrMin= 6.44D-07 + ErrMax= 6.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-11 BMatP= 3.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.451D-03 0.740D-02-0.351D-01-0.527D-01 0.244D+00 0.837D+00 + Coeff: -0.451D-03 0.740D-02-0.351D-01-0.527D-01 0.244D+00 0.837D+00 + Gap= 0.428 Goal= None Shift= 0.000 + RMSDP=1.90D-07 MaxDP=4.63D-06 DE=-6.36D-10 OVMax= 8.06D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.208044886444 Delta-E= -0.000000000132 Rises=F Damp=F + DIIS: error= 2.15D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.208044886444 IErMin= 7 ErrMin= 2.15D-07 + ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 6.97D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.753D-03 0.851D-02-0.191D-01-0.444D-01-0.404D-01 0.299D+00 + Coeff-Com: 0.797D+00 + Coeff: -0.753D-03 0.851D-02-0.191D-01-0.444D-01-0.404D-01 0.299D+00 + Coeff: 0.797D+00 + Gap= 0.428 Goal= None Shift= 0.000 + RMSDP=7.24D-08 MaxDP=1.84D-06 DE=-1.32D-10 OVMax= 3.28D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -167.208044886463 Delta-E= -0.000000000019 Rises=F Damp=F + DIIS: error= 3.54D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.208044886463 IErMin= 8 ErrMin= 3.54D-08 + ErrMax= 3.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-13 BMatP= 1.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.102D-04-0.135D-03 0.175D-02 0.176D-02-0.214D-01-0.551D-01 + Coeff-Com: 0.143D-01 0.106D+01 + Coeff: -0.102D-04-0.135D-03 0.175D-02 0.176D-02-0.214D-01-0.551D-01 + Coeff: 0.143D-01 0.106D+01 + Gap= 0.428 Goal= None Shift= 0.000 + RMSDP=2.25D-08 MaxDP=4.54D-07 DE=-1.89D-11 OVMax= 1.06D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.208044886465 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.07D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -167.208044886465 IErMin= 9 ErrMin= 1.07D-08 + ErrMax= 1.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-14 BMatP= 2.78D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.400D-04-0.474D-03 0.121D-02 0.266D-02 0.148D-02-0.218D-01 + Coeff-Com: -0.441D-01 0.832D-01 0.978D+00 + Coeff: 0.400D-04-0.474D-03 0.121D-02 0.266D-02 0.148D-02-0.218D-01 + Coeff: -0.441D-01 0.832D-01 0.978D+00 + Gap= 0.428 Goal= None Shift= 0.000 + RMSDP=4.82D-09 MaxDP=9.59D-08 DE=-1.25D-12 OVMax= 1.91D-07 + + SCF Done: E(RwB97XD) = -167.208044886 A.U. after 9 cycles + NFock= 9 Conv=0.48D-08 -V/T= 2.0043 + KE= 1.664842694703D+02 PE=-5.604790115798D+02 EE= 1.421903004585D+02 + Leave Link 502 at Wed Nov 27 13:36:22 2024, MaxMem= 24159191040 cpu: 36.4 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3687. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:36:22 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:36:22 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:36:23 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-6.27988797D-01-1.10160269D-01 4.31823777D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000186405 -0.000838389 -0.000253043 + 2 7 -0.000271582 0.000131839 -0.001394206 + 3 7 0.000513120 0.000238660 0.001217683 + 4 1 -0.000100824 0.000636320 0.000719910 + 5 1 0.000027063 0.000034725 0.000013088 + 6 1 -0.000079179 0.000029573 0.000039605 + 7 1 -0.000289547 -0.000222814 -0.000341396 + 8 1 0.000014544 -0.000009914 -0.000001641 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001394206 RMS 0.000493040 + Leave Link 716 at Wed Nov 27 13:36:23 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001040251 RMS 0.000317025 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 24 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .36886D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -7.54D-06 DEPred=-7.52D-06 R= 1.00D+00 + TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 1.4626D+00 8.2644D-02 + Trust test= 1.00D+00 RLast= 2.75D-02 DXMaxT set to 8.70D-01 + ITU= 1 1 0 + Eigenvalues --- 0.01426 0.02612 0.05186 0.13569 0.15079 + Eigenvalues --- 0.16702 0.20825 0.21691 0.34628 0.36196 + Eigenvalues --- 0.41195 0.43168 0.44239 0.45284 0.45856 + Eigenvalues --- 0.464481000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-1.50977194D-07. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 7.54D-06 SmlDif= 1.00D-05 + RMS Error= 0.1009319380D-03 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 1.04305 -0.04305 + Iteration 1 RMS(Cart)= 0.00050198 RMS(Int)= 0.00000077 + Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000066 + Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000017 + ITry= 1 IFail=0 DXMaxC= 1.78D-03 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.67966 0.00004 0.00006 0.00041 0.00047 2.68013 + R2 1.90772 0.00003 0.00002 0.00009 0.00010 1.90783 + R3 1.91446 0.00001 0.00001 0.00004 0.00005 1.91451 + R4 2.66169 0.00004 0.00001 -0.00002 0.00000 2.66168 + R5 1.90828 0.00002 0.00000 0.00004 0.00004 1.90832 + R6 1.92181 0.00000 0.00001 -0.00001 -0.00001 1.92181 + R7 1.91029 0.00000 0.00000 -0.00002 -0.00001 1.91028 + A1 1.90047 -0.00021 -0.00019 -0.00036 -0.00055 1.89992 + A2 1.96800 -0.00023 -0.00017 -0.00048 -0.00065 1.96735 + A3 1.90934 -0.00029 -0.00023 -0.00021 -0.00045 1.90890 + A4 1.97867 -0.00017 -0.00003 -0.00013 -0.00016 1.97852 + A5 1.93981 -0.00021 -0.00001 -0.00055 -0.00056 1.93925 + A6 1.86533 -0.00022 -0.00022 0.00046 0.00024 1.86557 + A7 1.93115 -0.00008 -0.00005 0.00012 0.00007 1.93122 + A8 1.87696 -0.00006 -0.00004 0.00018 0.00014 1.87710 + A9 1.87255 -0.00018 -0.00004 0.00015 0.00012 1.87266 + D1 -2.40283 -0.00104 0.00000 0.00000 0.00000 -2.40283 + D2 1.77882 -0.00048 0.00031 -0.00011 0.00020 1.77902 + D3 1.75779 -0.00038 0.00054 0.00084 0.00138 1.75917 + D4 -0.34374 0.00019 0.00085 0.00073 0.00158 -0.34216 + D5 -0.66895 0.00064 0.00000 0.00000 0.00000 -0.66894 + D6 1.37107 0.00034 -0.00010 0.00035 0.00026 1.37133 + D7 1.47431 0.00011 -0.00018 -0.00045 -0.00064 1.47367 + D8 -2.76886 -0.00019 -0.00028 -0.00010 -0.00038 -2.76924 + Item Value Threshold Converged? + Maximum Force 0.000078 0.000450 YES + RMS Force 0.000037 0.000300 YES + Maximum Displacement 0.001784 0.001800 YES + RMS Displacement 0.000502 0.001200 YES + Predicted change in Energy=-1.222414D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.418 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.0095 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0131 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4085 -DE/DX = 0.0 ! + ! R5 R(2,6) 1.0098 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.017 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0109 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 108.8889 -DE/DX = -0.0002 ! + ! A2 A(2,1,5) 112.7579 -DE/DX = -0.0002 ! + ! A3 A(4,1,5) 109.3973 -DE/DX = -0.0003 ! + ! A4 A(1,2,3) 113.3697 -DE/DX = -0.0002 ! + ! A5 A(1,2,6) 111.1431 -DE/DX = -0.0002 ! + ! A6 A(3,2,6) 106.8755 -DE/DX = -0.0002 ! + ! A7 A(2,3,7) 110.6467 -DE/DX = -0.0001 ! + ! A8 A(2,3,8) 107.5421 -DE/DX = -0.0001 ! + ! A9 A(7,3,8) 107.2891 -DE/DX = -0.0002 ! + ! D1 D(4,1,2,3) -137.6722 -DE/DX = -0.001 ! + ! D2 D(4,1,2,6) 101.9187 -DE/DX = -0.0005 ! + ! D3 D(5,1,2,3) 100.714 -DE/DX = -0.0004 ! + ! D4 D(5,1,2,6) -19.6951 -DE/DX = 0.0002 ! + ! D5 D(1,2,3,7) -38.3277 -DE/DX = 0.0006 ! + ! D6 D(1,2,3,8) 78.5566 -DE/DX = 0.0003 ! + ! D7 D(6,2,3,7) 84.4715 -DE/DX = 0.0001 ! + ! D8 D(6,2,3,8) -158.6441 -DE/DX = -0.0002 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02291550 RMS(Int)= 0.01873567 + Iteration 2 RMS(Cart)= 0.00073858 RMS(Int)= 0.01872179 + Iteration 3 RMS(Cart)= 0.00001192 RMS(Int)= 0.01872179 + Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.01872179 + Iteration 1 RMS(Cart)= 0.00997308 RMS(Int)= 0.00839766 + Iteration 2 RMS(Cart)= 0.00461935 RMS(Int)= 0.00936048 + Iteration 3 RMS(Cart)= 0.00224144 RMS(Int)= 0.01037376 + Iteration 4 RMS(Cart)= 0.00112077 RMS(Int)= 0.01095856 + Iteration 5 RMS(Cart)= 0.00056979 RMS(Int)= 0.01126682 + Iteration 6 RMS(Cart)= 0.00029212 RMS(Int)= 0.01142572 + Iteration 7 RMS(Cart)= 0.00015037 RMS(Int)= 0.01150716 + Iteration 8 RMS(Cart)= 0.00007755 RMS(Int)= 0.01154888 + Iteration 9 RMS(Cart)= 0.00004003 RMS(Int)= 0.01157026 + Iteration 10 RMS(Cart)= 0.00002067 RMS(Int)= 0.01158125 + Iteration 11 RMS(Cart)= 0.00001067 RMS(Int)= 0.01158689 + Iteration 12 RMS(Cart)= 0.00000551 RMS(Int)= 0.01158980 + Iteration 13 RMS(Cart)= 0.00000285 RMS(Int)= 0.01159129 + Iteration 14 RMS(Cart)= 0.00000147 RMS(Int)= 0.01159207 + Iteration 15 RMS(Cart)= 0.00000076 RMS(Int)= 0.01159246 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:36:23 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.218467 -0.131057 0.120232 + 2 7 0 0.083359 0.371663 -0.132821 + 3 7 0 1.052648 -0.625807 -0.355280 + 4 1 0 -1.892992 0.327804 -0.475166 + 5 1 0 -1.492514 -0.097633 1.095043 + 6 1 0 0.382392 0.971754 0.622362 + 7 1 0 0.894207 -1.419516 0.260536 + 8 1 0 0.930750 -0.959162 -1.301824 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.418279 0.000000 + 3 N 2.372520 1.408529 0.000000 + 4 H 1.009968 2.006262 3.098474 0.000000 + 5 H 1.013152 2.052137 2.976618 1.675391 0.000000 + 6 H 2.007755 1.009867 1.989278 2.607031 2.209591 + 7 H 2.478548 2.005125 1.017008 3.370884 2.853106 + 8 H 2.706868 1.963603 1.010906 3.211412 3.515596 + 6 7 8 + 6 H 0.000000 + 7 H 2.472053 0.000000 + 8 H 2.780581 1.629181 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 8.83D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.128585 -0.309934 0.000331 + 2 7 0 0.008023 0.529172 -0.124316 + 3 7 0 1.237349 -0.138112 0.041344 + 4 1 0 -1.748196 -0.179545 -0.786508 + 5 1 0 -1.616627 -0.216818 0.883293 + 6 1 0 -0.049405 1.299331 0.526368 + 7 1 0 1.165663 -0.839128 0.774655 + 8 1 0 1.431052 -0.631725 -0.819328 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.6382231 9.7928256 8.8846546 + Leave Link 202 at Wed Nov 27 13:36:23 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.4596879725 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0017946612 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.4578933113 Hartrees. + Leave Link 301 at Wed Nov 27 13:36:23 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.61D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:36:23 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:36:23 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999630 0.027104 0.002438 -0.000204 Ang= 3.12 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.270303560520 + Leave Link 401 at Wed Nov 27 13:36:23 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258053. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.205587765901 + DIIS: error= 2.77D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.205587765901 IErMin= 1 ErrMin= 2.77D-03 + ErrMax= 2.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 1.40D-03 + IDIUse=3 WtCom= 9.72D-01 WtEn= 2.77D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.831 Goal= None Shift= 0.000 + GapD= 0.831 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.78D-04 MaxDP=6.19D-03 OVMax= 1.21D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.207186693911 Delta-E= -0.001598928010 Rises=F Damp=F + DIIS: error= 4.24D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207186693911 IErMin= 2 ErrMin= 4.24D-04 + ErrMax= 4.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 1.40D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.24D-03 + Coeff-Com: -0.136D+00 0.114D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.135D+00 0.114D+01 + Gap= 0.423 Goal= None Shift= 0.000 + RMSDP=9.07D-05 MaxDP=2.29D-03 DE=-1.60D-03 OVMax= 3.93D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.207267429883 Delta-E= -0.000080735973 Rises=F Damp=F + DIIS: error= 1.30D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207267429883 IErMin= 3 ErrMin= 1.30D-04 + ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 3.43D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 + Coeff-Com: -0.127D-01 0.949D-02 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.127D-01 0.948D-02 0.100D+01 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=2.59D-05 MaxDP=5.30D-04 DE=-8.07D-05 OVMax= 8.38D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.207270620616 Delta-E= -0.000003190732 Rises=F Damp=F + DIIS: error= 7.88D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207270620616 IErMin= 4 ErrMin= 7.88D-05 + ErrMax= 7.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-07 BMatP= 1.99D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-01-0.138D+00 0.453D+00 0.674D+00 + Coeff: 0.113D-01-0.138D+00 0.453D+00 0.674D+00 + Gap= 0.423 Goal= None Shift= 0.000 + RMSDP=9.72D-06 MaxDP=1.61D-04 DE=-3.19D-06 OVMax= 3.43D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.207277650032 Delta-E= -0.000007029416 Rises=F Damp=F + DIIS: error= 1.35D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207277650032 IErMin= 1 ErrMin= 1.35D-05 + ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-08 BMatP= 7.49D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=9.72D-06 MaxDP=1.61D-04 DE=-7.03D-06 OVMax= 1.08D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -167.207277696937 Delta-E= -0.000000046906 Rises=F Damp=F + DIIS: error= 1.54D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207277696937 IErMin= 1 ErrMin= 1.35D-05 + ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 7.49D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.395D+00 0.605D+00 + Coeff: 0.395D+00 0.605D+00 + Gap= 0.423 Goal= None Shift= 0.000 + RMSDP=1.20D-06 MaxDP=2.09D-05 DE=-4.69D-08 OVMax= 4.39D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.207277725347 Delta-E= -0.000000028409 Rises=F Damp=F + DIIS: error= 4.73D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207277725347 IErMin= 3 ErrMin= 4.73D-06 + ErrMax= 4.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-09 BMatP= 3.83D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.341D-01 0.188D+00 0.846D+00 + Coeff: -0.341D-01 0.188D+00 0.846D+00 + Gap= 0.423 Goal= None Shift= 0.000 + RMSDP=7.37D-07 MaxDP=1.93D-05 DE=-2.84D-08 OVMax= 2.21D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.207277728941 Delta-E= -0.000000003594 Rises=F Damp=F + DIIS: error= 6.85D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207277728941 IErMin= 4 ErrMin= 6.85D-07 + ErrMax= 6.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-11 BMatP= 3.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.218D-01-0.907D-02 0.939D-01 0.937D+00 + Coeff: -0.218D-01-0.907D-02 0.939D-01 0.937D+00 + Gap= 0.423 Goal= None Shift= 0.000 + RMSDP=3.03D-07 MaxDP=8.25D-06 DE=-3.59D-09 OVMax= 9.58D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.207277729215 Delta-E= -0.000000000274 Rises=F Damp=F + DIIS: error= 3.04D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.207277729215 IErMin= 5 ErrMin= 3.04D-07 + ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 9.44D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.579D-02-0.254D-01-0.119D+00-0.111D-01 0.115D+01 + Coeff: 0.579D-02-0.254D-01-0.119D+00-0.111D-01 0.115D+01 + Gap= 0.423 Goal= None Shift= 0.000 + RMSDP=1.41D-07 MaxDP=4.17D-06 DE=-2.74D-10 OVMax= 4.78D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.207277729253 Delta-E= -0.000000000038 Rises=F Damp=F + DIIS: error= 3.60D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.207277729253 IErMin= 6 ErrMin= 3.60D-08 + ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 1.06D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D-02-0.389D-02-0.206D-01-0.168D-01 0.176D+00 0.864D+00 + Coeff: 0.132D-02-0.389D-02-0.206D-01-0.168D-01 0.176D+00 0.864D+00 + Gap= 0.423 Goal= None Shift= 0.000 + RMSDP=8.95D-09 MaxDP=2.27D-07 DE=-3.81D-11 OVMax= 3.23D-07 + + SCF Done: E(RwB97XD) = -167.207277729 A.U. after 10 cycles + NFock= 10 Conv=0.89D-08 -V/T= 2.0045 + KE= 1.664556713912D+02 PE=-5.601989824404D+02 EE= 1.420781400087D+02 + Leave Link 502 at Wed Nov 27 13:36:25 2024, MaxMem= 24159191040 cpu: 32.5 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:36:25 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:36:25 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:36:26 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-6.39818323D-01-1.17166380D-01 3.77803142D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003146739 -0.005021807 -0.002041161 + 2 7 -0.007401434 0.002247142 -0.003056721 + 3 7 -0.001101040 0.001611902 0.004693670 + 4 1 0.001145894 0.001844952 0.003642003 + 5 1 0.000328578 0.001751932 -0.002427314 + 6 1 0.003708452 -0.003074107 -0.000809169 + 7 1 -0.000049899 -0.000080037 0.000293250 + 8 1 0.000222710 0.000720022 -0.000294558 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007401434 RMS 0.002783581 + Leave Link 716 at Wed Nov 27 13:36:26 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005165514 RMS 0.002194786 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 25 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .17695D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.01405 0.02599 0.05152 0.13670 0.15044 + Eigenvalues --- 0.16616 0.20824 0.21693 0.34614 0.36130 + Eigenvalues --- 0.41178 0.43167 0.44238 0.45284 0.45856 + Eigenvalues --- 0.464451000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-6.12455240D-04 EMin= 1.40474666D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02434367 RMS(Int)= 0.00089019 + Iteration 2 RMS(Cart)= 0.00077116 RMS(Int)= 0.00033293 + Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00033293 + Iteration 1 RMS(Cart)= 0.00006284 RMS(Int)= 0.00004756 + Iteration 2 RMS(Cart)= 0.00002296 RMS(Int)= 0.00005279 + Iteration 3 RMS(Cart)= 0.00000839 RMS(Int)= 0.00005692 + Iteration 4 RMS(Cart)= 0.00000307 RMS(Int)= 0.00005866 + Iteration 5 RMS(Cart)= 0.00000112 RMS(Int)= 0.00005932 + Iteration 6 RMS(Cart)= 0.00000041 RMS(Int)= 0.00005957 + ITry= 1 IFail=0 DXMaxC= 7.92D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68016 -0.00388 0.00000 -0.00011 -0.00011 2.68004 + R2 1.90856 -0.00208 0.00000 -0.00122 -0.00122 1.90735 + R3 1.91458 -0.00237 0.00000 -0.00317 -0.00317 1.91141 + R4 2.66173 -0.00297 0.00000 -0.00073 -0.00073 2.66101 + R5 1.90837 -0.00133 0.00000 -0.00151 -0.00151 1.90686 + R6 1.92187 0.00025 0.00000 -0.00004 -0.00004 1.92182 + R7 1.91034 0.00001 0.00000 -0.00061 -0.00061 1.90973 + A1 1.92496 -0.00141 0.00000 -0.01794 -0.01855 1.90641 + A2 1.99134 -0.00152 0.00000 -0.01847 -0.01904 1.97230 + A3 1.95150 -0.00119 0.00000 -0.02745 -0.02851 1.92299 + A4 1.99196 -0.00148 0.00000 -0.01019 -0.01042 1.98153 + A5 1.92730 0.00318 0.00000 0.00902 0.00849 1.93579 + A6 1.91256 -0.00454 0.00000 -0.03544 -0.03563 1.87693 + A7 1.92819 0.00000 0.00000 0.00203 0.00198 1.93017 + A8 1.87384 -0.00039 0.00000 0.00530 0.00524 1.87908 + A9 1.86588 0.00050 0.00000 0.00976 0.00965 1.87553 + D1 -2.26321 -0.00517 0.00000 0.00000 0.00000 -2.26321 + D2 1.85635 -0.00054 0.00000 0.04759 0.04796 1.90431 + D3 1.80651 -0.00117 0.00000 0.06688 0.06629 1.87280 + D4 -0.35711 0.00346 0.00000 0.11447 0.11424 -0.24287 + D5 -0.66895 0.00031 0.00000 0.00000 0.00000 -0.66894 + D6 1.35970 0.00069 0.00000 0.01575 0.01565 1.37536 + D7 1.50258 -0.00015 0.00000 -0.02349 -0.02319 1.47939 + D8 -2.75196 0.00023 0.00000 -0.00773 -0.00754 -2.75950 + Item Value Threshold Converged? + Maximum Force 0.003882 0.000450 NO + RMS Force 0.001770 0.000300 NO + Maximum Displacement 0.079223 0.001800 NO + RMS Displacement 0.024227 0.001200 NO + Predicted change in Energy=-3.149578D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:36:26 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.219351 -0.149021 0.123931 + 2 7 0 0.073688 0.373095 -0.134505 + 3 7 0 1.046580 -0.619961 -0.358534 + 4 1 0 -1.889013 0.309448 -0.476147 + 5 1 0 -1.497093 -0.055710 1.092036 + 6 1 0 0.392390 0.942986 0.634829 + 7 1 0 0.896192 -1.413791 0.259105 + 8 1 0 0.935989 -0.948998 -1.307632 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.418219 0.000000 + 3 N 2.364106 1.408144 0.000000 + 4 H 1.009324 1.993230 3.081451 0.000000 + 5 H 1.011472 2.038536 2.982080 1.657149 0.000000 + 6 H 2.012760 1.009069 1.964061 2.615423 2.185538 + 7 H 2.468488 2.006091 1.016986 3.356712 2.875060 + 8 H 2.708288 1.966652 1.010585 3.202451 3.532175 + 6 7 8 + 6 H 0.000000 + 7 H 2.439135 0.000000 + 8 H 2.765548 1.634711 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.54D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.124324 -0.316529 0.008270 + 2 7 0 0.005372 0.528609 -0.136204 + 3 7 0 1.232738 -0.137701 0.043999 + 4 1 0 -1.734009 -0.195329 -0.786921 + 5 1 0 -1.633596 -0.152380 0.866625 + 6 1 0 -0.027370 1.289884 0.525316 + 7 1 0 1.161042 -0.823446 0.791577 + 8 1 0 1.437428 -0.639387 -0.809052 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.5827013 9.8433554 8.9285477 + Leave Link 202 at Wed Nov 27 13:36:26 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.5735689391 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0017848924 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.5717840468 Hartrees. + Leave Link 301 at Wed Nov 27 13:36:26 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.54D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:36:26 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:36:27 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999954 0.009531 0.000696 0.000411 Ang= 1.10 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.269838232893 + Leave Link 401 at Wed Nov 27 13:36:27 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258053. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.207073626493 + DIIS: error= 1.36D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207073626493 IErMin= 1 ErrMin= 1.36D-03 + ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-04 BMatP= 4.80D-04 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.829 Goal= None Shift= 0.000 + GapD= 0.829 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.88D-04 MaxDP=3.77D-03 OVMax= 7.79D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.207598885570 Delta-E= -0.000525259077 Rises=F Damp=F + DIIS: error= 2.35D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207598885570 IErMin= 2 ErrMin= 2.35D-04 + ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 4.80D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 + Coeff-Com: -0.127D+00 0.113D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.126D+00 0.113D+01 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=5.76D-05 MaxDP=1.39D-03 DE=-5.25D-04 OVMax= 2.51D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.207623884860 Delta-E= -0.000024999290 Rises=F Damp=F + DIIS: error= 7.90D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207623884860 IErMin= 3 ErrMin= 7.90D-05 + ErrMax= 7.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 1.16D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.348D-01 0.213D+00 0.822D+00 + Coeff: -0.348D-01 0.213D+00 0.822D+00 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=1.38D-05 MaxDP=2.73D-04 DE=-2.50D-05 OVMax= 6.21D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.207625231046 Delta-E= -0.000001346186 Rises=F Damp=F + DIIS: error= 4.73D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207625231046 IErMin= 4 ErrMin= 4.73D-05 + ErrMax= 4.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-07 BMatP= 1.27D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.855D-02-0.124D+00 0.371D+00 0.745D+00 + Coeff: 0.855D-02-0.124D+00 0.371D+00 0.745D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=7.94D-06 MaxDP=1.40D-04 DE=-1.35D-06 OVMax= 3.13D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.207638879975 Delta-E= -0.000013648929 Rises=F Damp=F + DIIS: error= 1.78D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207638879975 IErMin= 1 ErrMin= 1.78D-05 + ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-08 BMatP= 6.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=7.94D-06 MaxDP=1.40D-04 DE=-1.36D-05 OVMax= 1.00D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -167.207638925975 Delta-E= -0.000000046000 Rises=F Damp=F + DIIS: error= 6.16D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207638925975 IErMin= 2 ErrMin= 6.16D-06 + ErrMax= 6.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-09 BMatP= 6.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D+00 0.820D+00 + Coeff: 0.180D+00 0.820D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=1.02D-06 MaxDP=1.93D-05 DE=-4.60D-08 OVMax= 4.18D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.207638932276 Delta-E= -0.000000006301 Rises=F Damp=F + DIIS: error= 4.79D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207638932276 IErMin= 3 ErrMin= 4.79D-06 + ErrMax= 4.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-09 BMatP= 9.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.357D-01 0.390D+00 0.646D+00 + Coeff: -0.357D-01 0.390D+00 0.646D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=4.63D-07 MaxDP=9.94D-06 DE=-6.30D-09 OVMax= 2.20D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.207638935889 Delta-E= -0.000000003613 Rises=F Damp=F + DIIS: error= 7.97D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207638935889 IErMin= 4 ErrMin= 7.97D-07 + ErrMax= 7.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 4.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D-01 0.242D-01 0.115D+00 0.879D+00 + Coeff: -0.180D-01 0.242D-01 0.115D+00 0.879D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=2.41D-07 MaxDP=5.74D-06 DE=-3.61D-09 OVMax= 1.12D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.207638936149 Delta-E= -0.000000000259 Rises=F Damp=F + DIIS: error= 2.48D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.207638936149 IErMin= 5 ErrMin= 2.48D-07 + ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 1.01D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.654D-02-0.647D-01-0.113D+00-0.492D-01 0.122D+01 + Coeff: 0.654D-02-0.647D-01-0.113D+00-0.492D-01 0.122D+01 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=1.70D-07 MaxDP=4.12D-06 DE=-2.59D-10 OVMax= 8.29D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.207638936202 Delta-E= -0.000000000054 Rises=F Damp=F + DIIS: error= 4.59D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.207638936202 IErMin= 6 ErrMin= 4.59D-08 + ErrMax= 4.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-13 BMatP= 1.03D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D-02-0.907D-02-0.173D-01-0.278D-01 0.151D+00 0.902D+00 + Coeff: 0.126D-02-0.907D-02-0.173D-01-0.278D-01 0.151D+00 0.902D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=1.48D-08 MaxDP=2.66D-07 DE=-5.35D-11 OVMax= 7.68D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -167.207638936204 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.89D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.207638936204 IErMin= 7 ErrMin= 2.89D-08 + ErrMax= 2.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-14 BMatP= 3.07D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.370D-03 0.500D-02 0.826D-02-0.375D-02-0.103D+00 0.355D+00 + Coeff-Com: 0.738D+00 + Coeff: -0.370D-03 0.500D-02 0.826D-02-0.375D-02-0.103D+00 0.355D+00 + Coeff: 0.738D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=5.09D-09 MaxDP=7.92D-08 DE=-1.71D-12 OVMax= 2.44D-07 + + SCF Done: E(RwB97XD) = -167.207638936 A.U. after 11 cycles + NFock= 11 Conv=0.51D-08 -V/T= 2.0044 + KE= 1.664820276816D+02 PE=-5.604393696823D+02 EE= 1.421779190177D+02 + Leave Link 502 at Wed Nov 27 13:36:29 2024, MaxMem= 24159191040 cpu: 35.9 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:36:29 2024, MaxMem= 24159191040 cpu: 3.0 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:36:29 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:36:30 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-6.38758244D-01-8.94203798D-02 3.73778129D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000916338 -0.002803886 -0.001061127 + 2 7 -0.001358328 0.000744974 -0.003189001 + 3 7 0.000883622 0.000630732 0.002929136 + 4 1 -0.000236342 0.001716895 0.001897903 + 5 1 -0.000107327 0.000413671 -0.000098426 + 6 1 0.000442779 -0.000472592 0.000035895 + 7 1 -0.000464259 -0.000302100 -0.000499531 + 8 1 -0.000076482 0.000072307 -0.000014848 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003189001 RMS 0.001290057 + Leave Link 716 at Wed Nov 27 13:36:30 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002860858 RMS 0.000823062 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 25 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .20297D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -3.61D-04 DEPred=-3.15D-04 R= 1.15D+00 + TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.4626D+00 4.6178D-01 + Trust test= 1.15D+00 RLast= 1.54D-01 DXMaxT set to 8.70D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.01228 0.02598 0.05185 0.13497 0.15068 + Eigenvalues --- 0.16706 0.20804 0.21696 0.34648 0.36191 + Eigenvalues --- 0.41092 0.43162 0.44147 0.45360 0.45844 + Eigenvalues --- 0.464581000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-5.67832459D-06 EMin= 1.22790727D-02 + Quartic linear search produced a step of 0.19420. + Iteration 1 RMS(Cart)= 0.00661438 RMS(Int)= 0.00011091 + Iteration 2 RMS(Cart)= 0.00005890 RMS(Int)= 0.00008957 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008957 + Iteration 1 RMS(Cart)= 0.00001771 RMS(Int)= 0.00001354 + Iteration 2 RMS(Cart)= 0.00000656 RMS(Int)= 0.00001504 + Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00001624 + Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00001676 + ITry= 1 IFail=0 DXMaxC= 2.19D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68004 -0.00014 -0.00002 0.00287 0.00284 2.68289 + R2 1.90735 -0.00019 -0.00024 0.00050 0.00026 1.90761 + R3 1.91141 -0.00003 -0.00062 0.00103 0.00041 1.91181 + R4 2.66101 -0.00043 -0.00014 0.00043 0.00029 2.66129 + R5 1.90686 -0.00010 -0.00029 0.00029 0.00000 1.90686 + R6 1.92182 0.00000 -0.00001 0.00007 0.00006 1.92188 + R7 1.90973 0.00000 -0.00012 0.00014 0.00002 1.90975 + A1 1.90641 -0.00053 -0.00360 -0.00148 -0.00524 1.90117 + A2 1.97230 -0.00062 -0.00370 -0.00180 -0.00565 1.96665 + A3 1.92299 -0.00091 -0.00554 -0.00299 -0.00882 1.91416 + A4 1.98153 -0.00042 -0.00202 -0.00059 -0.00268 1.97885 + A5 1.93579 0.00012 0.00165 -0.00240 -0.00089 1.93491 + A6 1.87693 -0.00123 -0.00692 -0.00043 -0.00741 1.86951 + A7 1.93017 -0.00015 0.00038 -0.00084 -0.00046 1.92970 + A8 1.87908 -0.00030 0.00102 -0.00161 -0.00060 1.87848 + A9 1.87553 -0.00020 0.00187 -0.00167 0.00018 1.87571 + D1 -2.26321 -0.00286 0.00000 0.00000 0.00000 -2.26321 + D2 1.90431 -0.00105 0.00931 0.00276 0.01216 1.91647 + D3 1.87280 -0.00088 0.01287 0.00619 0.01890 1.89170 + D4 -0.24287 0.00094 0.02219 0.00895 0.03106 -0.21181 + D5 -0.66894 0.00109 0.00000 0.00000 0.00000 -0.66894 + D6 1.37536 0.00059 0.00304 -0.00341 -0.00039 1.37496 + D7 1.47939 0.00008 -0.00450 -0.00377 -0.00820 1.47119 + D8 -2.75950 -0.00042 -0.00146 -0.00718 -0.00859 -2.76809 + Item Value Threshold Converged? + Maximum Force 0.000504 0.000450 NO + RMS Force 0.000203 0.000300 YES + Maximum Displacement 0.021914 0.001800 NO + RMS Displacement 0.006606 0.001200 NO + Predicted change in Energy=-1.401256D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:36:30 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.219488 -0.154226 0.124789 + 2 7 0 0.072551 0.373742 -0.135021 + 3 7 0 1.046706 -0.618105 -0.359880 + 4 1 0 -1.887795 0.304715 -0.476668 + 5 1 0 -1.498868 -0.044114 1.090882 + 6 1 0 0.393701 0.935237 0.639451 + 7 1 0 0.897697 -1.411821 0.258291 + 8 1 0 0.934879 -0.947381 -1.308762 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.419723 0.000000 + 3 N 2.363413 1.408297 0.000000 + 4 H 1.009461 1.991091 3.078398 0.000000 + 5 H 1.011688 2.036369 2.985653 1.652319 0.000000 + 6 H 2.013500 1.009069 1.959067 2.616965 2.178241 + 7 H 2.466138 2.005940 1.017018 3.353450 2.882248 + 8 H 2.706559 1.966378 1.010597 3.198065 3.535153 + 6 7 8 + 6 H 0.000000 + 7 H 2.430632 0.000000 + 8 H 2.762726 1.634852 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 8.63D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.123829 -0.318478 0.010860 + 2 7 0 0.005416 0.528682 -0.139926 + 3 7 0 1.232398 -0.137452 0.044685 + 4 1 0 -1.730880 -0.200079 -0.786939 + 5 1 0 -1.639346 -0.133654 0.861505 + 6 1 0 -0.023397 1.287571 0.524512 + 7 1 0 1.159690 -0.818170 0.796790 + 8 1 0 1.436041 -0.644932 -0.805197 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.5305608 9.8475250 8.9310531 + Leave Link 202 at Wed Nov 27 13:36:30 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.5667897162 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0017817322 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.5650079839 Hartrees. + Leave Link 301 at Wed Nov 27 13:36:30 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.53D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:36:30 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:36:30 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999995 0.003142 0.000171 0.000197 Ang= 0.36 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.269973529633 + Leave Link 401 at Wed Nov 27 13:36:30 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258053. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.207593792628 + DIIS: error= 3.61D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207593792628 IErMin= 1 ErrMin= 3.61D-04 + ErrMax= 3.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-05 BMatP= 3.77D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.828 Goal= None Shift= 0.000 + RMSDP=5.27D-05 MaxDP=1.08D-03 OVMax= 2.36D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.207636052072 Delta-E= -0.000042259444 Rises=F Damp=F + DIIS: error= 7.69D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207636052072 IErMin= 2 ErrMin= 7.69D-05 + ErrMax= 7.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-07 BMatP= 3.77D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.131D+00 0.113D+01 + Coeff: -0.131D+00 0.113D+01 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=1.68D-05 MaxDP=4.01D-04 DE=-4.23D-05 OVMax= 7.83D-04 + + Cycle 3 Pass 0 IDiag 1: + E= -167.207638160743 Delta-E= -0.000002108671 Rises=F Damp=F + DIIS: error= 2.39D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207638160743 IErMin= 3 ErrMin= 2.39D-05 + ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-08 BMatP= 9.40D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.318D-01 0.180D+00 0.852D+00 + Coeff: -0.318D-01 0.180D+00 0.852D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=4.17D-06 MaxDP=7.63D-05 DE=-2.11D-06 OVMax= 1.87D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -167.207652672151 Delta-E= -0.000014511408 Rises=F Damp=F + DIIS: error= 1.86D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207652672151 IErMin= 1 ErrMin= 1.86D-05 + ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-08 BMatP= 8.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=4.17D-06 MaxDP=7.63D-05 DE=-1.45D-05 OVMax= 9.92D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.207652715316 Delta-E= -0.000000043165 Rises=F Damp=F + DIIS: error= 1.65D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207652715316 IErMin= 2 ErrMin= 1.65D-05 + ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 8.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.350D+00 0.650D+00 + Coeff: 0.350D+00 0.650D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=1.07D-06 MaxDP=2.83D-05 DE=-4.32D-08 OVMax= 4.28D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.207652738225 Delta-E= -0.000000022908 Rises=F Damp=F + DIIS: error= 5.35D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207652738225 IErMin= 3 ErrMin= 5.35D-06 + ErrMax= 5.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-09 BMatP= 3.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.454D-01 0.223D+00 0.822D+00 + Coeff: -0.454D-01 0.223D+00 0.822D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=5.50D-07 MaxDP=1.05D-05 DE=-2.29D-08 OVMax= 2.44D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.207652741678 Delta-E= -0.000000003453 Rises=F Damp=F + DIIS: error= 6.46D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207652741678 IErMin= 4 ErrMin= 6.46D-07 + ErrMax= 6.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 3.81D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.222D-01 0.528D-01 0.245D+00 0.724D+00 + Coeff: -0.222D-01 0.528D-01 0.245D+00 0.724D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=1.68D-07 MaxDP=3.70D-06 DE=-3.45D-09 OVMax= 7.85D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -167.207652741877 Delta-E= -0.000000000200 Rises=F Damp=F + DIIS: error= 3.11D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.207652741877 IErMin= 5 ErrMin= 3.11D-07 + ErrMax= 3.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 1.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.778D-02-0.533D-01-0.188D+00 0.183D+00 0.105D+01 + Coeff: 0.778D-02-0.533D-01-0.188D+00 0.183D+00 0.105D+01 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=1.66D-07 MaxDP=3.86D-06 DE=-2.00D-10 OVMax= 8.10D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.207652741950 Delta-E= -0.000000000073 Rises=F Damp=F + DIIS: error= 5.77D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.207652741950 IErMin= 6 ErrMin= 5.77D-08 + ErrMax= 5.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-13 BMatP= 2.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.165D-02-0.697D-02-0.279D-01-0.115D-01 0.108D+00 0.936D+00 + Coeff: 0.165D-02-0.697D-02-0.279D-01-0.115D-01 0.108D+00 0.936D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=2.31D-08 MaxDP=5.12D-07 DE=-7.29D-11 OVMax= 1.17D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.207652741950 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.73D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -167.207652741950 IErMin= 7 ErrMin= 1.73D-08 + ErrMax= 1.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-14 BMatP= 5.07D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.570D-03 0.421D-02 0.143D-01-0.187D-01-0.884D-01 0.745D-01 + Coeff-Com: 0.101D+01 + Coeff: -0.570D-03 0.421D-02 0.143D-01-0.187D-01-0.884D-01 0.745D-01 + Coeff: 0.101D+01 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=8.32D-09 MaxDP=1.47D-07 DE= 8.53D-14 OVMax= 4.25D-07 + + SCF Done: E(RwB97XD) = -167.207652742 A.U. after 10 cycles + NFock= 10 Conv=0.83D-08 -V/T= 2.0043 + KE= 1.664846562870D+02 PE=-5.604253243471D+02 EE= 1.421680073342D+02 + Leave Link 502 at Wed Nov 27 13:36:33 2024, MaxMem= 24159191040 cpu: 34.5 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:36:33 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:36:33 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:36:34 2024, MaxMem= 24159191040 cpu: 15.4 + (Enter /usr/local/g09/l716.exe) + Dipole =-6.39937500D-01-8.25034976D-02 3.73043224D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000624607 -0.002012273 -0.000628728 + 2 7 -0.000604481 0.000420657 -0.002868964 + 3 7 0.000953177 0.000358906 0.002444702 + 4 1 -0.000368814 0.001543446 0.001482008 + 5 1 -0.000004810 0.000044076 0.000052289 + 6 1 -0.000117514 0.000026092 0.000080929 + 7 1 -0.000494938 -0.000360710 -0.000561547 + 8 1 0.000012773 -0.000020195 -0.000000689 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002868964 RMS 0.001041898 + Leave Link 716 at Wed Nov 27 13:36:34 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002303694 RMS 0.000669826 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 25 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .54411D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -1.38D-05 DEPred=-1.40D-05 R= 9.85D-01 + TightC=F SS= 1.41D+00 RLast= 4.27D-02 DXNew= 1.4626D+00 1.2800D-01 + Trust test= 9.85D-01 RLast= 4.27D-02 DXMaxT set to 8.70D-01 + ITU= 1 1 0 + Eigenvalues --- 0.01169 0.02611 0.05198 0.14133 0.15100 + Eigenvalues --- 0.16727 0.20863 0.21703 0.34788 0.36340 + Eigenvalues --- 0.41059 0.43170 0.44190 0.45399 0.45874 + Eigenvalues --- 0.469011000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-4.93847351D-07. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 1.38D-05 SmlDif= 1.00D-05 + RMS Error= 0.1492613838D-03 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 1.05227 -0.05227 + Iteration 1 RMS(Cart)= 0.00073929 RMS(Int)= 0.00000176 + Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000151 + Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000047 + ITry= 1 IFail=0 DXMaxC= 2.48D-03 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68289 0.00010 0.00015 0.00062 0.00077 2.68366 + R2 1.90761 0.00006 0.00001 0.00017 0.00018 1.90779 + R3 1.91181 0.00006 0.00002 0.00013 0.00015 1.91197 + R4 2.66129 0.00004 0.00002 0.00001 0.00002 2.66132 + R5 1.90686 0.00004 0.00000 0.00008 0.00008 1.90695 + R6 1.92188 0.00001 0.00000 0.00002 0.00002 1.92191 + R7 1.90975 0.00001 0.00000 -0.00001 -0.00001 1.90975 + A1 1.90117 -0.00036 -0.00027 -0.00017 -0.00045 1.90072 + A2 1.96665 -0.00042 -0.00030 -0.00048 -0.00078 1.96587 + A3 1.91416 -0.00070 -0.00046 -0.00043 -0.00089 1.91327 + A4 1.97885 -0.00040 -0.00014 -0.00039 -0.00053 1.97832 + A5 1.93491 -0.00031 -0.00005 -0.00099 -0.00104 1.93386 + A6 1.86951 -0.00057 -0.00039 0.00049 0.00010 1.86961 + A7 1.92970 -0.00014 -0.00002 0.00000 -0.00003 1.92968 + A8 1.87848 -0.00010 -0.00003 0.00015 0.00012 1.87860 + A9 1.87571 -0.00030 0.00001 0.00005 0.00006 1.87577 + D1 -2.26321 -0.00230 0.00000 0.00000 0.00000 -2.26321 + D2 1.91647 -0.00106 0.00064 0.00035 0.00099 1.91746 + D3 1.89170 -0.00087 0.00099 0.00098 0.00197 1.89366 + D4 -0.21181 0.00037 0.00162 0.00134 0.00296 -0.20885 + D5 -0.66894 0.00115 0.00000 0.00000 0.00000 -0.66894 + D6 1.37496 0.00065 -0.00002 0.00014 0.00012 1.37508 + D7 1.47119 0.00009 -0.00043 -0.00116 -0.00158 1.46961 + D8 -2.76809 -0.00041 -0.00045 -0.00101 -0.00146 -2.76955 + Item Value Threshold Converged? + Maximum Force 0.000121 0.000450 YES + RMS Force 0.000054 0.000300 YES + Maximum Displacement 0.002482 0.001800 NO + RMS Displacement 0.000739 0.001200 YES + Predicted change in Energy=-2.675875D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:36:34 2024, MaxMem= 24159191040 cpu: 0.7 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.219433 -0.154752 0.124878 + 2 7 0 0.072718 0.373917 -0.135182 + 3 7 0 1.046750 -0.618050 -0.360122 + 4 1 0 -1.887754 0.304222 -0.476703 + 5 1 0 -1.498801 -0.042800 1.090847 + 6 1 0 0.393254 0.934591 0.640197 + 7 1 0 0.897740 -1.411702 0.258149 + 8 1 0 0.934910 -0.947380 -1.308981 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.420132 0.000000 + 3 N 2.363357 1.408309 0.000000 + 4 H 1.009559 1.991217 3.078229 0.000000 + 5 H 1.011769 2.036289 2.985977 1.651945 0.000000 + 6 H 2.013202 1.009114 1.959181 2.616836 2.176753 + 7 H 2.465787 2.005943 1.017029 3.353115 2.882826 + 8 H 2.706548 1.966470 1.010594 3.197910 3.535589 + 6 7 8 + 6 H 0.000000 + 7 H 2.430135 0.000000 + 8 H 2.763060 1.634892 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 8.49D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.123783 -0.318770 0.011097 + 2 7 0 0.005545 0.528848 -0.140347 + 3 7 0 1.232368 -0.137460 0.044791 + 4 1 0 -1.730671 -0.200760 -0.787007 + 5 1 0 -1.639885 -0.131716 0.860996 + 6 1 0 -0.023886 1.287315 0.524613 + 7 1 0 1.159419 -0.817670 0.797347 + 8 1 0 1.436114 -0.645489 -0.804735 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.5108584 9.8476855 8.9306225 + Leave Link 202 at Wed Nov 27 13:36:34 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.5611891715 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0017812859 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.5594078856 Hartrees. + Leave Link 301 at Wed Nov 27 13:36:34 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.53D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:36:34 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:36:34 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000315 0.000041 -0.000001 Ang= 0.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:36:34 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258053. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.207652376591 + DIIS: error= 4.18D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207652376591 IErMin= 1 ErrMin= 4.18D-05 + ErrMax= 4.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-07 BMatP= 5.66D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.828 Goal= None Shift= 0.000 + RMSDP=6.50D-06 MaxDP=1.19D-04 OVMax= 3.07D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -167.207653032811 Delta-E= -0.000000656219 Rises=F Damp=F + DIIS: error= 1.06D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207653032811 IErMin= 2 ErrMin= 1.06D-05 + ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-08 BMatP= 5.66D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D+00 0.111D+01 + Coeff: -0.109D+00 0.111D+01 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=2.15D-06 MaxDP=4.45D-05 DE=-6.56D-07 OVMax= 1.07D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -167.207653066494 Delta-E= -0.000000033684 Rises=F Damp=F + DIIS: error= 5.60D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207653066494 IErMin= 3 ErrMin= 5.60D-06 + ErrMax= 5.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-09 BMatP= 1.88D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.666D-01 0.450D+00 0.617D+00 + Coeff: -0.666D-01 0.450D+00 0.617D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=5.70D-07 MaxDP=1.26D-05 DE=-3.37D-08 OVMax= 2.56D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -167.207653072771 Delta-E= -0.000000006276 Rises=F Damp=F + DIIS: error= 1.60D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207653072771 IErMin= 4 ErrMin= 1.60D-06 + ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-10 BMatP= 7.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D-01-0.139D+00 0.105D+00 0.102D+01 + Coeff: 0.108D-01-0.139D+00 0.105D+00 0.102D+01 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=4.34D-07 MaxDP=6.92D-06 DE=-6.28D-09 OVMax= 2.04D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.207653073618 Delta-E= -0.000000000847 Rises=F Damp=F + DIIS: error= 4.25D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.207653073618 IErMin= 5 ErrMin= 4.25D-07 + ErrMax= 4.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-11 BMatP= 4.97D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.642D-02-0.685D-01 0.146D-01 0.376D+00 0.672D+00 + Coeff: 0.642D-02-0.685D-01 0.146D-01 0.376D+00 0.672D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=8.50D-08 MaxDP=1.73D-06 DE=-8.47D-10 OVMax= 3.84D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -167.207653073670 Delta-E= -0.000000000052 Rises=F Damp=F + DIIS: error= 1.14D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.207653073670 IErMin= 6 ErrMin= 1.14D-07 + ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-12 BMatP= 4.00D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.700D-03 0.114D-01-0.168D-01-0.115D+00 0.132D+00 0.989D+00 + Coeff: -0.700D-03 0.114D-01-0.168D-01-0.115D+00 0.132D+00 0.989D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=6.42D-08 MaxDP=1.49D-06 DE=-5.24D-11 OVMax= 3.06D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.207653073681 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 3.60D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.207653073681 IErMin= 7 ErrMin= 3.60D-08 + ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-13 BMatP= 3.98D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.688D-03 0.786D-02-0.313D-02-0.522D-01-0.397D-01 0.147D+00 + Coeff-Com: 0.941D+00 + Coeff: -0.688D-03 0.786D-02-0.313D-02-0.522D-01-0.397D-01 0.147D+00 + Coeff: 0.941D+00 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=1.72D-08 MaxDP=4.14D-07 DE=-1.13D-11 OVMax= 8.59D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -167.207653073682 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.82D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.207653073682 IErMin= 8 ErrMin= 6.82D-09 + ErrMax= 6.82D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-14 BMatP= 2.50D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.487D-05-0.323D-03 0.113D-02 0.469D-02-0.947D-02-0.586D-01 + Coeff-Com: 0.179D-01 0.104D+01 + Coeff: 0.487D-05-0.323D-03 0.113D-02 0.469D-02-0.947D-02-0.586D-01 + Coeff: 0.179D-01 0.104D+01 + Gap= 0.421 Goal= None Shift= 0.000 + RMSDP=4.53D-09 MaxDP=7.89D-08 DE=-6.82D-13 OVMax= 2.19D-07 + + SCF Done: E(RwB97XD) = -167.207653074 A.U. after 8 cycles + NFock= 8 Conv=0.45D-08 -V/T= 2.0043 + KE= 1.664841361464D+02 PE=-5.604136055070D+02 EE= 1.421624084014D+02 + Leave Link 502 at Wed Nov 27 13:36:36 2024, MaxMem= 24159191040 cpu: 33.5 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:36:36 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:36:36 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:36:37 2024, MaxMem= 24159191040 cpu: 15.4 + (Enter /usr/local/g09/l716.exe) + Dipole =-6.39975700D-01-8.18461796D-02 3.72964514D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000610244 -0.001892923 -0.000616954 + 2 7 -0.000728481 0.000338125 -0.002801194 + 3 7 0.000981915 0.000390000 0.002477121 + 4 1 -0.000323987 0.001501986 0.001478463 + 5 1 0.000008439 0.000007983 0.000013770 + 6 1 -0.000051197 0.000014798 0.000023776 + 7 1 -0.000497839 -0.000355155 -0.000576239 + 8 1 0.000000905 -0.000004814 0.000001256 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002801194 RMS 0.001027473 + Leave Link 716 at Wed Nov 27 13:36:37 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002278986 RMS 0.000660293 + Search for a local minimum. + Step number 4 out of a maximum of 34 on scan point 25 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .19823D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -3.32D-07 DEPred=-2.68D-07 R= 1.24D+00 + Trust test= 1.24D+00 RLast= 4.68D-03 DXMaxT set to 8.70D-01 + ITU= 0 1 1 0 + Eigenvalues --- 0.01143 0.02628 0.05196 0.11525 0.15075 + Eigenvalues --- 0.16562 0.20663 0.21264 0.34273 0.36104 + Eigenvalues --- 0.41093 0.43171 0.44155 0.45346 0.45830 + Eigenvalues --- 0.463241000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 + RFO step: Lambda=-3.54058783D-07. + NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 1.38D-05 SmlDif= 1.00D-05 + RMS Error= 0.5955579670D-04 NUsed= 3 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 1.47711 -0.50243 0.02531 + Iteration 1 RMS(Cart)= 0.00022866 RMS(Int)= 0.00000082 + Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000081 + Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 + ITry= 1 IFail=0 DXMaxC= 6.22D-04 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68366 0.00004 0.00030 0.00002 0.00032 2.68398 + R2 1.90779 0.00002 0.00008 -0.00003 0.00005 1.90784 + R3 1.91197 0.00001 0.00006 -0.00002 0.00004 1.91201 + R4 2.66132 0.00001 0.00000 -0.00003 -0.00003 2.66129 + R5 1.90695 0.00001 0.00004 -0.00002 0.00002 1.90697 + R6 1.92191 0.00000 0.00001 -0.00001 0.00000 1.92191 + R7 1.90975 0.00000 0.00000 0.00000 0.00000 1.90974 + A1 1.90072 -0.00037 -0.00008 -0.00002 -0.00010 1.90062 + A2 1.96587 -0.00038 -0.00023 -0.00008 -0.00030 1.96557 + A3 1.91327 -0.00068 -0.00020 0.00004 -0.00016 1.91311 + A4 1.97832 -0.00035 -0.00018 0.00000 -0.00018 1.97814 + A5 1.93386 -0.00025 -0.00047 -0.00001 -0.00049 1.93338 + A6 1.86961 -0.00064 0.00024 0.00004 0.00028 1.86989 + A7 1.92968 -0.00014 0.00000 -0.00003 -0.00003 1.92965 + A8 1.87860 -0.00014 0.00007 -0.00008 -0.00001 1.87859 + A9 1.87577 -0.00030 0.00002 -0.00003 -0.00001 1.87576 + D1 -2.26321 -0.00228 0.00000 0.00000 0.00000 -2.26321 + D2 1.91746 -0.00103 0.00017 -0.00004 0.00012 1.91759 + D3 1.89366 -0.00089 0.00046 0.00001 0.00047 1.89413 + D4 -0.20885 0.00036 0.00062 -0.00004 0.00059 -0.20826 + D5 -0.66894 0.00113 0.00000 0.00000 0.00000 -0.66894 + D6 1.37508 0.00062 0.00007 -0.00010 -0.00003 1.37506 + D7 1.46961 0.00014 -0.00055 0.00001 -0.00054 1.46907 + D8 -2.76955 -0.00038 -0.00048 -0.00008 -0.00056 -2.77012 + Item Value Threshold Converged? + Maximum Force 0.000049 0.000450 YES + RMS Force 0.000020 0.000300 YES + Maximum Displacement 0.000622 0.001800 YES + RMS Displacement 0.000229 0.001200 YES + Predicted change in Energy=-4.430564D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4201 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.0096 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0118 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4083 -DE/DX = 0.0 ! + ! R5 R(2,6) 1.0091 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.017 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0106 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 108.9032 -DE/DX = -0.0004 ! + ! A2 A(2,1,5) 112.6361 -DE/DX = -0.0004 ! + ! A3 A(4,1,5) 109.6223 -DE/DX = -0.0007 ! + ! A4 A(1,2,3) 113.3495 -DE/DX = -0.0003 ! + ! A5 A(1,2,6) 110.8023 -DE/DX = -0.0002 ! + ! A6 A(3,2,6) 107.121 -DE/DX = -0.0006 ! + ! A7 A(2,3,7) 110.5625 -DE/DX = -0.0001 ! + ! A8 A(2,3,8) 107.6357 -DE/DX = -0.0001 ! + ! A9 A(7,3,8) 107.4735 -DE/DX = -0.0003 ! + ! D1 D(4,1,2,3) -129.6722 -DE/DX = -0.0023 ! + ! D2 D(4,1,2,6) 109.8626 -DE/DX = -0.001 ! + ! D3 D(5,1,2,3) 108.4989 -DE/DX = -0.0009 ! + ! D4 D(5,1,2,6) -11.9663 -DE/DX = 0.0004 ! + ! D5 D(1,2,3,7) -38.3277 -DE/DX = 0.0011 ! + ! D6 D(1,2,3,8) 78.7866 -DE/DX = 0.0006 ! + ! D7 D(6,2,3,7) 84.2022 -DE/DX = 0.0001 ! + ! D8 D(6,2,3,8) -158.6836 -DE/DX = -0.0004 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02269149 RMS(Int)= 0.01874133 + Iteration 2 RMS(Cart)= 0.00072141 RMS(Int)= 0.01872760 + Iteration 3 RMS(Cart)= 0.00001195 RMS(Int)= 0.01872760 + Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.01872760 + Iteration 1 RMS(Cart)= 0.00995109 RMS(Int)= 0.00840339 + Iteration 2 RMS(Cart)= 0.00463901 RMS(Int)= 0.00936697 + Iteration 3 RMS(Cart)= 0.00226041 RMS(Int)= 0.01038103 + Iteration 4 RMS(Cart)= 0.00113266 RMS(Int)= 0.01096606 + Iteration 5 RMS(Cart)= 0.00057628 RMS(Int)= 0.01127425 + Iteration 6 RMS(Cart)= 0.00029545 RMS(Int)= 0.01143301 + Iteration 7 RMS(Cart)= 0.00015203 RMS(Int)= 0.01151431 + Iteration 8 RMS(Cart)= 0.00007835 RMS(Int)= 0.01155592 + Iteration 9 RMS(Cart)= 0.00004041 RMS(Int)= 0.01157724 + Iteration 10 RMS(Cart)= 0.00002085 RMS(Int)= 0.01158817 + Iteration 11 RMS(Cart)= 0.00001076 RMS(Int)= 0.01159379 + Iteration 12 RMS(Cart)= 0.00000555 RMS(Int)= 0.01159668 + Iteration 13 RMS(Cart)= 0.00000286 RMS(Int)= 0.01159817 + Iteration 14 RMS(Cart)= 0.00000148 RMS(Int)= 0.01159893 + Iteration 15 RMS(Cart)= 0.00000076 RMS(Int)= 0.01159933 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:36:37 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.213318 -0.133065 0.149156 + 2 7 0 0.088968 0.371418 -0.109405 + 3 7 0 1.050631 -0.624621 -0.367238 + 4 1 0 -1.874234 0.244978 -0.514408 + 5 1 0 -1.520846 -0.007846 1.104949 + 6 1 0 0.394375 0.952044 0.657402 + 7 1 0 0.895264 -1.430934 0.232877 + 8 1 0 0.918541 -0.933929 -1.320252 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.420319 0.000000 + 3 N 2.373553 1.408321 0.000000 + 4 H 1.009972 2.008526 3.054946 0.000000 + 5 H 1.011827 2.051828 3.026590 1.676639 0.000000 + 6 H 2.005106 1.009154 1.991590 2.649465 2.188552 + 7 H 2.477416 2.003932 1.017063 3.322233 2.936542 + 8 H 2.710234 1.964249 1.010621 3.136686 3.562281 + 6 7 8 + 6 H 0.000000 + 7 H 2.471779 0.000000 + 8 H 2.782581 1.630879 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 9.21D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.129572 -0.307281 0.028776 + 2 7 0 0.009450 0.520940 -0.155567 + 3 7 0 1.237701 -0.136236 0.051531 + 4 1 0 -1.685495 -0.332126 -0.814061 + 5 1 0 -1.683086 -0.070701 0.842070 + 6 1 0 -0.050609 1.331246 0.442922 + 7 1 0 1.165068 -0.785665 0.830879 + 8 1 0 1.431067 -0.684711 -0.774992 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.5844341 9.7803185 8.8787829 + Leave Link 202 at Wed Nov 27 13:36:37 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.4313630353 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0017794337 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.4295836016 Hartrees. + Leave Link 301 at Wed Nov 27 13:36:37 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.59D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:36:38 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:36:38 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999597 0.028280 0.002537 -0.000639 Ang= 3.25 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.269726460998 + Leave Link 401 at Wed Nov 27 13:36:38 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258039. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.204898183554 + DIIS: error= 2.75D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.204898183554 IErMin= 1 ErrMin= 2.75D-03 + ErrMax= 2.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-03 BMatP= 1.39D-03 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.75D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.825 Goal= None Shift= 0.000 + GapD= 0.825 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.78D-04 MaxDP=6.49D-03 OVMax= 1.28D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.206471051838 Delta-E= -0.001572868284 Rises=F Damp=F + DIIS: error= 4.05D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.206471051838 IErMin= 2 ErrMin= 4.05D-04 + ErrMax= 4.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-05 BMatP= 1.39D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 + Coeff-Com: -0.134D+00 0.113D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.134D+00 0.113D+01 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=8.81D-05 MaxDP=2.33D-03 DE=-1.57D-03 OVMax= 4.10D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.206549239241 Delta-E= -0.000078187403 Rises=F Damp=F + DIIS: error= 1.27D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.206549239241 IErMin= 3 ErrMin= 1.27D-04 + ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 3.39D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 + Coeff-Com: -0.223D-01 0.932D-01 0.929D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.223D-01 0.931D-01 0.929D+00 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=2.44D-05 MaxDP=4.97D-04 DE=-7.82D-05 OVMax= 8.17D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.206552459874 Delta-E= -0.000003220633 Rises=F Damp=F + DIIS: error= 8.79D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.206552459874 IErMin= 4 ErrMin= 8.79D-05 + ErrMax= 8.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 2.49D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-01-0.141D+00 0.433D+00 0.697D+00 + Coeff: 0.113D-01-0.141D+00 0.433D+00 0.697D+00 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=1.97D-04 DE=-3.22D-06 OVMax= 4.02D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.206553652643 Delta-E= -0.000001192768 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.206553652643 IErMin= 5 ErrMin= 1.19D-05 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 1.22D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.385D-02-0.370D-01 0.464D-01 0.179D+00 0.808D+00 + Coeff: 0.385D-02-0.370D-01 0.464D-01 0.179D+00 0.808D+00 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=3.51D-06 MaxDP=7.63D-05 DE=-1.19D-06 OVMax= 9.92D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.206570222535 Delta-E= -0.000016569892 Rises=F Damp=F + DIIS: error= 2.36D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.206570222535 IErMin= 1 ErrMin= 2.36D-05 + ErrMax= 2.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-08 BMatP= 7.82D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=3.51D-06 MaxDP=7.63D-05 DE=-1.66D-05 OVMax= 4.46D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.206570266522 Delta-E= -0.000000043987 Rises=F Damp=F + DIIS: error= 2.50D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.206570266522 IErMin= 2 ErrMin= 2.50D-06 + ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 7.82D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.208D-01 0.102D+01 + Coeff: -0.208D-01 0.102D+01 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=6.90D-07 MaxDP=1.41D-05 DE=-4.40D-08 OVMax= 2.03D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.206570267817 Delta-E= -0.000000001295 Rises=F Damp=F + DIIS: error= 2.62D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.206570267817 IErMin= 2 ErrMin= 2.50D-06 + ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 1.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.346D-01 0.472D+00 0.563D+00 + Coeff: -0.346D-01 0.472D+00 0.563D+00 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=2.04D-07 MaxDP=4.19D-06 DE=-1.29D-09 OVMax= 7.55D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.206570268839 Delta-E= -0.000000001022 Rises=F Damp=F + DIIS: error= 4.44D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.206570268839 IErMin= 4 ErrMin= 4.44D-07 + ErrMax= 4.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 1.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.782D-02 0.517D-01 0.137D+00 0.819D+00 + Coeff: -0.782D-02 0.517D-01 0.137D+00 0.819D+00 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=1.07D-07 MaxDP=2.65D-06 DE=-1.02D-09 OVMax= 3.41D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.206570268902 Delta-E= -0.000000000062 Rises=F Damp=F + DIIS: error= 1.41D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.206570268902 IErMin= 5 ErrMin= 1.41D-07 + ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-12 BMatP= 3.83D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.428D-02-0.671D-01-0.755D-01 0.959D-01 0.104D+01 + Coeff: 0.428D-02-0.671D-01-0.755D-01 0.959D-01 0.104D+01 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=7.44D-08 MaxDP=1.92D-06 DE=-6.23D-11 OVMax= 2.41D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.206570268913 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 6.17D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.206570268913 IErMin= 6 ErrMin= 6.17D-08 + ErrMax= 6.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-13 BMatP= 4.14D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.199D-02-0.263D-01-0.352D-01-0.173D-01 0.383D+00 0.693D+00 + Coeff: 0.199D-02-0.263D-01-0.352D-01-0.173D-01 0.383D+00 0.693D+00 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=1.14D-08 MaxDP=2.87D-07 DE=-1.14D-11 OVMax= 3.86D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -167.206570268914 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.28D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.206570268914 IErMin= 7 ErrMin= 1.28D-08 + ErrMax= 1.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-14 BMatP= 5.99D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.202D-03 0.401D-02 0.306D-02-0.189D-01-0.673D-01 0.134D+00 + Coeff-Com: 0.945D+00 + Coeff: -0.202D-03 0.401D-02 0.306D-02-0.189D-01-0.673D-01 0.134D+00 + Coeff: 0.945D+00 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=4.44D-09 MaxDP=1.26D-07 DE=-5.68D-13 OVMax= 1.69D-07 + + SCF Done: E(RwB97XD) = -167.206570269 A.U. after 12 cycles + NFock= 12 Conv=0.44D-08 -V/T= 2.0045 + KE= 1.664560804924D+02 PE=-5.601478805518D+02 EE= 1.420556461890D+02 + Leave Link 502 at Wed Nov 27 13:36:40 2024, MaxMem= 24159191040 cpu: 37.1 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:36:40 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:36:40 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:36:41 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-6.47824563D-01-9.84096874D-02 3.24967343D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003570617 -0.006674034 -0.001932643 + 2 7 -0.007550000 0.002859092 -0.004862228 + 3 7 -0.000810218 0.001686794 0.006068958 + 4 1 0.000719412 0.003261593 0.004194791 + 5 1 0.000417828 0.001463573 -0.002505922 + 6 1 0.003655707 -0.003037739 -0.000827783 + 7 1 -0.000229510 -0.000298407 0.000152178 + 8 1 0.000226165 0.000739127 -0.000287351 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007550000 RMS 0.003238116 + Leave Link 716 at Wed Nov 27 13:36:41 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006578716 RMS 0.002443343 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 26 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .17570D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.01125 0.02613 0.05161 0.11624 0.15038 + Eigenvalues --- 0.16474 0.20663 0.21260 0.34265 0.36055 + Eigenvalues --- 0.41076 0.43170 0.44151 0.45345 0.45829 + Eigenvalues --- 0.463181000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-6.36176877D-04 EMin= 1.12547046D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02605478 RMS(Int)= 0.00104775 + Iteration 2 RMS(Cart)= 0.00092021 RMS(Int)= 0.00040280 + Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00040280 + Iteration 1 RMS(Cart)= 0.00007619 RMS(Int)= 0.00005920 + Iteration 2 RMS(Cart)= 0.00002796 RMS(Int)= 0.00006572 + Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00007091 + Iteration 4 RMS(Cart)= 0.00000380 RMS(Int)= 0.00007310 + Iteration 5 RMS(Cart)= 0.00000141 RMS(Int)= 0.00007395 + Iteration 6 RMS(Cart)= 0.00000053 RMS(Int)= 0.00007426 + ITry= 1 IFail=0 DXMaxC= 8.24D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68401 -0.00367 0.00000 0.00253 0.00253 2.68654 + R2 1.90857 -0.00200 0.00000 -0.00112 -0.00112 1.90745 + R3 1.91208 -0.00231 0.00000 -0.00303 -0.00303 1.90905 + R4 2.66134 -0.00315 0.00000 -0.00178 -0.00178 2.65956 + R5 1.90702 -0.00127 0.00000 -0.00140 -0.00140 1.90562 + R6 1.92197 0.00036 0.00000 0.00021 0.00021 1.92218 + R7 1.90980 0.00001 0.00000 -0.00062 -0.00062 1.90917 + A1 1.92565 -0.00166 0.00000 -0.01932 -0.02005 1.90560 + A2 1.98962 -0.00176 0.00000 -0.02138 -0.02207 1.96755 + A3 1.95564 -0.00151 0.00000 -0.02866 -0.02995 1.92569 + A4 1.99130 -0.00195 0.00000 -0.01265 -0.01296 1.97833 + A5 1.92146 0.00315 0.00000 0.00684 0.00617 1.92763 + A6 1.91706 -0.00485 0.00000 -0.03621 -0.03650 1.88056 + A7 1.92662 -0.00002 0.00000 0.00183 0.00178 1.92840 + A8 1.87534 -0.00045 0.00000 0.00470 0.00464 1.87997 + A9 1.86901 0.00040 0.00000 0.00971 0.00958 1.87859 + D1 -2.12358 -0.00658 0.00000 0.00000 0.00000 -2.12358 + D2 1.99511 -0.00118 0.00000 0.05196 0.05236 2.04747 + D3 1.94132 -0.00173 0.00000 0.07219 0.07149 2.01281 + D4 -0.22317 0.00367 0.00000 0.12415 0.12384 -0.09932 + D5 -0.66895 0.00085 0.00000 0.00000 0.00000 -0.66894 + D6 1.36345 0.00106 0.00000 0.01525 0.01513 1.37857 + D7 1.49791 -0.00024 0.00000 -0.02875 -0.02839 1.46951 + D8 -2.75288 -0.00003 0.00000 -0.01349 -0.01327 -2.76615 + Item Value Threshold Converged? + Maximum Force 0.003669 0.000450 NO + RMS Force 0.001757 0.000300 NO + Maximum Displacement 0.082423 0.001800 NO + RMS Displacement 0.025940 0.001200 NO + Predicted change in Energy=-3.297542D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:36:41 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.213275 -0.152643 0.154764 + 2 7 0 0.080099 0.374284 -0.111018 + 3 7 0 1.043982 -0.617730 -0.370934 + 4 1 0 -1.868766 0.224146 -0.513969 + 5 1 0 -1.525533 0.035771 1.096863 + 6 1 0 0.405192 0.921295 0.671278 + 7 1 0 0.897012 -1.423630 0.232030 + 8 1 0 0.920671 -0.923445 -1.325932 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.421657 0.000000 + 3 N 2.363868 1.407380 0.000000 + 4 H 1.009377 1.995742 3.035344 0.000000 + 5 H 1.010226 2.037553 3.030495 1.657731 0.000000 + 6 H 2.009867 1.008412 1.965415 2.657388 2.166327 + 7 H 2.464688 2.004376 1.017173 3.304724 2.957450 + 8 H 2.709302 1.966387 1.010291 3.123652 3.574065 + 6 7 8 + 6 H 0.000000 + 7 H 2.435877 0.000000 + 8 H 2.767243 1.636457 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.34D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.124890 -0.313708 0.037955 + 2 7 0 0.007428 0.521122 -0.167039 + 3 7 0 1.232239 -0.136035 0.053645 + 4 1 0 -1.669552 -0.348266 -0.811157 + 5 1 0 -1.699283 -0.009513 0.811321 + 6 1 0 -0.027954 1.319870 0.447488 + 7 1 0 1.158538 -0.769896 0.845749 + 8 1 0 1.434808 -0.691854 -0.765330 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.4392743 9.8439500 8.9266233 + Leave Link 202 at Wed Nov 27 13:36:41 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.5479322649 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0017705831 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.5461616818 Hartrees. + Leave Link 301 at Wed Nov 27 13:36:41 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.52D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:36:41 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:36:41 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999962 0.008700 0.000734 0.000449 Ang= 1.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.269379071195 + Leave Link 401 at Wed Nov 27 13:36:42 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258053. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.206282599859 + DIIS: error= 1.35D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.206282599859 IErMin= 1 ErrMin= 1.35D-03 + ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-04 BMatP= 5.72D-04 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.35D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.823 Goal= None Shift= 0.000 + GapD= 0.823 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.08D-04 MaxDP=4.06D-03 OVMax= 9.21D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.206916986366 Delta-E= -0.000634386507 Rises=F Damp=F + DIIS: error= 3.22D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.206916986366 IErMin= 2 ErrMin= 3.22D-04 + ErrMax= 3.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 5.72D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03 + Coeff-Com: -0.129D+00 0.113D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.128D+00 0.113D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=6.55D-05 MaxDP=1.48D-03 DE=-6.34D-04 OVMax= 3.02D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.206948509886 Delta-E= -0.000031523520 Rises=F Damp=F + DIIS: error= 9.23D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.206948509886 IErMin= 3 ErrMin= 9.23D-05 + ErrMax= 9.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 1.42D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.333D-01 0.195D+00 0.838D+00 + Coeff: -0.333D-01 0.195D+00 0.838D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=1.62D-05 MaxDP=2.98D-04 DE=-3.15D-05 OVMax= 7.63D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.206950205447 Delta-E= -0.000001695560 Rises=F Damp=F + DIIS: error= 5.64D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.206950205447 IErMin= 4 ErrMin= 5.64D-05 + ErrMax= 5.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-07 BMatP= 1.49D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.960D-02-0.133D+00 0.387D+00 0.737D+00 + Coeff: 0.960D-02-0.133D+00 0.387D+00 0.737D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=9.25D-06 MaxDP=1.49D-04 DE=-1.70D-06 OVMax= 3.86D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -167.206971273505 Delta-E= -0.000021068058 Rises=F Damp=F + DIIS: error= 2.97D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.206971273505 IErMin= 1 ErrMin= 2.97D-05 + ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.06D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=9.25D-06 MaxDP=1.49D-04 DE=-2.11D-05 OVMax= 1.33D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -167.206971349645 Delta-E= -0.000000076141 Rises=F Damp=F + DIIS: error= 6.66D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.206971349645 IErMin= 2 ErrMin= 6.66D-06 + ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.06D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D+00 0.868D+00 + Coeff: 0.132D+00 0.868D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=1.34D-06 MaxDP=2.39D-05 DE=-7.61D-08 OVMax= 5.86D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.206971358148 Delta-E= -0.000000008502 Rises=F Damp=F + DIIS: error= 4.96D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.206971358148 IErMin= 3 ErrMin= 4.96D-06 + ErrMax= 4.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-09 BMatP= 1.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.353D-01 0.416D+00 0.619D+00 + Coeff: -0.353D-01 0.416D+00 0.619D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=5.44D-07 MaxDP=1.06D-05 DE=-8.50D-09 OVMax= 2.70D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.206971363658 Delta-E= -0.000000005510 Rises=F Damp=F + DIIS: error= 9.98D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.206971363658 IErMin= 4 ErrMin= 9.98D-07 + ErrMax= 9.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 6.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D-01 0.278D-01 0.120D+00 0.869D+00 + Coeff: -0.172D-01 0.278D-01 0.120D+00 0.869D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=3.16D-07 MaxDP=6.85D-06 DE=-5.51D-09 OVMax= 1.56D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.206971364114 Delta-E= -0.000000000457 Rises=F Damp=F + DIIS: error= 3.36D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.206971364114 IErMin= 5 ErrMin= 3.36D-07 + ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 1.79D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.670D-02-0.725D-01-0.115D+00-0.387D-01 0.122D+01 + Coeff: 0.670D-02-0.725D-01-0.115D+00-0.387D-01 0.122D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=2.35D-07 MaxDP=5.22D-06 DE=-4.57D-10 OVMax= 1.20D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -167.206971364217 Delta-E= -0.000000000103 Rises=F Damp=F + DIIS: error= 9.37D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.206971364217 IErMin= 6 ErrMin= 9.37D-08 + ErrMax= 9.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 1.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.243D-02-0.221D-01-0.372D-01-0.385D-01 0.348D+00 0.747D+00 + Coeff: 0.243D-02-0.221D-01-0.372D-01-0.385D-01 0.348D+00 0.747D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=2.11D-08 MaxDP=3.76D-07 DE=-1.03D-10 OVMax= 1.10D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.206971364220 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.51D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.206971364220 IErMin= 7 ErrMin= 3.51D-08 + ErrMax= 3.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 1.20D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.366D-03 0.532D-02 0.805D-02-0.393D-02-0.980D-01 0.222D+00 + Coeff-Com: 0.867D+00 + Coeff: -0.366D-03 0.532D-02 0.805D-02-0.393D-02-0.980D-01 0.222D+00 + Coeff: 0.867D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=9.79D-09 MaxDP=1.62D-07 DE=-2.27D-12 OVMax= 4.75D-07 + + SCF Done: E(RwB97XD) = -167.206971364 A.U. after 11 cycles + NFock= 11 Conv=0.98D-08 -V/T= 2.0043 + KE= 1.664831150636D+02 PE=-5.603926320006D+02 EE= 1.421563838910D+02 + Leave Link 502 at Wed Nov 27 13:36:44 2024, MaxMem= 24159191040 cpu: 36.3 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:36:44 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:36:44 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:36:45 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-6.45281147D-01-7.36786505D-02 3.14908303D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001602361 -0.004596311 -0.001010675 + 2 7 -0.001981080 0.001423944 -0.004754747 + 3 7 0.001329127 0.000585198 0.004028468 + 4 1 -0.000581698 0.002879227 0.002340782 + 5 1 -0.000197690 0.000646801 -0.000056813 + 6 1 0.000444157 -0.000520163 0.000205974 + 7 1 -0.000630882 -0.000446918 -0.000697100 + 8 1 0.000015705 0.000028223 -0.000055889 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004754747 RMS 0.001912448 + Leave Link 716 at Wed Nov 27 13:36:45 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004117798 RMS 0.001172444 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 26 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .22108D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -4.01D-04 DEPred=-3.30D-04 R= 1.22D+00 + TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.4626D+00 5.0077D-01 + Trust test= 1.22D+00 RLast= 1.67D-01 DXMaxT set to 8.70D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00873 0.02571 0.05198 0.11796 0.15047 + Eigenvalues --- 0.16556 0.20665 0.21262 0.34259 0.36102 + Eigenvalues --- 0.41177 0.43168 0.44117 0.45478 0.45872 + Eigenvalues --- 0.471831000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-2.51937285D-05 EMin= 8.72961898D-03 + Quartic linear search produced a step of 0.29238. + Iteration 1 RMS(Cart)= 0.01334459 RMS(Int)= 0.00036486 + Iteration 2 RMS(Cart)= 0.00025378 RMS(Int)= 0.00022822 + Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00022822 + Iteration 1 RMS(Cart)= 0.00004799 RMS(Int)= 0.00003837 + Iteration 2 RMS(Cart)= 0.00001871 RMS(Int)= 0.00004266 + Iteration 3 RMS(Cart)= 0.00000756 RMS(Int)= 0.00004633 + Iteration 4 RMS(Cart)= 0.00000321 RMS(Int)= 0.00004805 + Iteration 5 RMS(Cart)= 0.00000144 RMS(Int)= 0.00004879 + Iteration 6 RMS(Cart)= 0.00000068 RMS(Int)= 0.00004912 + ITry= 1 IFail=0 DXMaxC= 4.53D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68654 -0.00011 0.00074 0.00679 0.00753 2.69407 + R2 1.90745 -0.00010 -0.00033 0.00153 0.00121 1.90865 + R3 1.90905 0.00013 -0.00088 0.00218 0.00129 1.91034 + R4 2.65956 -0.00023 -0.00052 0.00102 0.00050 2.66006 + R5 1.90562 0.00002 -0.00041 0.00088 0.00047 1.90609 + R6 1.92218 0.00003 0.00006 -0.00001 0.00005 1.92222 + R7 1.90917 0.00004 -0.00018 0.00014 -0.00004 1.90913 + A1 1.90560 -0.00088 -0.00586 -0.00508 -0.01136 1.89424 + A2 1.96755 -0.00094 -0.00645 -0.00609 -0.01294 1.95461 + A3 1.92569 -0.00130 -0.00876 -0.00814 -0.01768 1.90801 + A4 1.97833 -0.00055 -0.00379 -0.00216 -0.00612 1.97221 + A5 1.92763 -0.00006 0.00181 -0.00741 -0.00592 1.92172 + A6 1.88056 -0.00160 -0.01067 0.00006 -0.01085 1.86971 + A7 1.92840 -0.00016 0.00052 -0.00051 -0.00001 1.92839 + A8 1.87997 -0.00019 0.00136 -0.00057 0.00077 1.88074 + A9 1.87859 -0.00034 0.00280 -0.00119 0.00157 1.88016 + D1 -2.12358 -0.00412 0.00000 0.00000 0.00000 -2.12358 + D2 2.04747 -0.00163 0.01531 0.00682 0.02229 2.06975 + D3 2.01281 -0.00117 0.02090 0.01831 0.03882 2.05163 + D4 -0.09932 0.00131 0.03621 0.02513 0.06110 -0.03822 + D5 -0.66894 0.00158 0.00000 0.00000 0.00000 -0.66894 + D6 1.37857 0.00097 0.00442 -0.00204 0.00233 1.38091 + D7 1.46951 0.00001 -0.00830 -0.01079 -0.01897 1.45055 + D8 -2.76615 -0.00060 -0.00388 -0.01283 -0.01663 -2.78279 + Item Value Threshold Converged? + Maximum Force 0.000698 0.000450 NO + RMS Force 0.000221 0.000300 YES + Maximum Displacement 0.045251 0.001800 NO + RMS Displacement 0.013317 0.001200 NO + Predicted change in Energy=-4.124651D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:36:45 2024, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.213495 -0.163163 0.158309 + 2 7 0 0.078407 0.375711 -0.111981 + 3 7 0 1.043641 -0.614772 -0.374148 + 4 1 0 -1.866002 0.214852 -0.513606 + 5 1 0 -1.528725 0.059717 1.092597 + 6 1 0 0.405426 0.906690 0.680807 + 7 1 0 0.900309 -1.420380 0.230122 + 8 1 0 0.919823 -0.920607 -1.329018 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.425641 0.000000 + 3 N 2.362652 1.407645 0.000000 + 4 H 1.010015 1.991960 3.028819 0.000000 + 5 H 1.010911 2.033159 3.036996 1.648548 0.000000 + 6 H 2.009601 1.008659 1.958339 2.657940 2.151250 + 7 H 2.460471 2.004620 1.017197 3.298422 2.972331 + 8 H 2.708673 1.967130 1.010268 3.116887 3.580593 + 6 7 8 + 6 H 0.000000 + 7 H 2.421420 0.000000 + 8 H 2.764600 1.637397 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.27D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.124092 -0.317763 0.043063 + 2 7 0 0.007707 0.521767 -0.172981 + 3 7 0 1.231492 -0.135511 0.054613 + 4 1 0 -1.662750 -0.356362 -0.810452 + 5 1 0 -1.710065 0.022444 0.793287 + 6 1 0 -0.024304 1.314135 0.450333 + 7 1 0 1.156499 -0.761127 0.853156 + 8 1 0 1.434874 -0.698541 -0.759190 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.2932296 9.8511344 8.9268879 + Leave Link 202 at Wed Nov 27 13:36:45 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.5141562635 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0017644767 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.5123917868 Hartrees. + Leave Link 301 at Wed Nov 27 13:36:45 2024, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.48D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:36:45 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:36:45 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.004651 0.000465 0.000112 Ang= 0.54 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.269865942734 + Leave Link 401 at Wed Nov 27 13:36:45 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258039. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.206790315654 + DIIS: error= 7.09D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.206790315654 IErMin= 1 ErrMin= 7.09D-04 + ErrMax= 7.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 1.63D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.822 Goal= None Shift= 0.000 + RMSDP=1.11D-04 MaxDP=2.19D-03 OVMax= 5.24D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.206976399155 Delta-E= -0.000186083501 Rises=F Damp=F + DIIS: error= 1.89D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.206976399155 IErMin= 2 ErrMin= 1.89D-04 + ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-06 BMatP= 1.63D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 + Coeff-Com: -0.128D+00 0.113D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.128D+00 0.113D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=3.68D-05 MaxDP=8.18D-04 DE=-1.86D-04 OVMax= 1.80D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.206986061963 Delta-E= -0.000009662807 Rises=F Damp=F + DIIS: error= 5.44D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.206986061963 IErMin= 3 ErrMin= 5.44D-05 + ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-07 BMatP= 4.39D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.470D-01 0.300D+00 0.747D+00 + Coeff: -0.470D-01 0.300D+00 0.747D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=8.92D-06 MaxDP=1.58D-04 DE=-9.66D-06 OVMax= 4.12D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -167.207009668693 Delta-E= -0.000023606730 Rises=F Damp=F + DIIS: error= 3.52D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207009668693 IErMin= 1 ErrMin= 3.52D-05 + ErrMax= 3.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 2.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=8.92D-06 MaxDP=1.58D-04 DE=-2.36D-05 OVMax= 2.75D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -167.207009826448 Delta-E= -0.000000157755 Rises=F Damp=F + DIIS: error= 2.49D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207009826448 IErMin= 2 ErrMin= 2.49D-05 + ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 2.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.427D+00 0.573D+00 + Coeff: 0.427D+00 0.573D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=2.27D-06 MaxDP=6.06D-05 DE=-1.58D-07 OVMax= 9.82D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -167.207009951498 Delta-E= -0.000000125050 Rises=F Damp=F + DIIS: error= 6.92D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207009951498 IErMin= 3 ErrMin= 6.92D-06 + ErrMax= 6.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-09 BMatP= 1.61D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.778D-01 0.106D+00 0.972D+00 + Coeff: -0.778D-01 0.106D+00 0.972D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=1.61D-06 MaxDP=3.15D-05 DE=-1.25D-07 OVMax= 7.94D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.207009964260 Delta-E= -0.000000012762 Rises=F Damp=F + DIIS: error= 1.68D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207009964260 IErMin= 4 ErrMin= 1.68D-06 + ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-10 BMatP= 7.73D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.414D-01 0.484D-02 0.268D+00 0.769D+00 + Coeff: -0.414D-01 0.484D-02 0.268D+00 0.769D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=4.83D-07 MaxDP=1.01D-05 DE=-1.28D-08 OVMax= 2.35D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.207009965525 Delta-E= -0.000000001265 Rises=F Damp=F + DIIS: error= 7.61D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.207009965525 IErMin= 5 ErrMin= 7.61D-07 + ErrMax= 7.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 6.77D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.106D-01-0.290D-01-0.209D+00 0.224D+00 0.100D+01 + Coeff: 0.106D-01-0.290D-01-0.209D+00 0.224D+00 0.100D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=3.93D-07 MaxDP=8.49D-06 DE=-1.27D-09 OVMax= 2.00D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.207009965884 Delta-E= -0.000000000359 Rises=F Damp=F + DIIS: error= 1.17D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.207009965884 IErMin= 6 ErrMin= 1.17D-07 + ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 1.30D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D-02-0.239D-03-0.973D-02-0.164D-01 0.136D-01 0.101D+01 + Coeff: 0.126D-02-0.239D-03-0.973D-02-0.164D-01 0.136D-01 0.101D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=4.76D-08 MaxDP=8.91D-07 DE=-3.59D-10 OVMax= 2.46D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.207009965889 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 3.31D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.207009965889 IErMin= 7 ErrMin= 3.31D-08 + ErrMax= 3.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-13 BMatP= 1.72D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.100D-02 0.325D-02 0.218D-01-0.289D-01-0.113D+00 0.169D+00 + Coeff-Com: 0.949D+00 + Coeff: -0.100D-02 0.325D-02 0.218D-01-0.289D-01-0.113D+00 0.169D+00 + Coeff: 0.949D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=1.89D-08 MaxDP=3.32D-07 DE=-5.51D-12 OVMax= 9.34D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -167.207009965892 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.38D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.207009965892 IErMin= 8 ErrMin= 1.38D-08 + ErrMax= 1.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-14 BMatP= 2.88D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.491D-03 0.131D-02 0.928D-02-0.103D-01-0.462D-01-0.731D-02 + Coeff-Com: 0.389D+00 0.664D+00 + Coeff: -0.491D-03 0.131D-02 0.928D-02-0.103D-01-0.462D-01-0.731D-02 + Coeff: 0.389D+00 0.664D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=3.50D-09 MaxDP=5.28D-08 DE=-2.50D-12 OVMax= 1.63D-07 + + SCF Done: E(RwB97XD) = -167.207009966 A.U. after 11 cycles + NFock= 11 Conv=0.35D-08 -V/T= 2.0043 + KE= 1.664850462850D+02 PE=-5.603221590857D+02 EE= 1.421177110481D+02 + Leave Link 502 at Wed Nov 27 13:36:48 2024, MaxMem= 24159191040 cpu: 37.6 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:36:48 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:36:48 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:36:49 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-6.43914770D-01-6.22950472D-02 3.08582752D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001032977 -0.002876090 -0.000547122 + 2 7 -0.001074892 0.000560715 -0.003974201 + 3 7 0.001586040 0.000482133 0.003400360 + 4 1 -0.000656078 0.002238031 0.001731262 + 5 1 -0.000040537 0.000067253 0.000143589 + 6 1 -0.000098331 0.000084891 0.000115157 + 7 1 -0.000756228 -0.000508721 -0.000861667 + 8 1 0.000007049 -0.000048212 -0.000007377 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003974201 RMS 0.001461759 + Leave Link 716 at Wed Nov 27 13:36:49 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003061566 RMS 0.000905113 + Search for a local minimum. + Step number 3 out of a maximum of 34 on scan point 26 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .82908D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -3.86D-05 DEPred=-4.12D-05 R= 9.36D-01 + TightC=F SS= 1.41D+00 RLast= 8.51D-02 DXNew= 1.4626D+00 2.5529D-01 + Trust test= 9.36D-01 RLast= 8.51D-02 DXMaxT set to 8.70D-01 + ITU= 1 1 0 + Eigenvalues --- 0.00947 0.02597 0.05208 0.11972 0.15065 + Eigenvalues --- 0.16582 0.20674 0.21258 0.34260 0.36113 + Eigenvalues --- 0.41257 0.43169 0.44148 0.45489 0.45880 + Eigenvalues --- 0.476701000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 + RFO step: Lambda=-8.89100240D-07. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 3.86D-05 SmlDif= 1.00D-05 + RMS Error= 0.1626475109D-03 NUsed= 2 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 1.02142 -0.02142 + Iteration 1 RMS(Cart)= 0.00070663 RMS(Int)= 0.00000252 + Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000243 + Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000061 + ITry= 1 IFail=0 DXMaxC= 2.35D-03 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.69407 0.00016 0.00016 0.00071 0.00087 2.69494 + R2 1.90865 0.00011 0.00003 0.00025 0.00028 1.90893 + R3 1.91034 0.00016 0.00003 0.00035 0.00038 1.91072 + R4 2.66006 0.00016 0.00001 0.00020 0.00021 2.66028 + R5 1.90609 0.00010 0.00001 0.00021 0.00022 1.90631 + R6 1.92222 0.00000 0.00000 0.00001 0.00001 1.92224 + R7 1.90913 0.00002 0.00000 0.00005 0.00004 1.90918 + A1 1.89424 -0.00045 -0.00024 0.00005 -0.00020 1.89405 + A2 1.95461 -0.00053 -0.00028 -0.00052 -0.00080 1.95381 + A3 1.90801 -0.00098 -0.00038 -0.00046 -0.00085 1.90716 + A4 1.97221 -0.00035 -0.00013 0.00002 -0.00011 1.97210 + A5 1.92172 -0.00046 -0.00013 -0.00098 -0.00111 1.92060 + A6 1.86971 -0.00086 -0.00023 0.00063 0.00039 1.87010 + A7 1.92839 -0.00021 0.00000 -0.00012 -0.00012 1.92827 + A8 1.88074 -0.00016 0.00002 0.00006 0.00007 1.88081 + A9 1.88016 -0.00046 0.00003 -0.00024 -0.00021 1.87995 + D1 -2.12358 -0.00306 0.00000 0.00000 0.00000 -2.12358 + D2 2.06975 -0.00141 0.00048 -0.00013 0.00035 2.07010 + D3 2.05163 -0.00120 0.00083 0.00087 0.00170 2.05333 + D4 -0.03822 0.00046 0.00131 0.00074 0.00205 -0.03617 + D5 -0.66894 0.00163 0.00000 0.00000 0.00000 -0.66894 + D6 1.38091 0.00086 0.00005 -0.00032 -0.00028 1.38063 + D7 1.45055 0.00024 -0.00041 -0.00079 -0.00119 1.44935 + D8 -2.78279 -0.00053 -0.00036 -0.00111 -0.00147 -2.78425 + Item Value Threshold Converged? + Maximum Force 0.000162 0.000450 YES + RMS Force 0.000083 0.000300 YES + Maximum Displacement 0.002350 0.001800 NO + RMS Displacement 0.000706 0.001200 YES + Predicted change in Energy=-3.080984D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:36:49 2024, MaxMem= 24159191040 cpu: 0.6 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.213593 -0.163559 0.158424 + 2 7 0 0.078606 0.375730 -0.112049 + 3 7 0 1.043944 -0.614756 -0.374422 + 4 1 0 -1.866185 0.214574 -0.513564 + 5 1 0 -1.528797 0.060960 1.092545 + 6 1 0 0.404854 0.906235 0.681519 + 7 1 0 0.900635 -1.420366 0.229862 + 8 1 0 0.919916 -0.920772 -1.329232 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.426101 0.000000 + 3 N 2.363044 1.407757 0.000000 + 4 H 1.010163 1.992335 3.029192 0.000000 + 5 H 1.011111 2.033192 3.037694 1.648337 0.000000 + 6 H 2.009343 1.008773 1.958791 2.657864 2.149986 + 7 H 2.460615 2.004643 1.017204 3.298637 2.973330 + 8 H 2.708939 1.967296 1.010292 3.117160 3.581201 + 6 7 8 + 6 H 0.000000 + 7 H 2.421335 0.000000 + 8 H 2.765206 1.637296 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 9.15D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.124250 -0.317993 0.043322 + 2 7 0 0.007829 0.521781 -0.173338 + 3 7 0 1.231704 -0.135426 0.054675 + 4 1 0 -1.662876 -0.357046 -0.810368 + 5 1 0 -1.710681 0.024168 0.792568 + 6 1 0 -0.025031 1.314063 0.450228 + 7 1 0 1.156585 -0.760528 0.853618 + 8 1 0 1.435019 -0.699193 -0.758663 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.2825657 9.8480867 8.9239996 + Leave Link 202 at Wed Nov 27 13:36:49 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.5018665355 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0017639664 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.5001025691 Hartrees. + Leave Link 301 at Wed Nov 27 13:36:49 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.48D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:36:49 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:36:49 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000327 0.000027 -0.000014 Ang= 0.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Nov 27 13:36:49 2024, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258039. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -167.207009770804 + DIIS: error= 3.31D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.207009770804 IErMin= 1 ErrMin= 3.31D-05 + ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-07 BMatP= 4.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.822 Goal= None Shift= 0.000 + RMSDP=5.59D-06 MaxDP=1.06D-04 OVMax= 2.64D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -167.207010283736 Delta-E= -0.000000512931 Rises=F Damp=F + DIIS: error= 9.83D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.207010283736 IErMin= 2 ErrMin= 9.83D-06 + ErrMax= 9.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 4.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.707D-01 0.107D+01 + Coeff: -0.707D-01 0.107D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=1.99D-06 MaxDP=3.92D-05 DE=-5.13D-07 OVMax= 9.83D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -167.207010309420 Delta-E= -0.000000025684 Rises=F Damp=F + DIIS: error= 6.29D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.207010309420 IErMin= 3 ErrMin= 6.29D-06 + ErrMax= 6.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.95D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.691D-01 0.474D+00 0.595D+00 + Coeff: -0.691D-01 0.474D+00 0.595D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=6.39D-07 MaxDP=1.27D-05 DE=-2.57D-08 OVMax= 2.86D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -167.207010318763 Delta-E= -0.000000009343 Rises=F Damp=F + DIIS: error= 1.69D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.207010318763 IErMin= 4 ErrMin= 1.69D-06 + ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-10 BMatP= 1.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.740D-02-0.115D+00 0.313D-01 0.108D+01 + Coeff: 0.740D-02-0.115D+00 0.313D-01 0.108D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=4.15D-07 MaxDP=6.84D-06 DE=-9.34D-09 OVMax= 2.04D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -167.207010319469 Delta-E= -0.000000000706 Rises=F Damp=F + DIIS: error= 5.89D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.207010319469 IErMin= 5 ErrMin= 5.89D-07 + ErrMax= 5.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-11 BMatP= 3.45D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.701D-02-0.774D-01-0.192D-01 0.474D+00 0.615D+00 + Coeff: 0.701D-02-0.774D-01-0.192D-01 0.474D+00 0.615D+00 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=9.35D-08 MaxDP=1.78D-06 DE=-7.06D-10 OVMax= 4.21D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -167.207010319546 Delta-E= -0.000000000077 Rises=F Damp=F + DIIS: error= 1.20D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.207010319546 IErMin= 6 ErrMin= 1.20D-07 + ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 6.77D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.573D-03 0.111D-01-0.731D-02-0.135D+00 0.361D-01 0.110D+01 + Coeff: -0.573D-03 0.111D-01-0.731D-02-0.135D+00 0.361D-01 0.110D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=7.44D-08 MaxDP=1.63D-06 DE=-7.68D-11 OVMax= 3.64D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -167.207010319563 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 3.36D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.207010319563 IErMin= 7 ErrMin= 3.36D-08 + ErrMax= 3.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-13 BMatP= 3.37D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.603D-03 0.697D-02 0.174D-02-0.486D-01-0.467D-01 0.720D-01 + Coeff-Com: 0.102D+01 + Coeff: -0.603D-03 0.697D-02 0.174D-02-0.486D-01-0.467D-01 0.720D-01 + Coeff: 0.102D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=1.91D-08 MaxDP=4.13D-07 DE=-1.71D-11 OVMax= 9.68D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -167.207010319561 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 6.92D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -167.207010319563 IErMin= 8 ErrMin= 6.92D-09 + ErrMax= 6.92D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-14 BMatP= 2.03D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.133D-04-0.153D-03 0.723D-03 0.479D-02-0.470D-02-0.585D-01 + Coeff-Com: 0.452D-01 0.101D+01 + Coeff: -0.133D-04-0.153D-03 0.723D-03 0.479D-02-0.470D-02-0.585D-01 + Coeff: 0.452D-01 0.101D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=4.19D-09 MaxDP=7.25D-08 DE= 1.48D-12 OVMax= 2.00D-07 + + SCF Done: E(RwB97XD) = -167.207010320 A.U. after 8 cycles + NFock= 8 Conv=0.42D-08 -V/T= 2.0043 + KE= 1.664835886514D+02 PE=-5.602964439381D+02 EE= 1.421057423981D+02 + Leave Link 502 at Wed Nov 27 13:36:51 2024, MaxMem= 24159191040 cpu: 33.3 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:36:51 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:36:51 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:36:52 2024, MaxMem= 24159191040 cpu: 15.4 + (Enter /usr/local/g09/l716.exe) + Dipole =-6.43838413D-01-6.18359263D-02 3.08316307D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001042112 -0.002760525 -0.000481972 + 2 7 -0.001213771 0.000534517 -0.003898327 + 3 7 0.001496733 0.000527914 0.003459232 + 4 1 -0.000557448 0.002189837 0.001753859 + 5 1 0.000004274 0.000008089 0.000013313 + 6 1 -0.000019246 0.000013334 0.000006513 + 7 1 -0.000750612 -0.000506851 -0.000852788 + 8 1 -0.000002043 -0.000006315 0.000000171 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003898327 RMS 0.001444970 + Leave Link 716 at Wed Nov 27 13:36:52 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003063885 RMS 0.000899977 + Search for a local minimum. + Step number 4 out of a maximum of 34 on scan point 26 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .97062D-05 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -3.54D-07 DEPred=-3.08D-07 R= 1.15D+00 + Trust test= 1.15D+00 RLast= 3.85D-03 DXMaxT set to 8.70D-01 + ITU= 0 1 1 0 + Eigenvalues --- 0.00968 0.02595 0.05184 0.10990 0.15067 + Eigenvalues --- 0.16574 0.20620 0.21174 0.34288 0.36111 + Eigenvalues --- 0.41059 0.43165 0.43910 0.45431 0.45852 + Eigenvalues --- 0.467411000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 + RFO step: Lambda=-6.19294787D-07. + NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 3.86D-05 SmlDif= 1.00D-05 + RMS Error= 0.3608129791D-04 NUsed= 3 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 1.13849 -0.14235 0.00386 + Iteration 1 RMS(Cart)= 0.00007805 RMS(Int)= 0.00000075 + Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000075 + Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000017 + ITry= 1 IFail=0 DXMaxC= 2.25D-04 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.69494 0.00001 0.00009 -0.00001 0.00008 2.69502 + R2 1.90893 0.00001 0.00003 0.00000 0.00004 1.90897 + R3 1.91072 0.00001 0.00005 -0.00002 0.00003 1.91075 + R4 2.66028 0.00001 0.00003 -0.00003 0.00000 2.66027 + R5 1.90631 0.00001 0.00003 -0.00001 0.00001 1.90632 + R6 1.92224 0.00000 0.00000 0.00001 0.00001 1.92225 + R7 1.90918 0.00000 0.00001 0.00000 0.00000 1.90918 + A1 1.89405 -0.00050 0.00002 -0.00002 -0.00001 1.89404 + A2 1.95381 -0.00049 -0.00006 -0.00005 -0.00011 1.95370 + A3 1.90716 -0.00095 -0.00005 0.00000 -0.00005 1.90712 + A4 1.97210 -0.00042 0.00001 0.00001 0.00002 1.97213 + A5 1.92060 -0.00035 -0.00013 -0.00001 -0.00014 1.92046 + A6 1.87010 -0.00093 0.00010 0.00005 0.00014 1.87025 + A7 1.92827 -0.00020 -0.00002 0.00001 -0.00001 1.92826 + A8 1.88081 -0.00021 0.00001 -0.00001 -0.00001 1.88081 + A9 1.87995 -0.00044 -0.00004 0.00000 -0.00004 1.87991 + D1 -2.12358 -0.00306 0.00000 0.00000 0.00000 -2.12358 + D2 2.07010 -0.00135 -0.00004 -0.00006 -0.00010 2.07000 + D3 2.05333 -0.00123 0.00009 0.00004 0.00013 2.05346 + D4 -0.03617 0.00048 0.00005 -0.00002 0.00003 -0.03614 + D5 -0.66894 0.00161 0.00000 0.00000 0.00000 -0.66894 + D6 1.38063 0.00085 -0.00005 0.00000 -0.00005 1.38058 + D7 1.44935 0.00027 -0.00009 0.00003 -0.00006 1.44929 + D8 -2.78425 -0.00049 -0.00014 0.00002 -0.00012 -2.78437 + Item Value Threshold Converged? + Maximum Force 0.000019 0.000450 YES + RMS Force 0.000010 0.000300 YES + Maximum Displacement 0.000225 0.001800 YES + RMS Displacement 0.000078 0.001200 YES + Predicted change in Energy=-1.517290D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4261 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.0102 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0111 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4078 -DE/DX = 0.0 ! + ! R5 R(2,6) 1.0088 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0172 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0103 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 108.5208 -DE/DX = -0.0005 ! + ! A2 A(2,1,5) 111.945 -DE/DX = -0.0005 ! + ! A3 A(4,1,5) 109.2725 -DE/DX = -0.0009 ! + ! A4 A(1,2,3) 112.9933 -DE/DX = -0.0004 ! + ! A5 A(1,2,6) 110.0424 -DE/DX = -0.0004 ! + ! A6 A(3,2,6) 107.149 -DE/DX = -0.0009 ! + ! A7 A(2,3,7) 110.4815 -DE/DX = -0.0002 ! + ! A8 A(2,3,8) 107.7627 -DE/DX = -0.0002 ! + ! A9 A(7,3,8) 107.7132 -DE/DX = -0.0004 ! + ! D1 D(4,1,2,3) -121.6722 -DE/DX = -0.0031 ! + ! D2 D(4,1,2,6) 118.6083 -DE/DX = -0.0014 ! + ! D3 D(5,1,2,3) 117.647 -DE/DX = -0.0012 ! + ! D4 D(5,1,2,6) -2.0726 -DE/DX = 0.0005 ! + ! D5 D(1,2,3,7) -38.3276 -DE/DX = 0.0016 ! + ! D6 D(1,2,3,8) 79.1044 -DE/DX = 0.0008 ! + ! D7 D(6,2,3,7) 83.0419 -DE/DX = 0.0003 ! + ! D8 D(6,2,3,8) -159.526 -DE/DX = -0.0005 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.02248381 RMS(Int)= 0.01882326 + Iteration 2 RMS(Cart)= 0.00070122 RMS(Int)= 0.01880980 + Iteration 3 RMS(Cart)= 0.00001270 RMS(Int)= 0.01880980 + Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.01880980 + Iteration 1 RMS(Cart)= 0.01001466 RMS(Int)= 0.00849316 + Iteration 2 RMS(Cart)= 0.00471982 RMS(Int)= 0.00946853 + Iteration 3 RMS(Cart)= 0.00231378 RMS(Int)= 0.01049817 + Iteration 4 RMS(Cart)= 0.00116254 RMS(Int)= 0.01109287 + Iteration 5 RMS(Cart)= 0.00059199 RMS(Int)= 0.01140612 + Iteration 6 RMS(Cart)= 0.00030349 RMS(Int)= 0.01156736 + Iteration 7 RMS(Cart)= 0.00015609 RMS(Int)= 0.01164985 + Iteration 8 RMS(Cart)= 0.00008039 RMS(Int)= 0.01169202 + Iteration 9 RMS(Cart)= 0.00004143 RMS(Int)= 0.01171360 + Iteration 10 RMS(Cart)= 0.00002136 RMS(Int)= 0.01172466 + Iteration 11 RMS(Cart)= 0.00001101 RMS(Int)= 0.01173033 + Iteration 12 RMS(Cart)= 0.00000568 RMS(Int)= 0.01173325 + Iteration 13 RMS(Cart)= 0.00000293 RMS(Int)= 0.01173474 + Iteration 14 RMS(Cart)= 0.00000151 RMS(Int)= 0.01173551 + Iteration 15 RMS(Cart)= 0.00000078 RMS(Int)= 0.01173591 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:36:53 2024, MaxMem= 24159191040 cpu: 0.6 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.208060 -0.140098 0.180281 + 2 7 0 0.095367 0.373357 -0.086893 + 3 7 0 1.046930 -0.621509 -0.381216 + 4 1 0 -1.848959 0.151786 -0.544496 + 5 1 0 -1.550422 0.096763 1.101769 + 6 1 0 0.405638 0.923831 0.699494 + 7 1 0 0.895035 -1.439557 0.204030 + 8 1 0 0.903854 -0.906527 -1.339886 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.426163 0.000000 + 3 N 2.373186 1.407783 0.000000 + 4 H 1.010569 2.009701 3.001802 0.000000 + 5 H 1.011165 2.048913 3.075938 1.674019 0.000000 + 6 H 2.001386 1.008809 1.991799 2.688265 2.161490 + 7 H 2.472280 2.002689 1.017246 3.259167 3.024314 + 8 H 2.712656 1.965132 1.010324 3.054612 3.604406 + 6 7 8 + 6 H 0.000000 + 7 H 2.463859 0.000000 + 8 H 2.785229 1.633364 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 8.55D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.130159 -0.305471 0.056908 + 2 7 0 0.011394 0.514326 -0.185430 + 3 7 0 1.236777 -0.133398 0.061033 + 4 1 0 -1.613295 -0.489371 -0.811429 + 5 1 0 -1.751736 0.071525 0.759739 + 6 1 0 -0.053361 1.351557 0.373628 + 7 1 0 1.161633 -0.731036 0.880771 + 8 1 0 1.430674 -0.730874 -0.730283 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.3535953 9.7902274 8.8684228 + Leave Link 202 at Wed Nov 27 13:36:53 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.3772350290 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0017668147 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.3754682142 Hartrees. + Leave Link 301 at Wed Nov 27 13:36:53 2024, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.54D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:36:53 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:36:53 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999668 0.025624 0.002551 -0.001174 Ang= 2.95 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.269573405621 + Leave Link 401 at Wed Nov 27 13:36:53 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258011. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.204049041970 + DIIS: error= 2.70D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.204049041970 IErMin= 1 ErrMin= 2.70D-03 + ErrMax= 2.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-03 BMatP= 1.38D-03 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.70D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.817 Goal= None Shift= 0.000 + GapD= 0.817 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.83D-04 MaxDP=6.47D-03 OVMax= 1.30D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.205608207200 Delta-E= -0.001559165230 Rises=F Damp=F + DIIS: error= 3.97D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.205608207200 IErMin= 2 ErrMin= 3.97D-04 + ErrMax= 3.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-05 BMatP= 1.38D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.97D-03 + Coeff-Com: -0.133D+00 0.113D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.133D+00 0.113D+01 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=8.66D-05 MaxDP=2.27D-03 DE=-1.56D-03 OVMax= 4.11D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.205684961879 Delta-E= -0.000076754679 Rises=F Damp=F + DIIS: error= 1.19D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.205684961879 IErMin= 3 ErrMin= 1.19D-04 + ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-06 BMatP= 3.38D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 + Coeff-Com: -0.305D-01 0.164D+00 0.866D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.304D-01 0.164D+00 0.866D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=2.34D-05 MaxDP=4.46D-04 DE=-7.68D-05 OVMax= 8.11D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -167.205688437675 Delta-E= -0.000003475796 Rises=F Damp=F + DIIS: error= 8.78D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.205688437675 IErMin= 4 ErrMin= 8.78D-05 + ErrMax= 8.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 3.10D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-01-0.141D+00 0.400D+00 0.730D+00 + Coeff: 0.113D-01-0.141D+00 0.400D+00 0.730D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=1.21D-05 MaxDP=2.20D-04 DE=-3.48D-06 OVMax= 4.34D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.205689796877 Delta-E= -0.000001359202 Rises=F Damp=F + DIIS: error= 1.06D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.205689796877 IErMin= 5 ErrMin= 1.06D-05 + ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-08 BMatP= 1.34D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.396D-02-0.384D-01 0.437D-01 0.174D+00 0.816D+00 + Coeff: 0.396D-02-0.384D-01 0.437D-01 0.174D+00 0.816D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=3.51D-06 MaxDP=7.13D-05 DE=-1.36D-06 OVMax= 9.51D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.205700174371 Delta-E= -0.000010377493 Rises=F Damp=F + DIIS: error= 2.69D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.205700174371 IErMin= 1 ErrMin= 2.69D-05 + ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-08 BMatP= 6.83D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=3.51D-06 MaxDP=7.13D-05 DE=-1.04D-05 OVMax= 4.64D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.205700213725 Delta-E= -0.000000039354 Rises=F Damp=F + DIIS: error= 3.01D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.205700213725 IErMin= 2 ErrMin= 3.01D-06 + ErrMax= 3.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-09 BMatP= 6.83D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.600D-02 0.101D+01 + Coeff: -0.600D-02 0.101D+01 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=6.88D-07 MaxDP=1.28D-05 DE=-3.94D-08 OVMax= 2.21D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.205700214914 Delta-E= -0.000000001189 Rises=F Damp=F + DIIS: error= 3.11D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.205700214914 IErMin= 2 ErrMin= 3.01D-06 + ErrMax= 3.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 2.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.360D-01 0.476D+00 0.560D+00 + Coeff: -0.360D-01 0.476D+00 0.560D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=2.29D-07 MaxDP=4.88D-06 DE=-1.19D-09 OVMax= 9.34D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -167.205700216209 Delta-E= -0.000000001295 Rises=F Damp=F + DIIS: error= 4.26D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.205700216209 IErMin= 4 ErrMin= 4.26D-07 + ErrMax= 4.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 1.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.699D-02 0.403D-01 0.109D+00 0.858D+00 + Coeff: -0.699D-02 0.403D-01 0.109D+00 0.858D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=2.53D-06 DE=-1.30D-09 OVMax= 3.59D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -167.205700216262 Delta-E= -0.000000000053 Rises=F Damp=F + DIIS: error= 1.39D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.205700216262 IErMin= 5 ErrMin= 1.39D-07 + ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-12 BMatP= 3.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.391D-02-0.649D-01-0.629D-01 0.197D+00 0.927D+00 + Coeff: 0.391D-02-0.649D-01-0.629D-01 0.197D+00 0.927D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=6.51D-08 MaxDP=1.56D-06 DE=-5.31D-11 OVMax= 2.28D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.205700216274 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 5.78D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.205700216274 IErMin= 6 ErrMin= 5.78D-08 + ErrMax= 5.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-13 BMatP= 5.10D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.213D-02-0.275D-01-0.338D-01-0.121D-01 0.357D+00 0.715D+00 + Coeff: 0.213D-02-0.275D-01-0.338D-01-0.121D-01 0.357D+00 0.715D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=1.52D-08 MaxDP=3.59D-07 DE=-1.15D-11 OVMax= 5.55D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -167.205700216274 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.09D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.205700216274 IErMin= 7 ErrMin= 1.09D-08 + ErrMax= 1.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-14 BMatP= 8.41D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-03 0.302D-02 0.183D-02-0.227D-01-0.505D-01 0.752D-01 + Coeff-Com: 0.993D+00 + Coeff: -0.126D-03 0.302D-02 0.183D-02-0.227D-01-0.505D-01 0.752D-01 + Coeff: 0.993D+00 + Gap= 0.407 Goal= None Shift= 0.000 + RMSDP=4.97D-09 MaxDP=1.19D-07 DE=-2.84D-13 OVMax= 2.05D-07 + + SCF Done: E(RwB97XD) = -167.205700216 A.U. after 12 cycles + NFock= 12 Conv=0.50D-08 -V/T= 2.0045 + KE= 1.664557351428D+02 PE=-5.600382313876D+02 EE= 1.420013278144D+02 + Leave Link 502 at Wed Nov 27 13:36:55 2024, MaxMem= 24159191040 cpu: 37.5 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3685. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:36:55 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:36:55 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:36:56 2024, MaxMem= 24159191040 cpu: 15.4 + (Enter /usr/local/g09/l716.exe) + Dipole =-6.47804132D-01-8.82971031D-02 2.66439680D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.004040461 -0.008426439 -0.001264744 + 2 7 -0.007615753 0.003610726 -0.006559330 + 3 7 -0.000594628 0.001802763 0.007351983 + 4 1 0.000304346 0.004544109 0.004322988 + 5 1 0.000437845 0.001335200 -0.002681807 + 6 1 0.003666727 -0.003103397 -0.000813034 + 7 1 -0.000455102 -0.000534238 -0.000060824 + 8 1 0.000216103 0.000771275 -0.000295231 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008426439 RMS 0.003731650 + Leave Link 716 at Wed Nov 27 13:36:56 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007677385 RMS 0.002693301 + Search for a local minimum. + Step number 1 out of a maximum of 34 on scan point 27 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .17901D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00947 0.02582 0.05153 0.11082 0.15036 + Eigenvalues --- 0.16502 0.20621 0.21170 0.34285 0.36070 + Eigenvalues --- 0.41035 0.43163 0.43903 0.45431 0.45853 + Eigenvalues --- 0.467331000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-8.63276867D-04 EMin= 9.46921758D-03 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.03576329 RMS(Int)= 0.00207565 + Iteration 2 RMS(Cart)= 0.00183757 RMS(Int)= 0.00079483 + Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00079482 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079482 + Iteration 1 RMS(Cart)= 0.00016073 RMS(Int)= 0.00013115 + Iteration 2 RMS(Cart)= 0.00006205 RMS(Int)= 0.00014577 + Iteration 3 RMS(Cart)= 0.00002461 RMS(Int)= 0.00015813 + Iteration 4 RMS(Cart)= 0.00001016 RMS(Int)= 0.00016378 + Iteration 5 RMS(Cart)= 0.00000441 RMS(Int)= 0.00016617 + Iteration 6 RMS(Cart)= 0.00000202 RMS(Int)= 0.00016717 + Iteration 7 RMS(Cart)= 0.00000097 RMS(Int)= 0.00016760 + ITry= 1 IFail=0 DXMaxC= 1.10D-01 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.69506 -0.00338 0.00000 0.00971 0.00971 2.70477 + R2 1.90970 -0.00198 0.00000 -0.00005 -0.00005 1.90965 + R3 1.91083 -0.00228 0.00000 -0.00168 -0.00168 1.90914 + R4 2.66032 -0.00347 0.00000 -0.00245 -0.00245 2.65787 + R5 1.90637 -0.00120 0.00000 -0.00075 -0.00075 1.90562 + R6 1.92232 0.00046 0.00000 0.00044 0.00044 1.92276 + R7 1.90923 0.00003 0.00000 -0.00060 -0.00060 1.90863 + A1 1.91907 -0.00199 0.00000 -0.02812 -0.02953 1.88954 + A2 1.97777 -0.00206 0.00000 -0.03165 -0.03298 1.94479 + A3 1.95110 -0.00186 0.00000 -0.04175 -0.04445 1.90665 + A4 1.98504 -0.00251 0.00000 -0.01838 -0.01901 1.96604 + A5 1.90870 0.00307 0.00000 0.00167 0.00048 1.90919 + A6 1.91846 -0.00510 0.00000 -0.04366 -0.04443 1.87403 + A7 1.92527 -0.00003 0.00000 0.00227 0.00219 1.92745 + A8 1.87761 -0.00056 0.00000 0.00536 0.00527 1.88288 + A9 1.87329 0.00028 0.00000 0.01092 0.01074 1.88403 + D1 -1.98396 -0.00768 0.00000 0.00000 0.00000 -1.98395 + D2 2.14728 -0.00159 0.00000 0.06863 0.06926 2.21654 + D3 2.10165 -0.00206 0.00000 0.10188 0.10047 2.20213 + D4 -0.05029 0.00403 0.00000 0.17051 0.16973 0.11944 + D5 -0.66895 0.00142 0.00000 0.00000 0.00000 -0.66894 + D6 1.36913 0.00141 0.00000 0.01736 0.01717 1.38630 + D7 1.47767 -0.00024 0.00000 -0.04416 -0.04362 1.43405 + D8 -2.76743 -0.00024 0.00000 -0.02679 -0.02645 -2.79389 + Item Value Threshold Converged? + Maximum Force 0.003468 0.000450 NO + RMS Force 0.001790 0.000300 NO + Maximum Displacement 0.109794 0.001800 NO + RMS Displacement 0.035582 0.001200 NO + Predicted change in Energy=-4.617382D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:36:56 2024, MaxMem= 24159191040 cpu: 0.6 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.207087 -0.167359 0.191978 + 2 7 0 0.085941 0.378674 -0.088298 + 3 7 0 1.038820 -0.611707 -0.387243 + 4 1 0 -1.839327 0.123647 -0.540681 + 5 1 0 -1.558665 0.154863 1.082606 + 6 1 0 0.418694 0.882710 0.719240 + 7 1 0 0.899047 -1.428783 0.202770 + 8 1 0 0.901958 -0.893999 -1.347290 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.431303 0.000000 + 3 N 2.361575 1.406485 0.000000 + 4 H 1.010545 1.994078 2.974561 0.000000 + 5 H 1.010274 2.031216 3.081398 1.647667 0.000000 + 6 H 2.005944 1.008412 1.960138 2.694853 2.138163 + 7 H 2.455017 2.003189 1.017480 3.234417 3.053260 + 8 H 2.710244 1.967394 1.010005 3.033293 3.613748 + 6 7 8 + 6 H 0.000000 + 7 H 2.416709 0.000000 + 8 H 2.767812 1.639722 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.12D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.124799 -0.313944 0.069231 + 2 7 0 0.009951 0.516954 -0.196434 + 3 7 0 1.229870 -0.133614 0.061942 + 4 1 0 -1.590732 -0.503369 -0.807253 + 5 1 0 -1.772583 0.136646 0.700101 + 6 1 0 -0.027108 1.333187 0.394569 + 7 1 0 1.152803 -0.716292 0.892492 + 8 1 0 1.432461 -0.735941 -0.723086 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.0307915 9.8718366 8.9193347 + Leave Link 202 at Wed Nov 27 13:36:56 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.4738554122 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0017568815 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.4720985307 Hartrees. + Leave Link 301 at Wed Nov 27 13:36:56 2024, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.44D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:36:57 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:36:57 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999975 0.007008 0.000989 0.000482 Ang= 0.81 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.269714056352 + Leave Link 401 at Wed Nov 27 13:36:57 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258039. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.204881879151 + DIIS: error= 2.00D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.204881879151 IErMin= 1 ErrMin= 2.00D-03 + ErrMax= 2.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-03 BMatP= 1.13D-03 + IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.817 Goal= None Shift= 0.000 + GapD= 0.817 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.95D-04 MaxDP=5.25D-03 OVMax= 1.38D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -167.206163538642 Delta-E= -0.001281659490 Rises=F Damp=F + DIIS: error= 4.96D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.206163538642 IErMin= 2 ErrMin= 4.96D-04 + ErrMax= 4.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-05 BMatP= 1.13D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03 + Coeff-Com: -0.130D+00 0.113D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.129D+00 0.113D+01 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=9.65D-05 MaxDP=1.90D-03 DE=-1.28D-03 OVMax= 4.64D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.206230379001 Delta-E= -0.000066840359 Rises=F Damp=F + DIIS: error= 1.16D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.206230379001 IErMin= 3 ErrMin= 1.16D-04 + ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-06 BMatP= 2.93D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 + Coeff-Com: -0.376D-01 0.224D+00 0.814D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.376D-01 0.224D+00 0.814D+00 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=2.41D-05 MaxDP=3.69D-04 DE=-6.68D-05 OVMax= 1.16D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -167.206234400290 Delta-E= -0.000004021289 Rises=F Damp=F + DIIS: error= 7.36D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.206234400290 IErMin= 4 ErrMin= 7.36D-05 + ErrMax= 7.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 3.53D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.106D-01-0.142D+00 0.367D+00 0.764D+00 + Coeff: 0.106D-01-0.142D+00 0.367D+00 0.764D+00 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=1.49D-05 MaxDP=2.37D-04 DE=-4.02D-06 OVMax= 6.62D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -167.206235907066 Delta-E= -0.000001506776 Rises=F Damp=F + DIIS: error= 1.50D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.206235907066 IErMin= 5 ErrMin= 1.50D-05 + ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-08 BMatP= 1.36D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.473D-02-0.473D-01 0.370D-01 0.173D+00 0.833D+00 + Coeff: 0.473D-02-0.473D-01 0.370D-01 0.173D+00 0.833D+00 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=4.45D-06 MaxDP=8.18D-05 DE=-1.51D-06 OVMax= 2.00D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -167.206245470553 Delta-E= -0.000009563487 Rises=F Damp=F + DIIS: error= 2.71D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.206245470553 IErMin= 1 ErrMin= 2.71D-05 + ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-08 BMatP= 6.63D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=4.45D-06 MaxDP=8.18D-05 DE=-9.56D-06 OVMax= 9.53D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.206245514828 Delta-E= -0.000000044275 Rises=F Damp=F + DIIS: error= 3.10D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.206245514828 IErMin= 2 ErrMin= 3.10D-06 + ErrMax= 3.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-09 BMatP= 6.63D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.713D-02 0.101D+01 + Coeff: -0.713D-02 0.101D+01 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=8.44D-07 MaxDP=1.59D-05 DE=-4.43D-08 OVMax= 3.96D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.206245517356 Delta-E= -0.000000002528 Rises=F Damp=F + DIIS: error= 2.57D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.206245517356 IErMin= 3 ErrMin= 2.57D-06 + ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 2.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.421D-01 0.473D+00 0.569D+00 + Coeff: -0.421D-01 0.473D+00 0.569D+00 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=3.11D-07 MaxDP=5.39D-06 DE=-2.53D-09 OVMax= 1.48D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -167.206245519139 Delta-E= -0.000000001784 Rises=F Damp=F + DIIS: error= 5.49D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.206245519139 IErMin= 4 ErrMin= 5.49D-07 + ErrMax= 5.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-11 BMatP= 1.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.312D-02-0.100D+00-0.161D-01 0.111D+01 + Coeff: 0.312D-02-0.100D+00-0.161D-01 0.111D+01 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=2.59D-07 MaxDP=5.03D-06 DE=-1.78D-09 OVMax= 1.34D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -167.206245519332 Delta-E= -0.000000000193 Rises=F Damp=F + DIIS: error= 2.85D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -167.206245519332 IErMin= 5 ErrMin= 2.85D-07 + ErrMax= 2.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 4.88D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.878D-02-0.129D+00-0.106D+00 0.495D+00 0.732D+00 + Coeff: 0.878D-02-0.129D+00-0.106D+00 0.495D+00 0.732D+00 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=9.87D-08 MaxDP=1.78D-06 DE=-1.93D-10 OVMax= 5.12D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -167.206245519362 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 6.54D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -167.206245519362 IErMin= 6 ErrMin= 6.54D-08 + ErrMax= 6.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-13 BMatP= 1.78D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-02-0.202D-01-0.249D-01-0.886D-02 0.167D+00 0.885D+00 + Coeff: 0.183D-02-0.202D-01-0.249D-01-0.886D-02 0.167D+00 0.885D+00 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=2.92D-08 MaxDP=5.16D-07 DE=-2.98D-11 OVMax= 1.50D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -167.206245519366 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 2.26D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -167.206245519366 IErMin= 7 ErrMin= 2.26D-08 + ErrMax= 2.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-14 BMatP= 8.08D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.456D-03 0.773D-02 0.512D-02-0.384D-01-0.339D-01 0.116D+00 + Coeff-Com: 0.944D+00 + Coeff: -0.456D-03 0.773D-02 0.512D-02-0.384D-01-0.339D-01 0.116D+00 + Coeff: 0.944D+00 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=5.68D-09 MaxDP=9.17D-08 DE=-4.66D-12 OVMax= 2.79D-07 + + SCF Done: E(RwB97XD) = -167.206245519 A.U. after 12 cycles + NFock= 12 Conv=0.57D-08 -V/T= 2.0043 + KE= 1.664835948108D+02 PE=-5.602391653279D+02 EE= 1.420772264670D+02 + Leave Link 502 at Wed Nov 27 13:36:59 2024, MaxMem= 24159191040 cpu: 37.2 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3686. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 13:36:59 2024, MaxMem= 24159191040 cpu: 2.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 13:36:59 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 13:37:00 2024, MaxMem= 24159191040 cpu: 15.5 + (Enter /usr/local/g09/l716.exe) + Dipole =-6.38681241D-01-6.55735457D-02 2.42622519D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001933516 -0.004934322 -0.000306087 + 2 7 -0.001984775 0.001481081 -0.005429969 + 3 7 0.001865656 0.000580353 0.004439966 + 4 1 -0.000873231 0.003135665 0.001977276 + 5 1 -0.000160680 0.000723180 0.000049410 + 6 1 0.000129064 -0.000381130 0.000387151 + 7 1 -0.000953916 -0.000579079 -0.001048490 + 8 1 0.000044367 -0.000025748 -0.000069259 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005429969 RMS 0.002092124 + Leave Link 716 at Wed Nov 27 13:37:00 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004122560 RMS 0.001228686 + Search for a local minimum. + Step number 2 out of a maximum of 34 on scan point 27 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .22203D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -5.45D-04 DEPred=-4.62D-04 R= 1.18D+00 + TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 1.4626D+00 6.9145D-01 + Trust test= 1.18D+00 RLast= 2.30D-01 DXMaxT set to 8.70D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00771 0.02570 0.05194 0.11480 0.15060 + Eigenvalues --- 0.16579 0.20638 0.21159 0.34242 0.36112 + Eigenvalues --- 0.41193 0.43159 0.43919 0.45490 0.45876 + Eigenvalues --- 0.476481000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-2.73362354D-05 EMin= 7.70629349D-03 + Quartic linear search produced a step of 0.22203. + Iteration 1 RMS(Cart)= 0.01394095 RMS(Int)= 0.00043534 + Iteration 2 RMS(Cart)= 0.00028458 RMS(Int)= 0.00029618 + Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00029618 + Iteration 1 RMS(Cart)= 0.00006670 RMS(Int)= 0.00005568 + Iteration 2 RMS(Cart)= 0.00002750 RMS(Int)= 0.00006197 + Iteration 3 RMS(Cart)= 0.00001187 RMS(Int)= 0.00006768 + Iteration 4 RMS(Cart)= 0.00000538 RMS(Int)= 0.00007053 + Iteration 5 RMS(Cart)= 0.00000255 RMS(Int)= 0.00007186 + Iteration 6 RMS(Cart)= 0.00000125 RMS(Int)= 0.00007247 + Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00007275 + ITry= 1 IFail=0 DXMaxC= 4.58D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.70477 -0.00007 0.00216 0.00633 0.00848 2.71326 + R2 1.90965 0.00002 -0.00001 0.00164 0.00163 1.91128 + R3 1.90914 0.00033 -0.00037 0.00248 0.00211 1.91125 + R4 2.65787 -0.00004 -0.00054 0.00085 0.00031 2.65818 + R5 1.90562 0.00016 -0.00017 0.00109 0.00092 1.90654 + R6 1.92276 -0.00001 0.00010 -0.00010 0.00000 1.92275 + R7 1.90863 0.00007 -0.00013 0.00017 0.00003 1.90866 + A1 1.88954 -0.00076 -0.00656 -0.00436 -0.01144 1.87810 + A2 1.94479 -0.00117 -0.00732 -0.00804 -0.01585 1.92894 + A3 1.90665 -0.00136 -0.00987 -0.00842 -0.01934 1.88731 + A4 1.96604 -0.00054 -0.00422 -0.00190 -0.00635 1.95969 + A5 1.90919 -0.00057 0.00011 -0.00888 -0.00914 1.90005 + A6 1.87403 -0.00136 -0.00986 0.00116 -0.00906 1.86497 + A7 1.92745 -0.00027 0.00049 -0.00056 -0.00009 1.92737 + A8 1.88288 -0.00018 0.00117 0.00012 0.00126 1.88414 + A9 1.88403 -0.00054 0.00238 -0.00077 0.00158 1.88560 + D1 -1.98395 -0.00412 0.00000 0.00000 0.00000 -1.98395 + D2 2.21654 -0.00168 0.01538 0.00576 0.02131 2.23785 + D3 2.20213 -0.00123 0.02231 0.01811 0.03989 2.24202 + D4 0.11944 0.00121 0.03769 0.02387 0.06120 0.18064 + D5 -0.66894 0.00213 0.00000 0.00000 0.00000 -0.66894 + D6 1.38630 0.00123 0.00381 -0.00117 0.00260 1.38890 + D7 1.43405 0.00018 -0.00968 -0.01141 -0.02097 1.41308 + D8 -2.79389 -0.00072 -0.00587 -0.01258 -0.01837 -2.81225 + Item Value Threshold Converged? + Maximum Force 0.000589 0.000450 NO + RMS Force 0.000222 0.000300 YES + Maximum Displacement 0.045800 0.001800 NO + RMS Displacement 0.013907 0.001200 NO + Predicted change in Energy=-4.532521D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Nov 27 13:37:00 2024, MaxMem= 24159191040 cpu: 0.6 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.206860 -0.178029 0.197184 + 2 7 0 0.084621 0.380330 -0.088851 + 3 7 0 1.038268 -0.608641 -0.390767 + 4 1 0 -1.836257 0.114104 -0.538655 + 5 1 0 -1.561066 0.179099 1.074628 + 6 1 0 0.417701 0.867839 0.729237 + 7 1 0 0.902589 -1.425244 0.200850 + 8 1 0 0.900386 -0.891412 -1.350545 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.435793 0.000000 + 3 N 2.360448 1.406649 0.000000 + 4 H 1.011406 1.990722 2.967681 0.000000 + 5 H 1.011390 2.025453 3.086172 1.637876 0.000000 + 6 H 2.004026 1.008899 1.954356 2.693696 2.123482 + 7 H 2.450578 2.003272 1.017477 3.227653 3.067084 + 8 H 2.710141 1.968418 1.010022 3.026457 3.617485 + 6 7 8 + 6 H 0.000000 + 7 H 2.402612 0.000000 + 8 H 2.766485 1.640673 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 8.09D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.124077 -0.317931 0.074234 + 2 7 0 0.010298 0.518299 -0.200382 + 3 7 0 1.229092 -0.133116 0.062029 + 4 1 0 -1.583760 -0.508787 -0.806225 + 5 1 0 -1.781184 0.161998 0.674892 + 6 1 0 -0.025808 1.325692 0.403513 + 7 1 0 1.150910 -0.710234 0.896345 + 8 1 0 1.432655 -0.739432 -0.719692 + --------------------------------------------------------------------- + Rotational constants (GHZ): 42.8667680 9.8806515 8.9183464 + Leave Link 202 at Wed Nov 27 13:37:00 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 138 symmetry adapted cartesian basis functions of A symmetry. + There are 123 symmetry adapted basis functions of A symmetry. + 123 basis functions, 193 primitive gaussians, 138 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 84.4344525218 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0017510189 Hartrees. + Nuclear repulsion after empirical dispersion term = 84.4327015029 Hartrees. + Leave Link 301 at Wed Nov 27 13:37:00 2024, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3684. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 123 RedAO= T EigKep= 1.40D-03 NBF= 123 + NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 138 138 138 138 138 MxSgAt= 8 MxSgA2= 8. + Leave Link 302 at Wed Nov 27 13:37:00 2024, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 27 13:37:00 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999996 0.002643 0.000423 -0.000043 Ang= 0.31 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -160.270282539392 + Leave Link 401 at Wed Nov 27 13:37:01 2024, MaxMem= 24159191040 cpu: 2.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in canonical form, NReq=60258039. + IVT= 78910 IEndB= 78910 NGot= 24159191040 MDV= 24100948629 + LenX= 24100948629 LenY= 24100929144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -167.206053911563 + DIIS: error= 7.75D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.206053911563 IErMin= 1 ErrMin= 7.75D-04 + ErrMax= 7.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 1.81D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.75D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.816 Goal= None Shift= 0.000 + RMSDP=1.18D-04 MaxDP=2.08D-03 OVMax= 5.69D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -167.206262611689 Delta-E= -0.000208700126 Rises=F Damp=F + DIIS: error= 2.00D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.206262611689 IErMin= 2 ErrMin= 2.00D-04 + ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-06 BMatP= 1.81D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 + Coeff-Com: -0.129D+00 0.113D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.128D+00 0.113D+01 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=4.00D-05 MaxDP=7.80D-04 DE=-2.09D-04 OVMax= 1.99D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -167.206273744188 Delta-E= -0.000011132498 Rises=F Damp=F + DIIS: error= 6.50D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.206273744188 IErMin= 3 ErrMin= 6.50D-05 + ErrMax= 6.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-07 BMatP= 5.00D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.502D-01 0.323D+00 0.727D+00 + Coeff: -0.502D-01 0.323D+00 0.727D+00 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=9.71D-06 MaxDP=1.78D-04 DE=-1.11D-05 OVMax= 4.54D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -167.206282991741 Delta-E= -0.000009247553 Rises=F Damp=F + DIIS: error= 3.75D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -167.206282991741 IErMin= 1 ErrMin= 3.75D-05 + ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 2.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=9.71D-06 MaxDP=1.78D-04 DE=-9.25D-06 OVMax= 3.14D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -167.206283158111 Delta-E= -0.000000166370 Rises=F Damp=F + DIIS: error= 2.85D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -167.206283158111 IErMin= 2 ErrMin= 2.85D-05 + ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 2.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.454D+00 0.546D+00 + Coeff: 0.454D+00 0.546D+00 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=2.40D-06 MaxDP=6.22D-05 DE=-1.66D-07 OVMax= 1.05D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -167.206283311226 Delta-E= -0.000000153116 Rises=F Damp=F + DIIS: error= 7.34D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -167.206283311226 IErMin= 3 ErrMin= 7.34D-06 + ErrMax= 7.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-09 BMatP= 1.96D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.993D-01 0.551D-01 0.104D+01 + Coeff: -0.993D-01 0.551D-01 0.104D+01 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=1.95D-06 MaxDP=3.42D-05 DE=-1.53D-07 OVMax= 9.66D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -167.206283325757 Delta-E= -0.000000014530 Rises=F Damp=F + DIIS: error= 1.71D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -167.206283325757 IErMin= 4 ErrMin= 1.71D-06 + ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-10 BMatP= 6.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.515D-01-0.108D-01 0.293D+00 0.770D+00 + Coeff: -0.515D-01-0.108D-01 0.293D+00 0.770D+00 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=5.39D-07 MaxDP=1.01D-05 DE=-1.45D-08 OVMax= 2.66D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -167.185255971679 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 9.63D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -167.185255971679 IErMin= 8 ErrMin= 9.63D-09 + ErrMax= 9.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-15 BMatP= 2.08D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.249D-04-0.175D-04 0.149D-02 0.324D-02-0.153D-01-0.431D-01 + Coeff-Com: -0.374D-01 0.109D+01 + Coeff: -0.249D-04-0.175D-04 0.149D-02 0.324D-02-0.153D-01-0.431D-01 + Coeff: -0.374D-01 0.109D+01 + Gap= 0.372 Goal= None Shift= 0.000 + RMSDP=4.52D-09 MaxDP=7.06D-08 DE=-4.55D-13 OVMax= 2.07D-07 + + SCF Done: E(RwB97XD) = -167.185255972 A.U. after 8 cycles + NFock= 8 Conv=0.45D-08 -V/T= 2.0044 + KE= 1.664597849663D+02 PE=-5.603815501640D+02 EE= 1.420880900226D+02 + Leave Link 502 at Wed Nov 27 20:47:05 2024, MaxMem= 24159191040 cpu: 29.3 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 1431 NPrTT= 4176 LenC2= 1427 LenP2D= 3688. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Wed Nov 27 20:47:05 2024, MaxMem= 24159191040 cpu: 2.6 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Nov 27 20:47:05 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Wed Nov 27 20:47:06 2024, MaxMem= 24159191040 cpu: 13.0 + (Enter /usr/local/g09/l716.exe) + Dipole = 2.96699253D-05-5.15825802D-03 1.54021540D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.012549391 0.004662214 0.010275900 + 2 7 -0.010066227 -0.003043240 -0.014969236 + 3 7 0.006225477 0.006946752 0.014053394 + 4 1 -0.006870457 -0.003373082 -0.003178155 + 5 1 -0.000002837 0.000011771 -0.000000534 + 6 1 0.000008862 -0.000010000 -0.000000613 + 7 1 -0.001844684 -0.005190736 -0.006183163 + 8 1 0.000000475 -0.000003679 0.000002408 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.014969236 RMS 0.006586785 + Leave Link 716 at Wed Nov 27 20:47:06 2024, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009130677 RMS 0.003363081 + Search for a local minimum. + Step number 4 out of a maximum of 34 on scan point 2116 out of 2116 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .10424D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -2.92D-07 DEPred=-2.98D-07 R= 9.81D-01 + Trust test= 9.81D-01 RLast= 2.18D-03 DXMaxT set to 8.36D-01 + ITU= 0 1 1 0 + Eigenvalues --- 0.01624 0.01856 0.05389 0.12065 0.16058 + Eigenvalues --- 0.16814 0.19396 0.21964 0.33518 0.39168 + Eigenvalues --- 0.43808 0.44898 0.45405 0.46928 0.47083 + Eigenvalues --- 0.494981000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 + RFO step: Lambda=-8.58820921D-06. + NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 1.50D-05 SmlDif= 1.00D-05 + RMS Error= 0.1080096640D-03 NUsed= 3 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 0.98100 0.01646 0.00254 + Iteration 1 RMS(Cart)= 0.00007386 RMS(Int)= 0.00000167 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 + Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000079 + ITry= 1 IFail=0 DXMaxC= 2.02D-04 DCOld= 1.00D+10 DXMaxT= 8.36D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.70236 0.00002 0.00000 0.00003 0.00002 2.70238 + R2 1.92546 0.00001 0.00000 0.00002 0.00002 1.92548 + R3 1.90609 0.00000 0.00000 0.00000 0.00000 1.90608 + R4 2.70237 0.00000 0.00000 0.00001 0.00001 2.70238 + R5 1.93279 0.00000 0.00000 0.00000 0.00000 1.93279 + R6 1.92549 0.00000 0.00000 0.00000 0.00000 1.92548 + R7 1.90608 0.00000 0.00000 0.00000 0.00000 1.90609 + A1 1.94045 -0.00138 0.00002 0.00006 0.00007 1.94053 + A2 1.89713 -0.00144 0.00000 0.00009 0.00009 1.89722 + A3 1.93356 -0.00272 0.00003 -0.00007 -0.00004 1.93352 + A4 1.86392 0.00167 -0.00001 -0.00007 -0.00007 1.86385 + A5 1.85733 0.00302 0.00000 0.00010 0.00010 1.85743 + A6 1.85744 0.00300 -0.00001 0.00000 -0.00001 1.85743 + A7 1.94053 -0.00140 -0.00001 -0.00001 -0.00001 1.94051 + A8 1.89724 -0.00146 0.00000 0.00000 0.00000 1.89724 + A9 1.93345 -0.00271 -0.00001 0.00004 0.00004 1.93349 + D1 0.66895 0.00912 0.00000 0.00000 0.00000 0.66895 + D2 -1.30989 0.00358 0.00001 -0.00001 0.00000 -1.30989 + D3 2.80176 0.00386 0.00005 0.00002 0.00006 2.80183 + D4 0.82293 -0.00169 0.00006 0.00000 0.00006 0.82299 + D5 -0.66894 -0.00913 0.00000 0.00000 0.00000 -0.66895 + D6 -2.80175 -0.00386 0.00001 -0.00006 -0.00004 -2.80179 + D7 1.30982 -0.00357 0.00000 0.00008 0.00008 1.30990 + D8 -0.82299 0.00170 0.00001 0.00003 0.00004 -0.82295 + Item Value Threshold Converged? + Maximum Force 0.000030 0.000450 YES + RMS Force 0.000010 0.000300 YES + Maximum Displacement 0.000202 0.001800 YES + RMS Displacement 0.000074 0.001200 YES + Predicted change in Energy=-3.055817D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.43 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.0189 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.0087 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.43 -DE/DX = 0.0 ! + ! R5 R(2,6) 1.0228 -DE/DX = 0.0 ! + ! R6 R(3,7) 1.0189 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0087 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 111.1797 -DE/DX = -0.0014 ! + ! A2 A(2,1,5) 108.6974 -DE/DX = -0.0014 ! + ! A3 A(4,1,5) 110.7847 -DE/DX = -0.0027 ! + ! A4 A(1,2,3) 106.7949 -DE/DX = 0.0017 ! + ! A5 A(1,2,6) 106.4174 -DE/DX = 0.003 ! + ! A6 A(3,2,6) 106.4233 -DE/DX = 0.003 ! + ! A7 A(2,3,7) 111.1839 -DE/DX = -0.0014 ! + ! A8 A(2,3,8) 108.7038 -DE/DX = -0.0015 ! + ! A9 A(7,3,8) 110.7787 -DE/DX = -0.0027 ! + ! D1 D(4,1,2,3) 38.3278 -DE/DX = 0.0091 ! + ! D2 D(4,1,2,6) -75.0512 -DE/DX = 0.0036 ! + ! D3 D(5,1,2,3) 160.5292 -DE/DX = 0.0039 ! + ! D4 D(5,1,2,6) 47.1502 -DE/DX = -0.0017 ! + ! D5 D(1,2,3,7) -38.3277 -DE/DX = -0.0091 ! + ! D6 D(1,2,3,8) -160.5286 -DE/DX = -0.0039 ! + ! D7 D(6,2,3,7) 75.0473 -DE/DX = -0.0036 ! + ! D8 D(6,2,3,8) -47.1536 -DE/DX = 0.0017 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Summary of Optimized Potential Surface Scan + 1 2 3 4 5 + Eigenvalues -- -167.20970-167.20943-167.20858-167.20714-167.20517 + R1 1.40998 1.40692 1.40541 1.40556 1.40811 + R2 1.01864 1.01838 1.01775 1.01677 1.01564 + R3 1.01090 1.00987 1.00883 1.00778 1.00692 + R4 1.40998 1.41046 1.41058 1.41035 1.40975 + R5 1.00827 1.00790 1.00755 1.00726 1.00715 + R6 1.01864 1.01862 1.01858 1.01854 1.01854 + R7 1.01090 1.01066 1.01042 1.01016 1.00990 + A1 111.80742 112.35302 112.87249 113.36002 113.69896 + A2 108.62240 109.13923 109.63535 110.11591 110.46703 + A3 108.31760 109.35486 110.43588 111.50466 112.38553 + A4 116.90639 117.05488 117.12209 117.11838 116.99512 + A5 107.42846 107.79770 108.10072 108.31040 108.36171 + A6 107.42846 107.94952 108.47051 108.92419 109.25091 + A7 111.80742 111.77701 111.78411 111.83497 111.94075 + A8 108.62240 108.54639 108.46217 108.39332 108.34975 + A9 108.31760 108.38441 108.49284 108.62896 108.79262 + D1 38.32773 46.32779 54.32777 62.32775 70.32770 + D2 -82.42562 -75.50187 -68.48637 -61.26461 -53.65578 + D3 -81.14707 -75.14013 -69.23566 -63.36518 -57.10021 + D4 158.09957 163.03021 167.95021 173.04246 178.91632 + D5 -38.32773 -38.32776 -38.32776 -38.32780 -38.32774 + D6 81.14707 81.16184 81.24577 81.40063 81.64005 + D7 82.42562 83.42291 84.29617 84.95140 85.20265 + D8 -158.09957-157.08749-156.13030-155.32017-154.82956 + 6 7 8 9 10 + Eigenvalues -- -167.20276-167.20010-167.19752-167.19544-167.19417 + R1 1.41343 1.42297 1.43616 1.44925 1.45878 + R2 1.01450 1.01387 1.01397 1.01447 1.01505 + R3 1.00639 1.00673 1.00828 1.01069 1.01376 + R4 1.40867 1.40691 1.40462 1.40220 1.40090 + R5 1.00728 1.00781 1.00868 1.00967 1.01068 + R6 1.01858 1.01868 1.01884 1.01910 1.01947 + R7 1.00965 1.00946 1.00941 1.00956 1.00991 + A1 113.78244 113.29167 112.15329 110.73194 109.44832 + A2 110.59997 110.24592 109.41500 108.48754 107.85597 + A3 112.91938 112.65073 111.34661 109.42831 107.35704 + A4 116.71361 116.22392 115.58458 114.90884 114.24828 + A5 108.25236 107.95386 107.61421 107.41529 107.37699 + A6 109.36951 109.17588 108.60242 107.80233 106.80630 + A7 112.10179 112.34241 112.62281 112.83341 112.84214 + A8 108.34494 108.40363 108.51304 108.61469 108.65233 + A9 108.98046 109.18794 109.32335 109.29112 109.04190 + D1 78.32780 86.32780 94.32762 102.32787 110.32765 + D2 -45.51580 -36.66333 -27.21193 -17.60244 -7.91703 + D3 -50.00929 -40.94976 -29.74312 -17.77572 -6.16852 + D4 -173.85289-163.94089-151.28267-137.70604-124.41320 + D5 -38.32766 -38.32764 -38.32771 -38.32761 -38.32770 + D6 81.97004 82.41923 82.84270 83.00891 82.72557 + D7 84.94222 84.02346 82.67978 81.38841 80.24142 + D8 -154.76007-155.22967-156.14981-157.27507-158.70531 + 11 12 13 14 15 + Eigenvalues -- -167.19383-167.19436-167.19555-167.19718-167.19900 + R1 1.46378 1.46396 1.46130 1.45689 1.45174 + R2 1.01575 1.01623 1.01653 1.01653 1.01637 + R3 1.01689 1.01973 1.02208 1.02367 1.02461 + R4 1.39983 1.39961 1.39985 1.40028 1.40085 + R5 1.01161 1.01251 1.01333 1.01400 1.01443 + R6 1.01990 1.02026 1.02046 1.02049 1.02035 + R7 1.01034 1.01077 1.01114 1.01142 1.01163 + A1 108.34431 107.56654 107.07379 106.71595 106.51065 + A2 107.38486 107.18416 107.19653 107.41833 107.73597 + A3 105.52516 104.21867 103.47263 103.26248 103.36095 + A4 113.62123 113.02978 112.45680 111.94245 111.61529 + A5 107.52000 107.75129 108.05396 108.36014 108.75730 + A6 106.01802 105.37914 104.94494 104.73120 104.70579 + A7 112.73722 112.52812 112.29759 112.06963 111.87439 + A8 108.64443 108.57191 108.46023 108.32300 108.16785 + A9 108.70378 108.33298 107.99514 107.71494 107.47997 + D1 118.32784 126.32783 134.32779 142.32772 150.32776 + D2 1.33482 10.30938 18.97237 27.33209 35.30781 + D3 4.79321 14.76158 23.82929 32.12970 39.97167 + D4 -112.19981-101.25687 -91.52612 -82.86593 -75.04828 + D5 -38.32766 -38.32770 -38.32765 -38.32761 -38.32774 + D6 82.22623 81.57948 80.94143 80.36713 79.86303 + D7 79.53744 79.09262 78.89236 78.86950 79.16208 + D8 -159.90867-161.00020-161.83855-162.43576-162.64715 + 16 17 18 19 20 + Eigenvalues -- -167.20084-167.20258-167.20412-167.20544-167.20652 + R1 1.44639 1.44090 1.43651 1.43194 1.42769 + R2 1.01589 1.01519 1.01432 1.01336 1.01241 + R3 1.02495 1.02447 1.02326 1.02182 1.02021 + R4 1.40152 1.40265 1.40405 1.40516 1.40622 + R5 1.01477 1.01470 1.01445 1.01397 1.01329 + R6 1.02002 1.01960 1.01907 1.01855 1.01806 + R7 1.01178 1.01183 1.01182 1.01178 1.01169 + A1 106.44327 106.56867 106.73025 106.99471 107.35576 + A2 108.15176 108.78585 109.46687 110.16724 110.84565 + A3 103.74722 104.44394 105.12683 105.88355 106.64608 + A4 111.42284 111.38173 111.49045 111.75004 112.08890 + A5 109.14762 109.52599 109.89312 110.25622 110.60288 + A6 104.81242 104.96283 105.07798 105.31602 105.59127 + A7 111.71029 111.53361 111.38135 111.24686 111.10805 + A8 108.00875 107.84389 107.69805 107.58714 107.51343 + A9 107.29613 107.15816 107.08042 107.02079 106.99852 + D1 158.32771 166.32767 174.32773-177.67227-169.67227 + D2 43.05398 50.66683 58.23783 65.56032 72.78251 + D3 47.38038 54.23644 61.04544 67.67463 74.21428 + D4 -67.89334 -61.42440 -55.04446 -49.09278 -43.33094 + D5 -38.32775 -38.32783 -38.32780 -38.32776 -38.32775 + D6 79.44275 79.07190 78.80332 78.58991 78.44285 + D7 79.59069 80.10801 80.67154 81.39114 82.17064 + D8 -162.63881-162.49225-162.19735-161.69119-161.05875 + 21 22 23 24 25 + Eigenvalues -- -167.20734-167.20788-167.20812-167.20804-167.20765 + R1 1.42394 1.42083 1.41868 1.41801 1.42013 + R2 1.01147 1.01065 1.00997 1.00952 1.00956 + R3 1.01838 1.01659 1.01475 1.01309 1.01177 + R4 1.40713 1.40785 1.40833 1.40850 1.40831 + R5 1.01250 1.01160 1.01070 1.00982 1.00911 + R6 1.01762 1.01731 1.01707 1.01698 1.01703 + R7 1.01156 1.01138 1.01115 1.01088 1.01059 + A1 107.73295 108.18945 108.56340 108.88894 108.90324 + A2 111.47504 112.04345 112.47589 112.75793 112.63612 + A3 107.42073 108.15030 108.84439 109.39731 109.62227 + A4 112.49430 112.85567 113.19249 113.36967 113.34952 + A5 110.88328 111.10098 111.19787 111.14306 110.80227 + A6 105.89679 106.21959 106.56370 106.87547 107.12099 + A7 110.97974 110.85546 110.74624 110.64673 110.56246 + A8 107.47325 107.46180 107.48625 107.54210 107.63565 + A9 107.01384 107.05800 107.15425 107.28905 107.47351 + D1 -161.67225-153.67225-145.67222-137.67223-129.67218 + D2 79.94920 87.14758 94.40596 101.91870 109.86261 + D3 80.70997 87.19727 93.81879 100.71399 108.49890 + D4 -37.66858 -31.98290 -26.10303 -19.69508 -11.96630 + D5 -38.32775 -38.32777 -38.32779 -38.32773 -38.32769 + D6 78.36745 78.34611 78.41649 78.55664 78.78655 + D7 82.94379 83.64367 84.20895 84.47152 84.20219 + D8 -160.36100-159.68245-159.04676-158.64411-158.68357 + 26 27 28 29 30 + Eigenvalues -- -167.20701-167.20628-167.20568-167.20527-167.20498 + R1 1.42610 1.43579 1.44594 1.45336 1.45825 + R2 1.01016 1.01141 1.01300 1.01434 1.01526 + R3 1.01111 1.01139 1.01287 1.01439 1.01564 + R4 1.40776 1.40665 1.40569 1.40481 1.40385 + R5 1.00877 1.00890 1.00971 1.01058 1.01131 + R6 1.01720 1.01748 1.01768 1.01788 1.01805 + R7 1.01029 1.01002 1.00989 1.00983 1.00983 + A1 108.52079 107.60711 106.67032 105.91137 105.32365 + A2 111.94503 110.51989 108.85253 107.43882 106.47020 + A3 109.27246 108.13493 106.76209 105.63359 104.92368 + A4 112.99325 112.28173 111.52863 110.90906 110.45142 + A5 110.04241 108.86460 107.46051 106.26777 105.42036 + A6 107.14900 106.85489 106.45415 106.06356 105.82512 + A7 110.48149 110.42990 110.41389 110.45275 110.55025 + A8 107.76272 107.95329 108.18802 108.40519 108.59105 + A9 107.71321 108.03712 108.37116 108.67899 108.94703 + D1 -121.67215-113.67218-105.67213 -97.67214 -89.67214 + D2 118.60827 128.21941 138.01446 147.49026 156.45069 + D3 117.64702 128.45847 139.47027 149.79155 159.26069 + D4 -2.07256 10.35006 23.15687 34.95394 45.38352 + D5 -38.32765 -38.32762 -38.32762 -38.32765 -38.32768 + D6 79.10444 79.57837 80.11347 80.64161 81.14103 + D7 83.04191 80.96367 78.59805 76.63747 75.29224 + D8 -159.52601-161.13034-162.96086-164.39327-165.23905 + 31 32 33 34 35 + Eigenvalues -- -167.20474-167.20448-167.20417-167.20383-167.20350 + R1 1.46123 1.46384 1.46539 1.46635 1.46627 + R2 1.01580 1.01613 1.01608 1.01578 1.01542 + R3 1.01644 1.01687 1.01690 1.01675 1.01632 + R4 1.40295 1.40190 1.40104 1.40033 1.39999 + R5 1.01185 1.01215 1.01222 1.01217 1.01191 + R6 1.01818 1.01834 1.01840 1.01841 1.01835 + R7 1.00987 1.00992 1.00997 1.01004 1.01010 + A1 104.93986 104.63559 104.47074 104.45047 104.70411 + A2 105.84395 105.42596 105.24859 105.23541 105.21675 + A3 104.56698 104.42604 104.44952 104.56431 104.67054 + A4 110.15598 109.94757 109.95551 110.12422 110.58676 + A5 104.86602 104.46117 104.23600 104.15004 104.09943 + A6 105.66400 105.62085 105.56353 105.50715 105.43088 + A7 110.71207 110.91872 111.16975 111.45572 111.75009 + A8 108.73855 108.86700 108.98377 109.08962 109.16086 + A9 109.17182 109.35342 109.51504 109.64142 109.68584 + D1 -81.67234 -73.67236 -65.67218 -57.67219 -49.67219 + D2 165.06153 173.40875-178.41576-170.38005-162.46486 + D3 168.06552 176.50159-175.39427-167.50803-159.71549 + D4 54.79939 63.58270 71.86215 79.78411 87.49184 + D5 -38.32762 -38.32760 -38.32773 -38.32773 -38.32771 + D6 81.60702 82.03997 82.47329 82.88336 83.17780 + D7 74.42570 73.84056 73.55516 73.50273 73.61212 + D8 -165.63967-165.79187-165.64382-165.28619-164.88236 + 36 37 38 39 40 + Eigenvalues -- -167.20324-167.20314-167.20329-167.20375-167.20451 + R1 1.46568 1.46350 1.45997 1.45490 1.44854 + R2 1.01492 1.01470 1.01460 1.01482 1.01517 + R3 1.01597 1.01546 1.01501 1.01469 1.01426 + R4 1.39977 1.40020 1.40087 1.40193 1.40314 + R5 1.01166 1.01127 1.01088 1.01053 1.01017 + R6 1.01822 1.01811 1.01800 1.01796 1.01798 + R7 1.01015 1.01026 1.01036 1.01052 1.01067 + A1 105.00835 105.60794 106.28293 107.07517 107.86823 + A2 105.33295 105.41109 105.55784 105.78173 106.08276 + A3 104.77253 104.77470 104.77924 104.77907 104.87780 + A4 111.12051 111.91012 112.72807 113.58817 114.39276 + A5 104.15468 104.22190 104.36333 104.59092 104.89446 + A6 105.36596 105.28571 105.24566 105.23279 105.28650 + A7 112.04001 112.24598 112.41233 112.46218 112.46581 + A8 109.24774 109.26493 109.28364 109.26413 109.22612 + A9 109.73559 109.62747 109.50713 109.30908 109.10084 + D1 -41.67219 -33.67216 -25.67217 -17.67218 -9.67215 + D2 -154.65026-146.94299-139.34795-131.87159-124.51701 + D3 -151.99088-144.26125-136.59966-129.02574-121.61638 + D4 95.03105 102.46792 109.72456 116.77485 123.53876 + D5 -38.32771 -38.32769 -38.32769 -38.32765 -38.32768 + D6 83.49078 83.50244 83.47357 83.24152 82.95324 + D7 73.88346 74.28120 74.80937 75.48798 76.28768 + D8 -164.29805-163.88866-163.38937-162.94285-162.43141 + 41 42 43 44 45 + Eigenvalues -- -167.20551-167.20664-167.20778-167.20877-167.20945 + R1 1.44134 1.43389 1.42661 1.42004 1.41435 + R2 1.01584 1.01658 1.01737 1.01805 1.01850 + R3 1.01393 1.01350 1.01301 1.01241 1.01170 + R4 1.40453 1.40590 1.40724 1.40837 1.40937 + R5 1.00987 1.00957 1.00928 1.00897 1.00863 + R6 1.01808 1.01823 1.01838 1.01852 1.01860 + R7 1.01083 1.01096 1.01105 1.01106 1.01100 + A1 108.66565 109.39988 110.09112 110.69947 111.28506 + A2 106.43891 106.83680 107.27021 107.70921 108.17575 + A3 105.06976 105.41253 105.91385 106.57317 107.38796 + A4 115.10106 115.68299 116.14999 116.49553 116.75670 + A5 105.25934 105.67016 106.11811 106.56506 107.01558 + A6 105.42452 105.65942 105.98119 106.39700 106.87404 + A7 112.38270 112.26813 112.13119 112.00420 111.89125 + A8 109.16115 109.07613 108.97477 108.86207 108.75100 + A9 108.87384 108.66397 108.49084 108.36906 108.31262 + D1 -1.67212 6.32780 14.32786 22.32784 30.32783 + D2 -117.28174-110.15793-103.13333 -96.18473 -89.29267 + D3 -114.36546-107.30990-100.47260 -93.82379 -87.41258 + D4 130.02492 136.20436 142.06622 147.66364 152.96691 + D5 -38.32769 -38.32768 -38.32772 -38.32774 -38.32776 + D6 82.56670 82.17010 81.79716 81.49006 81.27642 + D7 77.18718 78.16410 79.20913 80.27618 81.36848 + D8 -161.91843-161.33812-160.66599-159.90602-159.02734 + 46 47 48 49 50 + Eigenvalues -- -167.20970-167.20945-167.20915-167.20841-167.20737 + R1 1.40997 1.40930 1.41363 1.41912 1.42558 + R2 1.01863 1.01857 1.01851 1.01811 1.01749 + R3 1.01083 1.01107 1.01188 1.01264 1.01328 + R4 1.41000 1.41438 1.41363 1.41260 1.41142 + R5 1.00828 1.00872 1.00897 1.00927 1.00951 + R6 1.01865 1.01854 1.01854 1.01853 1.01848 + R7 1.01086 1.01173 1.01189 1.01199 1.01202 + A1 111.82086 111.85808 111.39174 110.85721 110.25959 + A2 108.63481 108.72976 108.28121 107.81532 107.36103 + A3 108.32476 108.30198 107.34281 106.49073 105.78471 + A4 116.93783 116.77058 116.62023 116.42552 116.13132 + A5 107.41401 106.84849 106.48866 106.04255 105.62019 + A6 107.41437 107.01265 106.48499 106.01358 105.62672 + A7 111.81550 111.29610 111.38213 111.52548 111.66728 + A8 108.64286 108.18527 108.26853 108.36195 108.43827 + A9 108.31575 107.41277 107.32695 107.33048 107.38370 + D1 38.32777 38.32784 30.32774 22.32776 14.32779 + D2 -82.41695 -81.35420 -88.31715 -95.28126-102.33248 + D3 -81.17222 -81.22873 -87.48414 -93.87226-100.45624 + D4 158.08306 159.08923 153.87097 148.51872 142.88349 + D5 -38.32773 -30.32770 -30.32761 -30.32757 -30.32757 + D6 81.16305 87.45514 87.45152 87.59717 87.79344 + D7 82.41681 89.26651 88.31927 87.29735 86.32906 + D8 -158.09241-152.95065-153.90160-154.77791-155.54993 + 51 52 53 54 55 + Eigenvalues -- -167.20619-167.20502-167.20401-167.20328-167.20287 + R1 1.43277 1.44023 1.44744 1.45375 1.45885 + R2 1.01675 1.01597 1.01533 1.01490 1.01475 + R3 1.01378 1.01414 1.01446 1.01477 1.01511 + R4 1.40997 1.40864 1.40733 1.40611 1.40512 + R5 1.00978 1.01005 1.01036 1.01070 1.01109 + R6 1.01838 1.01828 1.01821 1.01821 1.01828 + R7 1.01197 1.01187 1.01171 1.01155 1.01139 + A1 109.59804 108.87542 108.08539 107.26705 106.46758 + A2 106.92209 106.52124 106.16923 105.88701 105.67593 + A3 105.25421 104.90325 104.71186 104.65052 104.67358 + A4 115.70782 115.13433 114.42233 113.59848 112.70023 + A5 105.17168 104.77238 104.41156 104.10968 103.90578 + A6 105.31661 105.08703 104.95023 104.90095 104.91609 + A7 111.82286 111.94475 112.01756 112.01682 111.92655 + A8 108.51533 108.55654 108.58298 108.59254 108.58724 + A9 107.50669 107.66443 107.85868 108.06281 108.26386 + D1 6.32777 -1.67220 -9.67217 -17.67217 -25.67212 + D2 -109.41339-116.57333-123.82834-131.19751-138.68942 + D3 -107.26578-114.31105-121.56346-129.00870-136.60699 + D4 136.99307 130.78782 124.28036 117.46596 110.37571 + D5 -30.32771 -30.32776 -30.32775 -30.32775 -30.32773 + D6 88.08566 88.37974 88.68125 88.94002 89.13063 + D7 85.33138 84.39189 83.51141 82.72196 82.06917 + D8 -156.25525-156.90061-157.47959-158.01027-158.47247 + 56 57 58 59 60 + Eigenvalues -- -167.20281-167.20301-167.20339-167.20384-167.20429 + R1 1.46229 1.46439 1.46511 1.46479 1.46397 + R2 1.01484 1.01520 1.01562 1.01601 1.01627 + R3 1.01546 1.01590 1.01629 1.01662 1.01680 + R4 1.40442 1.40406 1.40404 1.40437 1.40491 + R5 1.01149 1.01189 1.01225 1.01249 1.01262 + R6 1.01841 1.01858 1.01873 1.01881 1.01884 + R7 1.01125 1.01114 1.01104 1.01096 1.01087 + A1 105.76343 105.17048 104.78971 104.58490 104.59445 + A2 105.50764 105.42748 105.34795 105.34108 105.36147 + A3 104.71821 104.74014 104.72074 104.64404 104.57509 + A4 111.80971 110.98311 110.33129 109.85877 109.62899 + A5 103.75297 103.68526 103.64929 103.69727 103.77510 + A6 104.97853 105.06859 105.15607 105.24009 105.29537 + A7 111.74311 111.47935 111.15737 110.81492 110.49698 + A8 108.56371 108.53289 108.49070 108.43675 108.37181 + A9 108.42428 108.54467 108.60429 108.60765 108.55405 + D1 -33.67214 -41.67218 -49.67217 -57.67221 -65.67222 + D2 -146.28747-154.00366-161.81407-169.73942-177.74617 + D3 -144.29970-152.05560-159.85396-167.68722-175.62253 + D4 103.08497 95.61292 88.00414 80.24557 72.30352 + D5 -30.32774 -30.32772 -30.32776 -30.32774 -30.32775 + D6 89.20172 89.16988 89.02177 88.78757 88.49494 + D7 81.51960 81.12125 80.83949 80.73208 80.74937 + D8 -158.95093-159.38115-159.81099-160.15261-160.42794 + 61 62 63 64 65 + Eigenvalues -- -167.20468-167.20500-167.20528-167.20557-167.20595 + R1 1.46239 1.46020 1.45699 1.45239 1.44568 + R2 1.01627 1.01602 1.01546 1.01452 1.01331 + R3 1.01666 1.01626 1.01548 1.01427 1.01288 + R4 1.40569 1.40661 1.40764 1.40869 1.40971 + R5 1.01254 1.01227 1.01177 1.01106 1.01020 + R6 1.01878 1.01863 1.01840 1.01813 1.01781 + R7 1.01078 1.01072 1.01068 1.01068 1.01073 + A1 104.76876 105.07947 105.51869 106.07634 106.78932 + A2 105.51652 105.86158 106.43488 107.37885 108.64859 + A3 104.58085 104.69533 105.01332 105.65076 106.62870 + A4 109.59058 109.74739 110.06018 110.51662 111.10476 + A5 103.97685 104.31449 104.85850 105.67180 106.76185 + A6 105.35235 105.41380 105.51924 105.70226 106.02470 + A7 110.20998 109.97403 109.78441 109.67093 109.61591 + A8 108.29331 108.20620 108.09720 107.95820 107.79602 + A9 108.46169 108.32454 108.14724 107.92427 107.66567 + D1 -73.67217 -81.67218 -89.67217 -97.67216-105.67211 + D2 174.10692 165.80540 157.27529 148.42963 139.15958 + D3 176.24446 167.86003 159.09213 149.72276 139.66390 + D4 64.02355 55.33760 46.03960 35.82455 24.49559 + D5 -30.32780 -30.32779 -30.32773 -30.32771 -30.32769 + D6 88.16876 87.81644 87.43283 87.02296 86.59244 + D7 80.99179 81.47839 82.29890 83.55119 85.29739 + D8 -160.51165-160.37737-159.94054-159.09814-157.78248 + 66 67 68 69 70 + Eigenvalues -- -167.20647-167.20710-167.20765-167.20797-167.20797 + R1 1.43644 1.42698 1.42109 1.41888 1.41916 + R2 1.01176 1.01047 1.00980 1.00975 1.01009 + R3 1.01153 1.01104 1.01162 1.01290 1.01454 + R4 1.41086 1.41177 1.41249 1.41257 1.41237 + R5 1.00947 1.00915 1.00944 1.01007 1.01088 + R6 1.01745 1.01710 1.01685 1.01671 1.01672 + R7 1.01086 1.01109 1.01136 1.01162 1.01185 + A1 107.67091 108.52086 108.91156 108.89288 108.61868 + A2 110.23472 111.61463 112.34202 112.46729 112.25520 + A3 107.92381 109.02457 109.41366 109.20456 108.67157 + A4 111.85045 112.54908 112.93100 113.00809 112.87773 + A5 108.06923 109.29878 110.05039 110.45529 110.58746 + A6 106.39657 106.70130 106.69098 106.51732 106.23157 + A7 109.63457 109.70225 109.80473 109.93987 110.08698 + A8 107.59721 107.43677 107.31847 107.26032 107.21911 + A9 107.34883 107.04057 106.78667 106.60349 106.45589 + D1 -113.67217-121.67220-129.67239-137.67235-145.67227 + D2 129.53684 119.96231 111.22500 103.11499 95.47363 + D3 128.83280 118.16124 108.95019 101.14557 94.13704 + D4 12.04182 -0.20425 -10.15242 -18.06709 -24.71706 + D5 -30.32766 -30.32769 -30.32763 -30.32758 -30.32762 + D6 86.11439 85.69563 85.38344 85.20487 85.08355 + D7 87.46885 89.55286 90.70250 91.13533 91.02787 + D8 -156.08910-154.42382-153.58643-153.33222-153.56096 + 71 72 73 74 75 + Eigenvalues -- -167.20767-167.20707-167.20619-167.20506-167.20369 + R1 1.42109 1.42400 1.42767 1.43175 1.43613 + R2 1.01069 1.01147 1.01235 1.01333 1.01425 + R3 1.01634 1.01820 1.01999 1.02166 1.02308 + R4 1.41187 1.41116 1.41027 1.40923 1.40811 + R5 1.01176 1.01263 1.01342 1.01411 1.01459 + R6 1.01686 1.01713 1.01752 1.01799 1.01850 + R7 1.01204 1.01220 1.01231 1.01238 1.01240 + A1 108.21828 107.78129 107.34355 106.96336 106.65701 + A2 111.84433 111.30974 110.69308 110.02846 109.38231 + A3 107.99138 107.24849 106.50034 105.72425 104.96541 + A4 112.61768 112.28674 111.92383 111.60057 111.36909 + A5 110.54634 110.37895 110.10204 109.77975 109.43350 + A6 105.91913 105.60640 105.31167 105.05031 104.80547 + A7 110.24931 110.40921 110.58164 110.75473 110.93629 + A8 107.20203 107.20379 107.23541 107.29433 107.38636 + A9 106.34908 106.27127 106.22789 106.21027 106.24009 + D1 -153.67226-161.67226-169.67226-177.67226 174.32771 + D2 88.06796 80.78475 73.55683 66.27619 58.92192 + D3 87.49403 80.98291 74.47664 67.94892 61.31092 + D4 -30.76575 -36.56008 -42.29427 -48.10263 -54.09488 + D5 -30.32754 -30.32759 -30.32753 -30.32759 -30.32760 + D6 85.03164 85.02317 85.07916 85.18213 85.36632 + D7 90.61623 90.01913 89.29709 88.57737 87.89916 + D8 -154.02459-154.63011-155.29622-155.91292-156.40692 + 76 77 78 79 80 + Eigenvalues -- -167.20210-167.20032-167.19843-167.19656-167.19490 + R1 1.44109 1.44598 1.45117 1.45612 1.46036 + R2 1.01515 1.01579 1.01621 1.01636 1.01619 + R3 1.02420 1.02466 1.02461 1.02367 1.02199 + R4 1.40701 1.40597 1.40500 1.40435 1.40394 + R5 1.01491 1.01490 1.01470 1.01423 1.01357 + R6 1.01901 1.01947 1.01988 1.02012 1.02024 + R7 1.01239 1.01235 1.01227 1.01212 1.01190 + A1 106.45154 106.35193 106.34899 106.53063 106.85549 + A2 108.73489 108.21563 107.80091 107.49186 107.36971 + A3 104.20139 103.60603 103.18422 103.07788 103.41227 + A4 111.27009 111.32955 111.54585 111.94721 112.45247 + A5 109.01959 108.66238 108.29303 107.92133 107.55813 + A6 104.63002 104.47707 104.42411 104.45690 104.65593 + A7 111.12037 111.30244 111.48582 111.70176 111.89555 + A8 107.50125 107.62561 107.75098 107.86259 107.94714 + A9 106.28448 106.37385 106.49335 106.65551 106.87994 + D1 166.32775 158.32770 150.32770 142.32771 134.32774 + D2 51.43758 43.79875 35.95997 27.92169 19.62568 + D3 54.59563 47.55570 40.21701 32.38947 23.91871 + D4 -60.29455 -66.97326 -74.15072 -82.01655 -90.78335 + D5 -30.32776 -30.32783 -30.32779 -30.32779 -30.32775 + D6 85.58429 85.86329 86.18300 86.56763 87.00290 + D7 87.25639 86.77596 86.41551 86.19090 86.12547 + D8 -156.83156-157.03292-157.07370-156.91368-156.54388 + 81 82 83 84 85 + Eigenvalues -- -167.19370-167.19319-167.19359-167.19496-167.19716 + R1 1.46295 1.46241 1.45760 1.44755 1.43418 + R2 1.01583 1.01513 1.01439 1.01359 1.01296 + R3 1.01968 1.01672 1.01356 1.01029 1.00775 + R4 1.40410 1.40469 1.40594 1.40792 1.41038 + R5 1.01283 1.01198 1.01116 1.01016 1.00922 + R6 1.02014 1.01985 1.01943 1.01903 1.01870 + R7 1.01160 1.01122 1.01083 1.01049 1.01031 + A1 107.44883 108.26518 109.45410 110.88890 112.42217 + A2 107.46757 107.75948 108.24167 109.03389 109.97863 + A3 104.27199 105.71218 107.65502 109.93732 112.01556 + A4 112.99995 113.58004 114.13459 114.72563 115.30085 + A5 107.23599 106.97146 106.83166 106.82215 107.01249 + A6 105.02097 105.60821 106.36715 107.28203 108.10407 + A7 112.07951 112.20906 112.26535 112.15254 111.88693 + A8 107.98465 107.99825 107.97334 107.90444 107.81557 + A9 107.15472 107.50473 107.85491 108.13300 108.24527 + D1 126.32775 118.32780 110.32780 102.32779 94.32780 + D2 11.08324 2.21478 -6.93978 -16.41678 -25.94248 + D3 14.62343 4.42720 -6.74260 -18.85379 -31.22767 + D4 -100.62108-111.68582-124.01018-137.59836-151.49795 + D5 -30.32777 -30.32775 -30.32768 -30.32768 -30.32772 + D6 87.46840 87.98260 88.43135 88.66275 88.58669 + D7 86.23572 86.58390 87.20702 88.15834 89.34360 + D8 -155.96810-155.10576-154.03394-152.85123-151.74199 + 86 87 88 89 90 + Eigenvalues -- -167.19982-167.20253-167.20497-167.20695-167.20838 + R1 1.42108 1.41257 1.40776 1.40533 1.40507 + R2 1.01292 1.01375 1.01516 1.01644 1.01756 + R3 1.00629 1.00627 1.00691 1.00783 1.00893 + R4 1.41271 1.41438 1.41506 1.41536 1.41530 + R5 1.00835 1.00793 1.00775 1.00780 1.00804 + R6 1.01848 1.01833 1.01828 1.01830 1.01836 + R7 1.01035 1.01051 1.01073 1.01099 1.01125 + A1 113.59384 113.95227 113.74418 113.37462 112.89093 + A2 110.77092 110.97450 110.68198 110.27061 109.75549 + A3 113.28396 113.33640 112.62184 111.66024 110.51797 + A4 115.89183 116.29714 116.59890 116.75057 116.81705 + A5 107.36051 107.56826 107.69640 107.68287 107.50763 + A6 108.66720 108.81689 108.74261 108.43000 108.01664 + A7 111.56962 111.34111 111.23161 111.16816 111.16365 + A8 107.74216 107.73822 107.78689 107.86890 107.96575 + A9 108.17206 108.03796 107.89195 107.75182 107.61247 + D1 86.32768 78.32767 70.32774 62.32775 54.32764 + D2 -35.30774 -43.93754 -52.14988 -59.83268 -67.19668 + D3 -42.50047 -51.05621 -57.64062 -63.70717 -69.44500 + D4 -164.13589-173.32141 179.88176 174.13239 169.03069 + D5 -30.32774 -30.32759 -30.32754 -30.32756 -30.32769 + D6 88.26526 87.96764 87.75732 87.60091 87.48792 + D7 90.60840 91.27926 91.60331 91.44255 90.92940 + D8 -150.79860-150.42551-150.31183-150.62898-151.25499 + 91 92 93 94 95 + Eigenvalues -- -167.20921-167.20945-167.20877-167.20856-167.20775 + R1 1.40650 1.40936 1.40831 1.40545 1.40398 + R2 1.01829 1.01860 1.01848 1.01813 1.01719 + R3 1.01004 1.01104 1.01106 1.00997 1.00884 + R4 1.41497 1.41439 1.41979 1.42080 1.42128 + R5 1.00837 1.00869 1.00900 1.00868 1.00847 + R6 1.01842 1.01850 1.01808 1.01795 1.01784 + R7 1.01151 1.01173 1.01246 1.01219 1.01195 + A1 112.39127 111.89278 111.98244 112.49321 113.02248 + A2 109.24273 108.74387 108.88941 109.38505 109.96478 + A3 109.38790 108.31739 108.36613 109.49903 110.74256 + A4 116.80693 116.74399 116.48151 116.51379 116.46733 + A5 107.24432 106.89053 106.41019 106.73977 106.99900 + A6 107.53687 107.01398 106.56867 107.05432 107.51144 + A7 111.19792 111.27325 110.70881 110.58841 110.51403 + A8 108.07263 108.17548 107.72202 107.60295 107.48139 + A9 107.48764 107.38764 106.58284 106.71562 106.84462 + D1 46.32776 38.32774 38.32765 46.32780 54.32776 + D2 -74.35818 -81.37075 -80.28195 -73.16417 -65.91647 + D3 -75.27942 -81.27864 -81.49098 -75.58877 -69.99085 + D4 164.03464 159.02286 159.89942 164.91926 169.76492 + D5 -30.32759 -30.32761 -22.32767 -22.32769 -22.32775 + D6 87.42103 87.40544 93.84802 93.87330 93.91777 + D7 90.20347 89.30482 96.19578 96.99475 97.64198 + D8 -152.04791-152.96213-147.62853-146.80425-146.11251 + 96 97 98 99 100 + Eigenvalues -- -167.20631-167.20430-167.20183-167.19905-167.19626 + R1 1.40408 1.40605 1.41005 1.41787 1.43123 + R2 1.01594 1.01443 1.01277 1.01160 1.01170 + R3 1.00766 1.00656 1.00565 1.00548 1.00692 + R4 1.42158 1.42148 1.42100 1.41975 1.41733 + R5 1.00826 1.00819 1.00832 1.00878 1.00964 + R6 1.01776 1.01774 1.01780 1.01793 1.01818 + R7 1.01169 1.01146 1.01125 1.01108 1.01105 + A1 113.54989 114.01268 114.35931 114.16230 112.89532 + A2 110.54538 111.07281 111.51522 111.51358 110.68502 + A3 111.96517 113.07488 113.98967 114.18738 112.88535 + A4 116.38811 116.23200 115.95980 115.53389 115.00372 + A5 107.16827 107.20730 107.11043 106.83163 106.47650 + A6 107.90119 108.18829 108.27958 108.11027 107.58403 + A7 110.48647 110.50997 110.58939 110.78533 111.16565 + A8 107.35878 107.24557 107.15752 107.11980 107.15933 + A9 106.98136 107.10244 107.21395 107.31385 107.32764 + D1 62.32773 70.32765 78.32781 86.32781 94.32785 + D2 -58.49696 -50.79591 -42.66192 -33.96548 -24.72143 + D3 -64.47720 -58.83152 -52.83633 -44.93666 -33.31155 + D4 174.69812-179.95508-173.82606-165.22995-152.36082 + D5 -22.32783 -22.32779 -22.32766 -22.32763 -22.32762 + D6 93.99609 94.08842 94.21347 94.41584 94.66089 + D7 98.10573 98.27194 98.03321 97.26701 96.10303 + D8 -145.57035-145.31186-145.42566-145.98952-146.90846 + 101 102 103 104 105 + Eigenvalues -- -167.19392-167.19245-167.19201-167.19252-167.19378 + R1 1.44556 1.45624 1.46148 1.46209 1.45947 + R2 1.01263 1.01374 1.01475 1.01559 1.01609 + R3 1.00971 1.01309 1.01657 1.01971 1.02223 + R4 1.41458 1.41231 1.41075 1.40993 1.40986 + R5 1.01059 1.01149 1.01233 1.01309 1.01392 + R6 1.01853 1.01894 1.01930 1.01950 1.01948 + R7 1.01124 1.01157 1.01195 1.01229 1.01253 + A1 111.15470 109.50096 108.19782 107.27577 106.72230 + A2 109.60863 108.69604 108.07564 107.68594 107.53989 + A3 110.54394 107.96525 105.72988 104.03399 103.08640 + A4 114.50339 113.99358 113.47531 112.93928 112.33429 + A5 106.28750 106.29893 106.48154 106.77661 107.09602 + A6 106.77307 105.87689 105.12439 104.55444 104.19100 + A7 111.53327 111.73376 111.76151 111.67163 111.49817 + A8 107.24328 107.33174 107.40147 107.44171 107.44176 + A9 107.13652 106.81534 106.45807 106.14394 105.92008 + D1 102.32764 110.32765 118.32771 126.32786 134.32770 + D2 -15.29085 -5.91224 3.16807 11.95954 20.52137 + D3 -20.17284 -7.40068 4.28075 14.87586 24.27381 + D4 -137.79133-123.64056-110.87890 -99.49246 -89.53252 + D5 -22.32774 -22.32772 -22.32773 -22.32767 -22.32760 + D6 94.68152 94.45707 94.08248 93.67846 93.31537 + D7 95.01367 94.15777 93.63504 93.37501 93.24831 + D8 -147.97707-149.05744-149.95475-150.61886-151.10872 + 106 107 108 109 110 + Eigenvalues -- -167.19551-167.19745-167.19941-167.20126-167.20291 + R1 1.45542 1.45058 1.44544 1.44049 1.43577 + R2 1.01627 1.01619 1.01576 1.01507 1.01417 + R3 1.02388 1.02480 1.02478 1.02412 1.02297 + R4 1.41004 1.41064 1.41144 1.41240 1.41342 + R5 1.01452 1.01495 1.01512 1.01506 1.01474 + R6 1.01928 1.01898 1.01857 1.01813 1.01766 + R7 1.01268 1.01279 1.01283 1.01288 1.01290 + A1 106.34672 106.19252 106.22689 106.35539 106.57562 + A2 107.54881 107.75770 108.16418 108.67708 109.28889 + A3 102.75603 102.83949 103.31119 103.97489 104.75290 + A4 111.77777 111.36964 111.11239 111.03053 111.12807 + A5 107.45964 107.84008 108.22781 108.62635 108.98454 + A6 104.05295 104.05662 104.13318 104.28718 104.48000 + A7 111.29202 111.06740 110.84866 110.62377 110.40493 + A8 107.41574 107.34529 107.25996 107.16272 107.07515 + A9 105.77546 105.66064 105.60495 105.55813 105.54857 + D1 142.32771 150.32766 158.32773 166.32773 174.32773 + D2 28.76401 36.75473 44.57873 52.21114 59.71873 + D3 32.81068 40.69595 47.97156 54.92782 61.64275 + D4 -80.75302 -72.87698 -65.77744 -59.18876 -52.96625 + D5 -22.32764 -22.32761 -22.32767 -22.32776 -22.32776 + D6 93.01642 92.71999 92.49110 92.26521 92.09418 + D7 93.33461 93.59157 93.96730 94.48138 95.05890 + D8 -151.32134-151.36083-151.21393-150.92565-150.51916 + 111 112 113 114 115 + Eigenvalues -- -167.20434-167.20553-167.20647-167.20712-167.20748 + R1 1.43121 1.42707 1.42340 1.42045 1.41851 + R2 1.01323 1.01227 1.01138 1.01062 1.01004 + R3 1.02151 1.01970 1.01790 1.01601 1.01424 + R4 1.41443 1.41545 1.41631 1.41704 1.41757 + R5 1.01423 1.01351 1.01272 1.01186 1.01100 + R6 1.01726 1.01687 1.01659 1.01639 1.01634 + R7 1.01290 1.01286 1.01280 1.01268 1.01253 + A1 106.95406 107.32725 107.80650 108.24623 108.67498 + A2 109.94170 110.58925 111.21075 111.73875 112.16528 + A3 105.55897 106.38924 107.17714 107.93728 108.62452 + A4 111.31767 111.63917 111.95459 112.27353 112.50104 + A5 109.36494 109.66694 109.91951 110.07532 110.09954 + A6 104.71989 104.97712 105.24969 105.54842 105.82348 + A7 110.18134 109.95383 109.73383 109.51973 109.31467 + A8 107.00007 106.94660 106.91659 106.90655 106.91336 + A9 105.54422 105.58523 105.64152 105.73293 105.85172 + D1 -177.67228-169.67226-161.67226-153.67224-145.67222 + D2 67.09673 74.41265 81.73053 89.06367 96.56134 + D3 68.19133 74.67320 81.10973 87.60569 94.21465 + D4 -47.03966 -41.24189 -35.48748 -29.65841 -23.55179 + D5 -22.32776 -22.32777 -22.32779 -22.32780 -22.32781 + D6 91.93557 91.84149 91.78255 91.77877 91.82043 + D7 95.74146 96.41852 97.05500 97.60505 97.93849 + D8 -149.99521-149.41222-148.83465-148.28839-147.91327 + 116 117 118 119 120 + Eigenvalues -- -167.20752-167.20726-167.20677-167.20619-167.20569 + R1 1.41832 1.42095 1.42678 1.43582 1.44456 + R2 1.00975 1.00988 1.01053 1.01184 1.01334 + R3 1.01261 1.01135 1.01072 1.01127 1.01261 + R4 1.41776 1.41767 1.41688 1.41585 1.41478 + R5 1.01022 1.00966 1.00938 1.00976 1.01056 + R6 1.01641 1.01659 1.01693 1.01735 1.01777 + R7 1.01233 1.01209 1.01183 1.01162 1.01149 + A1 108.93874 108.95372 108.52701 107.74038 106.90960 + A2 112.35564 112.18706 111.44915 110.12065 108.64044 + A3 109.13956 109.32065 108.92022 107.90095 106.70779 + A4 112.60293 112.47495 112.05314 111.38102 110.69163 + A5 109.94682 109.49397 108.70250 107.49899 106.21927 + A6 106.09525 106.25802 106.21452 105.99405 105.65185 + A7 109.12562 108.97325 108.84493 108.78964 108.80792 + A8 106.93655 106.98852 107.07947 107.21328 107.36680 + A9 106.00026 106.20093 106.46139 106.74155 107.01739 + D1 -137.67222-129.67220-121.67216-113.67212-105.67216 + D2 104.25736 112.43301 121.24921 130.62548 140.10930 + D3 101.26860 109.13944 118.38838 128.88281 139.51437 + D4 -16.80182 -8.75535 1.30975 13.18040 25.29583 + D5 -22.32774 -22.32772 -22.32763 -22.32761 -22.32764 + D6 91.91321 92.09932 92.38693 92.75608 93.16865 + D7 97.98598 97.46253 96.23398 94.29659 92.24811 + D8 -147.77308-148.11043-149.05146-150.61971-152.25560 + 121 122 123 124 125 + Eigenvalues -- -167.20531-167.20497-167.20462-167.20421-167.20371 + R1 1.45102 1.45534 1.45851 1.46098 1.46256 + R2 1.01461 1.01550 1.01615 1.01647 1.01643 + R3 1.01402 1.01521 1.01605 1.01642 1.01657 + R4 1.41375 1.41286 1.41183 1.41075 1.41007 + R5 1.01141 1.01215 1.01268 1.01288 1.01295 + R6 1.01813 1.01840 1.01864 1.01878 1.01879 + R7 1.01143 1.01144 1.01147 1.01152 1.01161 + A1 106.20916 105.65183 105.24993 104.87900 104.69387 + A2 107.40891 106.56460 105.96151 105.58716 105.45362 + A3 105.76205 105.17614 104.85514 104.67904 104.67809 + A4 110.13669 109.72004 109.40181 109.26081 109.31118 + A5 105.14992 104.39316 103.85864 103.51578 103.34718 + A6 105.36298 105.16135 105.08920 105.06064 105.00400 + A7 108.90215 109.06399 109.30110 109.59508 109.93527 + A8 107.50150 107.59845 107.66696 107.73223 107.77321 + A9 107.25121 107.43249 107.54815 107.64068 107.67923 + D1 -97.67216 -89.67228 -81.67235 -73.67218 -65.67216 + D2 149.27243 158.06693 166.54050 174.79220-177.08437 + D3 149.52151 158.79844 167.57305 176.06522-175.80975 + D4 36.46610 46.53765 55.78590 64.52961 72.77805 + D5 -22.32766 -22.32756 -22.32765 -22.32769 -22.32772 + D6 93.56298 93.91307 94.21227 94.51559 94.76916 + D7 90.59076 89.43194 88.64817 88.18421 87.98641 + D8 -153.51860-154.32743-154.81191-154.97251-154.91671 + 126 127 128 129 130 + Eigenvalues -- -167.20314-167.20256-167.20206-167.20177-167.20179 + R1 1.46361 1.46402 1.46334 1.46142 1.45777 + R2 1.01622 1.01575 1.01535 1.01495 1.01488 + R3 1.01647 1.01621 1.01583 1.01552 1.01522 + R4 1.40954 1.40926 1.40934 1.40968 1.41045 + R5 1.01281 1.01251 1.01214 1.01171 1.01127 + R6 1.01870 1.01857 1.01837 1.01819 1.01804 + R7 1.01170 1.01181 1.01193 1.01207 1.01225 + A1 104.71477 104.89095 105.34399 105.91461 106.68379 + A2 105.38989 105.42301 105.43320 105.52420 105.66939 + A3 104.69708 104.73183 104.68617 104.59936 104.49434 + A4 109.61501 110.10038 110.87049 111.71624 112.68532 + A5 103.24330 103.22304 103.20609 103.29266 103.43893 + A6 104.93103 104.84131 104.73133 104.62885 104.54845 + A7 110.32374 110.70971 111.07645 111.36894 111.54900 + A8 107.80935 107.84805 107.87540 107.91498 107.95051 + A9 107.66439 107.61765 107.47971 107.33762 107.14461 + D1 -57.67217 -49.67214 -41.67214 -33.67217 -25.67216 + D2 -169.07202-161.15198-153.32637-145.59942-137.99409 + D3 -167.81463-159.93457-152.06661-144.23493-136.49253 + D4 80.78552 88.58559 96.27915 103.83783 111.18554 + D5 -22.32771 -22.32772 -22.32770 -22.32768 -22.32765 + D6 94.98561 95.16679 95.22260 95.24004 95.12965 + D7 87.95971 88.09580 88.34653 88.75651 89.30918 + D8 -154.72698-154.40969-154.10317-153.67577-153.23351 + 131 132 133 134 135 + Eigenvalues -- -167.20217-167.20293-167.20399-167.20522-167.20649 + R1 1.45265 1.44622 1.43901 1.43153 1.42433 + R2 1.01502 1.01548 1.01607 1.01686 1.01751 + R3 1.01490 1.01464 1.01430 1.01397 1.01336 + R4 1.41144 1.41265 1.41399 1.41533 1.41670 + R5 1.01086 1.01050 1.01022 1.00994 1.00971 + R6 1.01798 1.01797 1.01803 1.01811 1.01816 + R7 1.01242 1.01260 1.01274 1.01283 1.01285 + A1 107.50545 108.33845 109.13607 109.84099 110.49108 + A2 105.89377 106.19203 106.55024 106.97497 107.40320 + A3 104.45191 104.50058 104.71608 105.09038 105.68296 + A4 113.61116 114.45544 115.14426 115.69394 116.05787 + A5 103.66736 103.96178 104.32770 104.72686 105.17729 + A6 104.51701 104.55468 104.67284 104.89429 105.19424 + A7 111.64603 111.62794 111.54166 111.38972 111.21352 + A8 107.97569 107.99560 107.99454 107.98380 107.94237 + A9 106.94613 106.76259 106.59749 106.48539 106.41674 + D1 -17.67211 -9.67210 -1.67210 6.32787 14.32780 + D2 -130.49205-123.09692-115.79412-108.59476-101.45353 + D3 -128.88880-121.44516-114.23031-107.22057-100.47853 + D4 118.29126 125.13002 131.64767 137.85680 143.74014 + D5 -22.32766 -22.32767 -22.32770 -22.32772 -22.32776 + D6 94.95880 94.73736 94.48731 94.25964 94.05380 + D7 89.97894 90.74645 91.59404 92.49943 93.44404 + D8 -152.73460-152.18852-151.59095-150.91320-150.17440 + 136 137 138 139 140 + Eigenvalues -- -167.20760-167.20841-167.20877-167.20778-167.20737 + R1 1.41791 1.41252 1.40845 1.40736 1.41133 + R2 1.01820 1.01853 1.01854 1.01836 1.01843 + R3 1.01281 1.01195 1.01104 1.01114 1.01204 + R4 1.41794 1.41913 1.42002 1.42654 1.42554 + R5 1.00949 1.00924 1.00899 1.00936 1.00952 + R6 1.01817 1.01813 1.01805 1.01735 1.01747 + R7 1.01278 1.01264 1.01244 1.01304 1.01326 + A1 111.01832 111.53318 111.99733 112.08126 111.68190 + A2 107.89199 108.35910 108.86802 108.95952 108.45337 + A3 106.40561 107.33154 108.36523 108.47680 107.40023 + A4 116.30828 116.42734 116.49120 116.11958 116.13492 + A5 105.60123 106.03976 106.40242 105.96080 105.60910 + A6 105.59568 106.04665 106.55197 106.12502 105.62579 + A7 111.02462 110.84148 110.70032 110.10296 110.26916 + A8 107.88885 107.80469 107.71093 107.28125 107.36498 + A9 106.42622 106.47528 106.57788 105.95708 105.79030 + D1 22.32782 30.32776 38.32776 38.32783 30.32775 + D2 -94.37976 -87.32203 -80.26084 -79.18578 -86.32573 + D3 -93.90290 -87.60100 -81.48492 -81.73771 -87.83169 + D4 149.38953 154.74921 159.92649 160.74868 155.51483 + D5 -22.32777 -22.32774 -22.32776 -14.32775 -14.32760 + D6 93.92939 93.83897 93.83097 100.53587 100.47015 + D7 94.38289 95.31826 96.17954 103.09502 102.31659 + D8 -149.35995-148.51503-147.66174-142.04136-142.88566 + 141 142 143 144 145 + Eigenvalues -- -167.20649-167.20527-167.20390-167.20257-167.20142 + R1 1.41677 1.42311 1.43029 1.43775 1.44508 + R2 1.01814 1.01757 1.01689 1.01615 1.01553 + R3 1.01284 1.01352 1.01406 1.01446 1.01475 + R4 1.42442 1.42307 1.42170 1.42030 1.41897 + R5 1.00973 1.00991 1.01012 1.01036 1.01063 + R6 1.01756 1.01759 1.01757 1.01750 1.01744 + R7 1.01343 1.01351 1.01353 1.01346 1.01332 + A1 111.21682 110.69955 110.09922 109.41238 108.62936 + A2 107.95716 107.46051 106.99212 106.55578 106.17121 + A3 106.43453 105.64117 105.01105 104.58037 104.33973 + A4 116.05507 115.87921 115.55564 115.07747 114.42024 + A5 105.19335 104.76182 104.33906 103.92409 103.55047 + A6 105.16488 104.78141 104.48311 104.26869 104.14699 + A7 110.47367 110.70261 110.91184 111.10542 111.24083 + A8 107.42010 107.46206 107.47180 107.46291 107.43094 + A9 105.67741 105.62367 105.62950 105.70139 105.82150 + D1 22.32774 14.32775 6.32776 -1.67221 -9.67216 + D2 -93.42662-100.57495-107.77410-115.02396-122.34943 + D3 -94.08593-100.56941-107.26377-114.20511-121.38085 + D4 150.15972 144.52789 138.63437 132.44315 125.94189 + D5 -14.32753 -14.32761 -14.32770 -14.32778 -14.32776 + D6 100.47259 100.55120 100.67314 100.85590 101.05301 + D7 101.44282 100.56396 99.69125 98.82257 97.99447 + D8 -143.75705-144.55723-145.30791-145.99376-146.62476 + 146 147 148 149 150 + Eigenvalues -- -167.20061-167.20019-167.20019-167.20053-167.20112 + R1 1.45157 1.45683 1.46041 1.46250 1.46306 + R2 1.01512 1.01499 1.01510 1.01546 1.01594 + R3 1.01499 1.01524 1.01548 1.01577 1.01607 + R4 1.41777 1.41676 1.41604 1.41563 1.41560 + R5 1.01099 1.01138 1.01185 1.01233 1.01277 + R6 1.01740 1.01743 1.01754 1.01771 1.01792 + R7 1.01314 1.01293 1.01273 1.01256 1.01241 + A1 107.78593 106.93521 106.14568 105.50287 105.04243 + A2 105.86328 105.62546 105.47991 105.39582 105.37106 + A3 104.26529 104.31472 104.43768 104.57263 104.67337 + A4 113.60092 112.66849 111.68658 110.76173 109.96342 + A5 103.24345 103.02634 102.87790 102.80019 102.78753 + A6 104.11470 104.15486 104.24427 104.35812 104.47531 + A7 111.28668 111.23309 111.05706 110.76840 110.39088 + A8 107.38632 107.33684 107.29048 107.25137 107.22252 + A9 105.98294 106.17484 106.37438 106.55631 106.71885 + D1 -17.67216 -25.67211 -33.67217 -41.67215 -49.67218 + D2 -129.77188-137.30408-144.92906-152.65527-160.47492 + D3 -128.78367-136.37589-144.12957-151.98870-159.90923 + D4 119.11661 111.99214 104.61354 97.02818 89.28803 + D5 -14.32773 -14.32772 -14.32769 -14.32770 -14.32770 + D6 101.24498 101.41758 101.53578 101.57740 101.55560 + D7 97.24276 96.60383 96.06263 95.64782 95.36542 + D8 -147.18453-147.65087-148.07390-148.44709-148.75128 + 151 152 153 154 155 + Eigenvalues -- -167.20181-167.20251-167.20313-167.20366-167.20412 + R1 1.46264 1.46158 1.45960 1.45734 1.45403 + R2 1.01634 1.01660 1.01654 1.01623 1.01563 + R3 1.01623 1.01636 1.01616 1.01572 1.01492 + R4 1.41577 1.41628 1.41688 1.41777 1.41881 + R5 1.01309 1.01328 1.01327 1.01301 1.01254 + R6 1.01813 1.01827 1.01834 1.01829 1.01814 + R7 1.01230 1.01220 1.01209 1.01208 1.01205 + A1 104.81988 104.77633 104.97182 105.30108 105.76057 + A2 105.36358 105.46483 105.60321 105.99255 106.54947 + A3 104.72403 104.75500 104.84283 104.98624 105.33306 + A4 109.38903 109.02187 108.91046 109.00655 109.25324 + A5 102.80214 102.91499 103.07232 103.42264 103.91366 + A6 104.57746 104.66637 104.72753 104.78976 104.86759 + A7 109.96535 109.52321 109.12983 108.74669 108.44600 + A8 107.19776 107.18568 107.16499 107.14051 107.09702 + A9 106.81302 106.89091 106.91091 106.86814 106.79906 + D1 -57.67215 -65.67220 -73.67217 -81.67215 -89.67219 + D2 -168.37955-176.39331 175.50848 167.24119 158.82611 + D3 -167.87532-175.93138 175.84065 167.39364 158.58146 + D4 81.41727 73.34751 65.02130 56.30699 47.07976 + D5 -14.32778 -14.32772 -14.32780 -14.32775 -14.32771 + D6 101.43132 101.28864 101.10039 100.84453 100.59209 + D7 95.19896 95.22085 95.38205 95.84634 96.54249 + D8 -149.04194-149.16279-149.18976-148.98138-148.53771 + 156 157 158 159 160 + Eigenvalues -- -167.20453-167.20498-167.20550-167.20608-167.20657 + R1 1.44964 1.44348 1.43510 1.42665 1.42055 + R2 1.01464 1.01343 1.01192 1.01065 1.00988 + R3 1.01372 1.01234 1.01109 1.01059 1.01112 + R4 1.41991 1.42111 1.42230 1.42324 1.42398 + R5 1.01182 1.01096 1.01019 1.00976 1.00994 + R6 1.01789 1.01756 1.01713 1.01670 1.01633 + R7 1.01209 1.01218 1.01231 1.01253 1.01275 + A1 106.32856 107.01958 107.83769 108.59340 108.99896 + A2 107.45719 108.63840 110.11692 111.37034 112.15493 + A3 105.92497 106.81349 107.96035 108.93475 109.33606 + A4 109.66500 110.19371 110.88060 111.50649 111.96963 + A5 104.68839 105.68896 106.93945 108.09540 108.94476 + A6 105.01422 105.26498 105.57951 105.84660 105.85556 + A7 108.21165 108.03020 107.96113 107.95990 108.08147 + A8 107.01947 106.91881 106.79076 106.69891 106.62616 + A9 106.64575 106.46075 106.19892 105.94946 105.70873 + D1 -97.67216-105.67210-113.67218-121.67212-129.67218 + D2 150.11345 141.08116 131.70271 122.38173 113.58738 + D3 149.25850 139.33584 128.75709 118.37590 109.10991 + D4 37.04411 26.08911 14.13198 2.42975 -7.63053 + D5 -14.32771 -14.32769 -14.32767 -14.32769 -14.32758 + D6 100.25970 99.90760 99.50961 99.17706 98.92176 + D7 97.67398 99.19056 101.14613 102.98722 104.25993 + D8 -147.73861-146.57415-145.01659-143.50803-142.49073 + 161 162 163 164 165 + Eigenvalues -- -167.20681-167.20674-167.20635-167.20565-167.20467 + R1 1.41818 1.41837 1.42012 1.42302 1.42657 + R2 1.00976 1.01003 1.01056 1.01129 1.01218 + R3 1.01237 1.01399 1.01580 1.01770 1.01959 + R4 1.42399 1.42372 1.42318 1.42242 1.42155 + R5 1.01046 1.01118 1.01201 1.01285 1.01365 + R6 1.01608 1.01596 1.01595 1.01605 1.01623 + R7 1.01296 1.01314 1.01327 1.01335 1.01338 + A1 108.99384 108.71117 108.29649 107.82551 107.37133 + A2 112.28648 112.09317 111.67772 111.13947 110.51387 + A3 109.14251 108.61353 107.91316 107.13187 106.30439 + A4 112.09430 112.01033 111.80730 111.51589 111.20571 + A5 109.41865 109.61684 109.63147 109.51421 109.30017 + A6 105.72724 105.49410 105.22222 104.94637 104.67651 + A7 108.24991 108.44870 108.67964 108.92684 109.19069 + A8 106.60390 106.59212 106.59053 106.60640 106.63352 + A9 105.51604 105.36752 105.24091 105.14820 105.07089 + D1 -137.67232-145.67227-153.67225-161.67225-169.67225 + D2 105.37279 97.58596 90.03373 82.61604 75.25183 + D3 101.27182 94.24941 87.63971 81.19303 74.78895 + D4 -15.68307 -22.49236 -28.65432 -34.51869 -40.28697 + D5 -14.32760 -14.32756 -14.32753 -14.32756 -14.32760 + D6 98.76757 98.68327 98.64415 98.66061 98.70894 + D7 104.82166 104.87098 104.61283 104.15382 103.58327 + D8 -142.08317-142.11819-142.41549-142.85800-143.38020 + 166 167 168 169 170 + Eigenvalues -- -167.20343-167.20194-167.20022-167.19830-167.19626 + R1 1.43078 1.43513 1.43993 1.44489 1.44988 + R2 1.01313 1.01409 1.01497 1.01571 1.01613 + R3 1.02140 1.02290 1.02414 1.02482 1.02492 + R4 1.42052 1.41964 1.41867 1.41780 1.41705 + R5 1.01433 1.01488 1.01521 1.01529 1.01516 + R6 1.01652 1.01683 1.01718 1.01754 1.01788 + R7 1.01336 1.01332 1.01329 1.01324 1.01318 + A1 106.93677 106.55085 106.27326 106.11734 106.06904 + A2 109.86506 109.19576 108.60267 108.09249 107.72389 + A3 105.45176 104.61405 103.78410 103.05599 102.54781 + A4 110.90005 110.72561 110.64193 110.73341 111.02304 + A5 109.00769 108.64102 108.27614 107.89302 107.50724 + A6 104.42962 104.18620 103.99302 103.83311 103.72654 + A7 109.46207 109.74395 110.00054 110.27279 110.54360 + A8 106.68071 106.74111 106.81962 106.89070 106.95306 + A9 105.02484 104.99919 105.00094 105.00666 105.03379 + D1 -177.67227 174.32772 166.32772 158.32771 150.32770 + D2 67.89229 60.48806 52.96629 45.31984 37.51082 + D3 68.36428 61.85942 55.21855 48.34220 41.09446 + D4 -46.07116 -51.98025 -58.14288 -64.66567 -71.72243 + D5 -14.32760 -14.32768 -14.32783 -14.32778 -14.32777 + D6 98.80830 98.94463 99.11200 99.28998 99.48985 + D7 102.94639 102.29747 101.72724 101.23742 100.86280 + D8 -143.91770-144.43021-144.83293-145.14481-145.31957 + 171 172 173 174 175 + Eigenvalues -- -167.19422-167.19238-167.19103-167.19045-167.19090 + R1 1.45484 1.45902 1.46151 1.46091 1.45523 + R2 1.01625 1.01605 1.01545 1.01455 1.01329 + R3 1.02401 1.02256 1.01992 1.01677 1.01288 + R4 1.41658 1.41635 1.41659 1.41754 1.41940 + R5 1.01473 1.01412 1.01345 1.01258 1.01183 + R6 1.01817 1.01838 1.01850 1.01838 1.01809 + R7 1.01313 1.01303 1.01284 1.01256 1.01219 + A1 106.17832 106.48976 107.10631 108.05947 109.47520 + A2 107.52473 107.56471 107.82897 108.31546 109.06022 + A3 102.41332 102.71026 103.75436 105.48804 108.04130 + A4 111.47559 112.09040 112.71772 113.32406 113.81036 + A5 107.14592 106.75556 106.38263 106.08596 105.85401 + A6 103.72017 103.84930 104.15636 104.69004 105.39129 + A7 110.80680 111.04783 111.25790 111.31240 111.24819 + A8 106.97840 106.98031 106.91657 106.82470 106.72038 + A9 105.07700 105.15371 105.30340 105.56001 105.92284 + D1 142.32771 134.32773 126.32777 118.32784 110.32778 + D2 29.49101 21.24993 12.78440 4.01331 -4.94248 + D3 33.28147 24.79278 15.20930 4.51209 -7.68914 + D4 -79.55523 -88.28502 -98.33407-109.80244-122.95939 + D5 -14.32778 -14.32783 -14.32775 -14.32773 -14.32774 + D6 99.68663 99.90037 100.14936 100.43030 100.76954 + D7 100.64310 100.53859 100.56686 100.82090 101.21493 + D8 -145.34249-145.23321-144.95602-144.42107-143.68779 + 176 177 178 179 180 + Eigenvalues -- -167.19246-167.19496-167.19789-167.20075-167.20329 + R1 1.44388 1.42753 1.41360 1.40750 1.40428 + R2 1.01194 1.01048 1.01022 1.01187 1.01377 + R3 1.00918 1.00596 1.00450 1.00523 1.00626 + R4 1.42200 1.42533 1.42784 1.42879 1.42889 + R5 1.01096 1.00997 1.00909 1.00870 1.00857 + R6 1.01769 1.01735 1.01714 1.01703 1.01699 + R7 1.01184 1.01165 1.01171 1.01190 1.01209 + A1 111.32574 113.55318 114.94765 114.81866 114.28787 + A2 110.10566 111.52975 112.41065 112.10175 111.44548 + A3 110.95353 113.90386 115.28596 114.64308 113.53007 + A4 114.24857 114.69339 115.17929 115.57414 115.81734 + A5 105.81535 106.01862 106.42780 106.68198 106.78135 + A6 106.29350 107.14810 107.65973 107.80794 107.70020 + A7 110.96261 110.44183 109.97169 109.80306 109.76395 + A8 106.61596 106.53660 106.53456 106.61665 106.73526 + A9 106.29610 106.55105 106.58344 106.50293 106.44260 + D1 102.32783 94.32762 86.32767 78.32778 70.32779 + D2 -14.24940 -23.68311 -32.88776 -41.49725 -49.58393 + D3 -21.15725 -36.00000 -48.21330 -54.80022 -60.05103 + D4 -137.73449-154.01073-167.42873-174.62525-179.96275 + D5 -14.32769 -14.32777 -14.32776 -14.32760 -14.32759 + D6 101.00741 101.00008 100.80130 100.66719 100.64055 + D7 101.97282 103.04201 104.20275 104.88006 105.08342 + D8 -142.69207-141.63013-140.66819-140.12514-139.94844 + 181 182 183 184 185 + Eigenvalues -- -167.20533-167.20679-167.20761-167.20778-167.20664 + R1 1.40299 1.40298 1.40443 1.40718 1.40597 + R2 1.01555 1.01692 1.01790 1.01841 1.01822 + R3 1.00754 1.00876 1.00993 1.01103 1.01096 + R4 1.42861 1.42817 1.42747 1.42666 1.43365 + R5 1.00868 1.00884 1.00907 1.00929 1.00962 + R6 1.01703 1.01712 1.01723 1.01736 1.01658 + R7 1.01230 1.01254 1.01279 1.01304 1.01353 + A1 113.68533 113.13868 112.62158 112.15501 112.23132 + A2 110.76826 110.13653 109.52582 108.97696 109.08098 + A3 112.23098 110.95516 109.68300 108.50092 108.64844 + A4 115.97795 116.06702 116.13251 116.15739 115.66847 + A5 106.69961 106.54733 106.29803 106.00013 105.65167 + A6 107.42892 107.04915 106.60970 106.10257 105.68827 + A7 109.79570 109.84851 109.95423 110.08775 109.41945 + A8 106.87180 107.01241 107.15035 107.26822 106.85521 + A9 106.33970 106.21708 106.07391 105.92620 105.44299 + D1 62.32770 54.32772 46.32778 38.32774 38.32772 + D2 -57.27864 -64.73952 -72.04273 -79.20720 -78.17325 + D3 -65.13230 -70.48778 -76.01116 -81.82632 -82.13020 + D4 175.26136 170.44499 165.61833 160.63874 161.36884 + D5 -14.32770 -14.32767 -14.32755 -14.32759 -6.32762 + D6 100.60879 100.56697 100.52669 100.48462 107.36462 + D7 104.88145 104.46548 103.87189 103.15074 110.15275 + D8 -140.18205-140.63988-141.27387-142.03704-136.15501 + 186 187 188 189 190 + Eigenvalues -- -167.20648-167.20565-167.20416-167.20205-167.19946 + R1 1.40308 1.40133 1.40099 1.40178 1.40359 + R2 1.01765 1.01650 1.01494 1.01294 1.01061 + R3 1.00980 1.00852 1.00717 1.00575 1.00430 + R4 1.43490 1.43570 1.43643 1.43688 1.43713 + R5 1.00937 1.00917 1.00901 1.00893 1.00899 + R6 1.01643 1.01632 1.01622 1.01618 1.01618 + R7 1.01328 1.01305 1.01282 1.01262 1.01244 + A1 112.75581 113.34856 113.99365 114.72380 115.53369 + A2 109.67712 110.38371 111.12038 111.94148 112.83574 + A3 109.91541 111.29445 112.69197 114.12314 115.56659 + A4 115.63245 115.57216 115.48325 115.34009 115.10851 + A5 105.98066 106.21465 106.36499 106.42387 106.37343 + A6 106.13589 106.55750 106.90766 107.14168 107.24225 + A7 109.24030 109.12126 109.04127 109.00211 108.98968 + A8 106.72364 106.56805 106.40514 106.24503 106.10156 + A9 105.59611 105.72418 105.83845 105.91839 105.97245 + D1 46.32777 54.32774 62.32770 70.32768 78.32766 + D2 -70.93379 -63.58773 -56.07965 -48.32995 -40.28371 + D3 -76.51188 -71.28996 -66.32532 -61.78320 -57.73526 + D4 166.22656 170.79457 175.26732 179.55917-176.34663 + D5 -6.32773 -6.32776 -6.32776 -6.32779 -6.32781 + D6 107.38841 107.40059 107.41237 107.40553 107.38997 + D7 110.84696 111.39666 111.77790 111.93043 111.79754 + D8 -135.43690-134.87499-134.48197-134.33625-134.48467 + 191 192 193 194 195 + Eigenvalues -- -167.20552-167.20588-167.20590-167.20565-167.20523 + R1 1.41397 1.41539 1.41858 1.42329 1.42897 + R2 1.01365 1.01288 1.01226 1.01191 1.01185 + R3 1.00850 1.00915 1.01000 1.01096 1.01195 + R4 1.43050 1.43066 1.43067 1.43038 1.42994 + R5 1.01201 1.01120 1.01060 1.01025 1.01020 + R6 1.01557 1.01564 1.01582 1.01606 1.01634 + R7 1.01382 1.01367 1.01350 1.01333 1.01316 + A1 112.81842 112.58214 112.09816 111.44532 110.64120 + A2 109.43415 109.13944 108.76950 108.31752 107.82818 + A3 110.24969 109.56143 108.75768 107.94513 107.16460 + A4 111.49098 111.54506 111.43072 111.17513 110.80908 + A5 109.42071 109.34969 109.01196 108.44909 107.69231 + A6 104.91462 105.14577 105.31054 105.35539 105.27202 + A7 107.68363 107.48070 107.30624 107.19711 107.15232 + A8 106.27636 106.26046 106.25619 106.27510 106.31000 + A9 104.90401 105.04793 105.18408 105.34137 105.51013 + D1 86.32778 94.32780 102.32780 110.32767 118.32768 + D2 -29.27391 -21.54457 -13.47497 -5.05087 3.68209 + D3 -150.53585-143.79007-137.37178-131.06955-124.77338 + D4 93.86246 100.33756 106.82545 113.55191 120.58103 + D5 -6.32774 -6.32760 -6.32758 -6.32776 -6.32775 + D6 105.65430 105.72113 105.79696 105.93592 106.12375 + D7 112.01049 112.09102 111.72599 110.95077 109.82610 + D8 -136.00747-135.86024-136.14946-136.78556-137.72239 + 196 197 198 199 200 + Eigenvalues -- -167.20474-167.20424-167.20378-167.20333-167.20288 + R1 1.43495 1.44074 1.44590 1.45031 1.45390 + R2 1.01212 1.01271 1.01357 1.01459 1.01561 + R3 1.01291 1.01388 1.01484 1.01578 1.01664 + R4 1.42935 1.42862 1.42779 1.42687 1.42595 + R5 1.01044 1.01093 1.01157 1.01224 1.01283 + R6 1.01663 1.01691 1.01715 1.01734 1.01747 + R7 1.01300 1.01287 1.01277 1.01268 1.01263 + A1 109.72427 108.75317 107.79064 106.90087 106.13957 + A2 107.32903 106.83266 106.34752 105.86097 105.38367 + A3 106.43150 105.75954 105.13620 104.54317 103.98351 + A4 110.37565 109.92827 109.50563 109.13529 108.84020 + A5 106.81608 105.89280 105.00468 104.22517 103.59571 + A6 105.09905 104.89229 104.69420 104.54120 104.44024 + A7 107.17215 107.25609 107.40549 107.61724 107.88803 + A8 106.36359 106.42655 106.48880 106.54160 106.57980 + A9 105.68470 105.85363 106.00512 106.12660 106.20991 + D1 126.32766 134.32767 142.32768 150.32764 158.32765 + D2 12.59070 21.53089 30.39297 39.09682 47.61976 + D3 -118.41675-111.94501-105.34459 -98.62378 -91.76343 + D4 127.84629 135.25821 142.72070 150.14540 157.52868 + D5 -6.32778 -6.32777 -6.32776 -6.32783 -6.32782 + D6 106.35560 106.61476 106.88453 107.14563 107.38532 + D7 108.49756 107.11418 105.81032 104.69325 103.81387 + D8 -138.81906-139.94329-140.97739-141.83329-142.47299 + 201 202 203 204 205 + Eigenvalues -- -167.20239-167.20182-167.20114-167.20038-167.19958 + R1 1.45693 1.45913 1.46160 1.46289 1.46404 + R2 1.01651 1.01717 1.01772 1.01784 1.01768 + R3 1.01741 1.01793 1.01847 1.01838 1.01800 + R4 1.42505 1.42427 1.42347 1.42306 1.42278 + R5 1.01328 1.01352 1.01354 1.01345 1.01306 + R6 1.01752 1.01750 1.01741 1.01722 1.01701 + R7 1.01261 1.01262 1.01265 1.01271 1.01281 + A1 105.53504 105.08855 104.79191 104.59098 104.54947 + A2 104.92494 104.52811 104.22643 104.11223 104.28692 + A3 103.46409 103.00782 102.58439 102.28226 102.23739 + A4 108.64289 108.58827 108.66538 108.96862 109.52169 + A5 103.12028 102.79840 102.60001 102.47563 102.39927 + A6 104.38649 104.35523 104.34013 104.24949 104.16694 + A7 108.21375 108.58712 109.00717 109.45992 109.90319 + A8 106.60242 106.61129 106.61633 106.61121 106.61928 + A9 106.25622 106.25924 106.22868 106.15266 106.02610 + D1 166.32765 174.32766-177.67233-169.67238-161.67237 + D2 55.96974 64.16780 72.24422 80.29108 88.21761 + D3 -84.75540 -77.57169 -70.24944 -62.68849 -54.69064 + D4 164.88670 172.26846 179.66712-172.72503-164.80066 + D5 -6.32780 -6.32777 -6.32776 -6.32778 -6.32776 + D6 107.60267 107.78788 107.95665 108.08517 108.15881 + D7 103.17537 102.77811 102.57827 102.51480 102.60518 + D8 -142.89416-143.10624-143.13732-143.07225-142.90826 + 206 207 208 209 210 + Eigenvalues -- -167.19884-167.19833-167.19826-167.19887-167.20024 + R1 1.46355 1.46139 1.45563 1.44518 1.43019 + R2 1.01720 1.01622 1.01474 1.01263 1.01017 + R3 1.01724 1.01604 1.01449 1.01286 1.01163 + R4 1.42275 1.42301 1.42377 1.42539 1.42807 + R5 1.01271 1.01210 1.01156 1.01107 1.01070 + R6 1.01681 1.01666 1.01662 1.01665 1.01664 + R7 1.01293 1.01314 1.01344 1.01383 1.01417 + A1 104.66657 105.00356 105.71341 106.91308 108.58286 + A2 104.76586 105.79566 107.38598 109.56018 111.98390 + A3 102.49595 103.32288 104.85889 107.19984 109.96706 + A4 110.25931 111.29542 112.46709 113.63998 114.58470 + A5 102.39109 102.44793 102.66905 103.12133 103.89287 + A6 104.04009 103.88505 103.70190 103.53748 103.51676 + A7 110.33992 110.66829 110.87812 110.84148 110.50153 + A8 106.63613 106.67931 106.74645 106.83819 106.92798 + A9 105.88235 105.65207 105.37448 105.08009 104.87502 + D1 -153.67234-145.67236-137.67233-129.67237-121.67234 + D2 96.09341 103.85228 111.49237 118.95654 126.12162 + D3 -46.19793 -36.78235 -26.12687 -13.82088 -0.05544 + D4 -156.43218-147.25770-136.96217-125.19197-112.26148 + D5 -6.32773 -6.32774 -6.32775 -6.32777 -6.32773 + D6 108.21539 108.13154 107.94593 107.63036 107.26837 + D7 102.82455 103.22462 103.86076 104.78969 106.10175 + D8 -142.63233-142.31610-141.86556-141.25218-140.30215 + 211 212 213 214 215 + Eigenvalues -- -167.20208-167.20388-167.20533-167.20628-167.20666 + R1 1.41629 1.40854 1.40530 1.40421 1.40507 + R2 1.00847 1.00826 1.00891 1.00970 1.01065 + R3 1.01151 1.01264 1.01437 1.01617 1.01801 + R4 1.43089 1.43267 1.43359 1.43398 1.43410 + R5 1.01042 1.01008 1.00980 1.00959 1.00951 + R6 1.01654 1.01648 1.01647 1.01651 1.01653 + R7 1.01430 1.01418 1.01398 1.01375 1.01349 + A1 109.99875 110.49223 110.33155 109.87210 109.29873 + A2 113.66408 114.07257 113.75930 113.19423 112.46572 + A3 111.81392 112.01273 111.30012 110.28205 109.08093 + A4 115.17428 115.48942 115.67133 115.74700 115.68919 + A5 104.73585 105.27775 105.57103 105.70442 105.77179 + A6 103.77778 104.24885 104.71596 105.21775 105.69710 + A7 110.03507 109.69104 109.50117 109.40231 109.37077 + A8 106.97413 106.97175 106.94395 106.89670 106.81964 + A9 104.85514 104.98702 105.14767 105.29834 105.45714 + D1 -113.67221-105.67220 -97.67220 -89.67216 -81.67220 + D2 133.01677 139.94137 147.08063 154.33093 161.72293 + D3 12.57216 21.57181 28.22788 34.09869 39.63397 + D4 -100.73886 -92.81463 -87.01929 -81.89821 -76.97090 + D5 -6.32772 -6.32762 -6.32761 -6.32758 -6.32761 + D6 107.03988 107.02498 107.10579 107.20913 107.33912 + D7 107.54078 108.64883 109.40495 109.94370 110.31923 + D8 -139.09162-137.99857-137.16164-136.51959-136.01403 + 216 217 218 219 220 + Eigenvalues -- -167.20642-167.20555-167.20406-167.20202-167.19955 + R1 1.40698 1.41057 1.41505 1.42080 1.42744 + R2 1.01150 1.01251 1.01323 1.01385 1.01437 + R3 1.01961 1.02115 1.02212 1.02264 1.02267 + R4 1.43387 1.43342 1.43280 1.43208 1.43115 + R5 1.00950 1.00955 1.00964 1.00977 1.00990 + R6 1.01655 1.01653 1.01649 1.01645 1.01644 + R7 1.01324 1.01298 1.01277 1.01258 1.01245 + A1 108.69107 108.12828 107.62359 107.23132 107.00552 + A2 111.77832 111.01647 110.40048 109.82028 109.30091 + A3 107.88134 106.56256 105.39233 104.32159 103.41313 + A4 115.59788 115.45263 115.35715 115.26966 115.20746 + A5 105.77155 105.79814 105.75828 105.71836 105.70264 + A6 106.17159 106.54741 106.87144 107.05802 107.15396 + A7 109.40208 109.50490 109.67788 109.89574 110.12809 + A8 106.73250 106.62551 106.50806 106.38357 106.26567 + A9 105.60413 105.76244 105.85276 105.89589 105.87720 + D1 -73.67217 -65.67235 -57.67236 -49.67235 -41.67236 + D2 169.18467 176.78090-175.54080-167.69576-159.76890 + D3 45.28922 50.88607 56.86451 63.10070 69.68173 + D4 -71.85394 -66.66068 -61.00393 -54.92271 -48.41481 + D5 -6.32759 -6.32774 -6.32777 -6.32777 -6.32775 + D6 107.48055 107.65921 107.78702 107.87749 107.90571 + D7 110.59116 110.79866 110.91624 110.94352 110.95329 + D8 -135.60070-135.21439-134.96896-134.85122-134.81325 + 221 222 223 224 225 + Eigenvalues -- -167.19684-167.19414-167.19173-167.18990-167.18888 + R1 1.43496 1.44282 1.45027 1.45597 1.45953 + R2 1.01470 1.01503 1.01532 1.01562 1.01597 + R3 1.02204 1.02082 1.01915 1.01730 1.01528 + R4 1.43035 1.42929 1.42823 1.42706 1.42623 + R5 1.01011 1.01041 1.01084 1.01138 1.01223 + R6 1.01648 1.01659 1.01679 1.01698 1.01717 + R7 1.01239 1.01240 1.01250 1.01266 1.01285 + A1 106.93841 107.04098 107.28170 107.71496 108.23762 + A2 108.88671 108.52313 108.25892 108.11047 108.06957 + A3 102.87176 102.66055 102.89387 103.58830 104.72708 + A4 115.09294 114.91406 114.57804 114.16024 113.50736 + A5 105.65617 105.61294 105.60287 105.60194 105.61929 + A6 106.98437 106.64448 106.07991 105.46323 104.63226 + A7 110.35429 110.55575 110.71146 110.79844 110.82859 + A8 106.16758 106.10654 106.08879 106.12906 106.20196 + A9 105.78976 105.63581 105.43992 105.22951 105.01871 + D1 -33.67235 -25.67234 -17.67236 -9.67237 -1.67236 + D2 -151.46179-142.91249-134.02867-125.05487-115.72912 + D3 76.83435 84.47644 92.73731 101.67149 111.22326 + D4 -40.95510 -32.76372 -23.61900 -13.71101 -2.83351 + D5 -6.32776 -6.32775 -6.32778 -6.32775 -6.32777 + D6 107.86047 107.74474 107.58065 107.39760 107.20422 + D7 110.71185 110.32560 109.75367 109.13586 108.31847 + D8 -135.09991-135.60191-136.33790-137.13879-138.14953 + 226 227 228 229 230 + Eigenvalues -- -167.18880-167.18964-167.19123-167.19333-167.19567 + R1 1.45959 1.45656 1.45137 1.44486 1.43830 + R2 1.01634 1.01691 1.01745 1.01800 1.01841 + R3 1.01356 1.01225 1.01128 1.01044 1.00988 + R4 1.42531 1.42475 1.42425 1.42443 1.42489 + R5 1.01329 1.01421 1.01523 1.01580 1.01605 + R6 1.01730 1.01734 1.01728 1.01709 1.01683 + R7 1.01309 1.01330 1.01348 1.01362 1.01373 + A1 108.82021 109.38268 109.83393 110.32391 110.70882 + A2 108.15407 108.23653 108.46326 108.63336 108.79305 + A3 106.12804 107.51453 108.69878 109.70860 110.28807 + A4 112.76127 112.03327 111.31792 110.75484 110.40437 + A5 105.75203 105.98854 106.39223 106.82707 107.34031 + A6 103.94483 103.41617 103.12293 102.99013 103.08360 + A7 110.80089 110.66475 110.49039 110.18932 109.84089 + A8 106.29432 106.38363 106.45256 106.49788 106.50041 + A9 104.81403 104.64433 104.51568 104.44370 104.41360 + D1 6.32767 14.32766 22.32766 30.32770 38.32781 + D2 -106.61953 -97.77913 -89.31647 -81.12584 -73.33687 + D3 121.20032 131.18820 140.99561 150.61973 159.67424 + D4 8.25313 19.08142 29.35148 39.16619 48.00957 + D5 -6.32774 -6.32775 -6.32776 -6.32778 -6.32762 + D6 107.00062 106.78409 106.58657 106.38279 106.18455 + D7 107.72150 107.37662 107.37800 107.57123 108.06111 + D8 -138.95014-139.51153-139.70767-139.71820-139.42673 + 231 232 233 234 235 + Eigenvalues -- -167.19461-167.19214-167.18988-167.18814-167.18717 + R1 1.43721 1.44389 1.45043 1.45584 1.45868 + R2 1.01834 1.01796 1.01736 1.01679 1.01627 + R3 1.00955 1.01022 1.01102 1.01207 1.01344 + R4 1.43222 1.43181 1.43194 1.43239 1.43315 + R5 1.01622 1.01606 1.01549 1.01455 1.01349 + R6 1.01597 1.01609 1.01620 1.01623 1.01620 + R7 1.01395 1.01385 1.01373 1.01361 1.01347 + A1 110.69457 110.33811 109.93992 109.48040 109.00042 + A2 108.82927 108.64757 108.45070 108.23428 108.12449 + A3 110.39611 109.70972 108.69425 107.39520 105.99069 + A4 109.69132 110.09244 110.68410 111.45641 112.30136 + A5 107.18102 106.66122 106.15891 105.78288 105.55487 + A6 102.70404 102.62827 102.69913 102.99487 103.51538 + A7 109.01871 109.42918 109.77781 110.02478 110.16658 + A8 106.16728 106.12451 106.04530 105.93313 105.80194 + A9 104.17426 104.13078 104.15111 104.21492 104.31843 + D1 38.32766 30.32764 22.32767 14.32767 6.32778 + D2 -72.47415 -80.31079 -88.40682 -96.90548-105.78148 + D3 159.82276 150.63856 141.04396 131.09804 121.11664 + D4 49.02094 40.00014 30.30947 19.86489 9.00737 + D5 1.67222 1.67225 1.67226 1.67226 1.67224 + D6 113.36345 113.47749 113.61957 113.74908 113.86659 + D7 115.39366 114.92675 114.62771 114.66592 115.04320 + D8 -132.91511-133.26801-133.42497-133.25726-132.76245 + 236 237 238 239 240 + Eigenvalues -- -167.18717-167.18814-167.18998-167.19243-167.19520 + R1 1.45856 1.45521 1.44931 1.44195 1.43411 + R2 1.01588 1.01555 1.01528 1.01502 1.01479 + R3 1.01518 1.01715 1.01910 1.02076 1.02203 + R4 1.43410 1.43515 1.43620 1.43721 1.43807 + R5 1.01249 1.01167 1.01108 1.01068 1.01041 + R6 1.01611 1.01596 1.01579 1.01564 1.01554 + R7 1.01330 1.01313 1.01298 1.01289 1.01286 + A1 108.46073 107.95101 107.53277 107.24950 107.10333 + A2 108.06393 108.11006 108.26890 108.53082 108.85916 + A3 104.57468 103.42574 102.70470 102.47663 102.65021 + A4 113.09267 113.75746 114.23749 114.53292 114.70434 + A5 105.41183 105.35338 105.34387 105.35756 105.39636 + A6 104.20698 104.96362 105.65877 106.19893 106.57927 + A7 110.21070 110.16940 110.05958 109.89457 109.68873 + A8 105.67815 105.58563 105.54655 105.56793 105.64414 + A9 104.47076 104.65917 104.87048 105.08078 105.26019 + D1 -1.67229 -9.67236 -17.67235 -25.67236 -33.67238 + D2 -114.89441-124.09157-133.16993-141.99136-150.57428 + D3 111.15337 101.59627 92.64233 84.36685 76.64595 + D4 -2.06875 -12.82294 -22.85525 -31.95215 -40.25596 + D5 1.67223 1.67221 1.67225 1.67224 1.67222 + D6 113.99967 114.15164 114.32643 114.50570 114.65816 + D7 115.62395 116.32274 116.98594 117.50544 117.89620 + D8 -132.04861-131.19783-130.35988-129.66110-129.11786 + 241 242 243 244 245 + Eigenvalues -- -167.19800-167.20058-167.20273-167.20430-167.20525 + R1 1.42660 1.41988 1.41401 1.40871 1.40580 + R2 1.01444 1.01397 1.01336 1.01242 1.01150 + R3 1.02260 1.02265 1.02244 1.02116 1.01958 + R4 1.43900 1.43974 1.44109 1.44114 1.44137 + R5 1.01024 1.01009 1.01003 1.00990 1.00980 + R6 1.01551 1.01555 1.01567 1.01570 1.01574 + R7 1.01291 1.01302 1.01315 1.01340 1.01365 + A1 107.15356 107.35680 107.73256 108.22023 108.77060 + A2 109.29786 109.81451 110.48866 111.09709 111.80982 + A3 103.26949 104.18278 105.34346 106.64859 107.95735 + A4 114.76890 114.80840 114.83619 114.93683 115.02685 + A5 105.42665 105.45805 105.44811 105.49042 105.52888 + A6 106.72269 106.68525 106.53915 106.22977 105.82129 + A7 109.45212 109.21673 108.96287 108.77980 108.66672 + A8 105.75814 105.90015 106.01239 106.17732 106.31860 + A9 105.38609 105.44356 105.43655 105.38192 105.25688 + D1 -41.67215 -49.67216 -57.67233 -65.67236 -73.67237 + D2 -158.80527-166.80159-174.63069 177.66695 170.09490 + D3 69.58763 63.00108 56.91298 51.09008 45.45365 + D4 -47.54550 -54.12835 -60.04538 -65.57061 -70.77908 + D5 1.67242 1.67242 1.67226 1.67221 1.67223 + D6 114.75346 114.78336 114.71467 114.64919 114.52261 + D7 118.06501 118.10127 118.00739 117.91067 117.73783 + D8 -128.85396-128.78778-128.95020-129.11235-129.41179 + 246 247 248 249 250 + Eigenvalues -- -167.20553-167.20516-167.20420-167.20270-167.20078 + R1 1.40343 1.40229 1.40281 1.40516 1.41125 + R2 1.01045 1.00935 1.00837 1.00756 1.00741 + R3 1.01780 1.01589 1.01398 1.01217 1.01081 + R4 1.44166 1.44166 1.44136 1.44058 1.43902 + R5 1.00983 1.00990 1.01006 1.01031 1.01061 + R6 1.01579 1.01580 1.01579 1.01579 1.01580 + R7 1.01389 1.01414 1.01437 1.01457 1.01470 + A1 109.37880 109.98648 110.48757 110.81551 110.61059 + A2 112.57852 113.35960 114.05370 114.57636 114.54769 + A3 109.31433 110.63660 111.79792 112.71297 112.89675 + A4 115.09559 115.13575 115.09391 114.95702 114.71294 + A5 105.51632 105.48386 105.37873 105.18454 104.76604 + A6 105.36569 104.88051 104.36150 103.86663 103.41413 + A7 108.60814 108.61872 108.70766 108.87877 109.19774 + A8 106.41561 106.49413 106.54278 106.56749 106.55763 + A9 105.11098 104.94603 104.78043 104.61255 104.44892 + D1 -81.67238 -89.67235 -97.67233-105.67236-113.67236 + D2 162.62546 155.21961 147.94260 140.73577 133.65889 + D3 40.06176 34.77119 29.26044 23.23724 15.28573 + D4 -75.64040 -80.33685 -85.12463 -90.35463 -97.38302 + D5 1.67222 1.67224 1.67223 1.67226 1.67225 + D6 114.37513 114.22844 114.10246 114.00006 113.95390 + D7 117.46066 117.12693 116.64511 116.03197 115.13784 + D8 -129.83643-130.31687-130.92466-131.64023-132.58051 + 251 252 253 254 255 + Eigenvalues -- -167.19870-167.19706-167.19628-167.19627-167.19678 + R1 1.42502 1.44227 1.45404 1.46034 1.46282 + R2 1.00903 1.01197 1.01443 1.01612 1.01712 + R3 1.01074 1.01222 1.01419 1.01600 1.01733 + R4 1.43618 1.43316 1.43128 1.43037 1.43016 + R5 1.01089 1.01121 1.01170 1.01227 1.01287 + R6 1.01588 1.01585 1.01576 1.01573 1.01579 + R7 1.01464 1.01429 1.01387 1.01353 1.01331 + A1 109.20487 107.12944 105.68581 104.87462 104.50030 + A2 113.05351 110.31336 107.85218 106.07856 104.94018 + A3 111.19598 107.87509 105.07104 103.27272 102.30814 + A4 114.27333 113.45173 112.31246 111.12492 110.07786 + A5 103.91359 102.96680 102.43776 102.19710 102.14612 + A6 103.07483 103.07461 103.26435 103.48324 103.67644 + A7 109.76261 110.28894 110.44725 110.31558 109.99696 + A8 106.47436 106.32468 106.19533 106.11582 106.06890 + A9 104.35637 104.47247 104.74283 105.02421 105.27235 + D1 -121.67214-129.67234-137.67234-145.67225-153.67218 + D2 126.77388 119.66104 112.17719 104.49676 96.68424 + D3 2.68421 -12.50572 -25.69872 -36.78103 -46.40097 + D4 -108.86977-123.17234-135.84919-146.61203-156.04456 + D5 1.67238 1.67228 1.67225 1.67224 1.67236 + D6 114.06802 114.37301 114.69533 114.91941 115.03363 + D7 113.72946 112.27269 111.30150 110.67146 110.30503 + D8 -133.87490-135.02658-135.67542-136.08137-136.33371 + 256 257 258 259 260 + Eigenvalues -- -167.19756-167.19843-167.19927-167.20003-167.20070 + R1 1.46322 1.46217 1.46066 1.45858 1.45594 + R2 1.01763 1.01782 1.01758 1.01716 1.01644 + R3 1.01821 1.01871 1.01867 1.01832 1.01769 + R4 1.43008 1.43044 1.43082 1.43154 1.43233 + R5 1.01333 1.01368 1.01392 1.01380 1.01358 + R6 1.01596 1.01616 1.01639 1.01653 1.01663 + R7 1.01318 1.01310 1.01308 1.01306 1.01308 + A1 104.35742 104.40258 104.56575 104.92833 105.41000 + A2 104.34419 104.13203 104.18347 104.44845 104.83308 + A3 101.97764 101.99106 102.24034 102.69279 103.19720 + A4 109.25732 108.69802 108.32696 108.20424 108.23720 + A5 102.16860 102.19588 102.33251 102.53645 102.85217 + A6 103.81415 103.89761 103.95101 104.00317 104.03822 + A7 109.60132 109.15315 108.72058 108.24571 107.82263 + A8 106.05397 106.04921 106.05311 106.06842 106.07356 + A9 105.43938 105.58369 105.67819 105.73648 105.76050 + D1 -161.67235-169.67216-177.67235 174.32762 166.32766 + D2 88.81151 80.90276 72.91360 64.81142 56.62508 + D3 -55.01972 -63.06237 -70.71790 -78.00327 -85.13173 + D4 -164.53586-172.48745 179.86805 172.48052 165.16569 + D5 1.67227 1.67237 1.67225 1.67222 1.67224 + D6 115.03426 114.99056 114.90204 114.75984 114.59888 + D7 110.08353 109.94218 109.98011 110.18464 110.56502 + D8 -136.55448-136.73963-136.79010-136.72775-136.50835 + 261 262 263 264 265 + Eigenvalues -- -167.20129-167.20184-167.20238-167.20294-167.20353 + R1 1.45291 1.44925 1.44483 1.43979 1.43382 + R2 1.01555 1.01449 1.01345 1.01256 1.01195 + R3 1.01692 1.01597 1.01500 1.01393 1.01293 + R4 1.43321 1.43415 1.43508 1.43587 1.43661 + R5 1.01311 1.01252 1.01187 1.01123 1.01071 + R6 1.01667 1.01662 1.01653 1.01635 1.01619 + R7 1.01313 1.01321 1.01332 1.01343 1.01356 + A1 106.07147 106.85108 107.79192 108.75751 109.78740 + A2 105.27185 105.74016 106.24774 106.70928 107.26421 + A3 103.75306 104.34171 104.97497 105.61857 106.34932 + A4 108.38998 108.65468 108.98298 109.37717 109.80740 + A5 103.32858 103.94569 104.72617 105.59452 106.53276 + A6 104.11088 104.19987 104.37368 104.55062 104.80238 + A7 107.43018 107.09999 106.79515 106.58978 106.40524 + A8 106.07055 106.04727 106.01794 105.98010 105.94599 + A9 105.74957 105.69903 105.61869 105.49411 105.36888 + D1 158.32765 150.32768 142.32768 134.32766 126.32768 + D2 48.28025 39.80344 31.11372 22.32424 13.36240 + D3 -92.09217 -98.92368-105.57453-112.16832-118.51654 + D4 157.86042 150.55208 143.21151 135.82827 128.51818 + D5 1.67221 1.67225 1.67225 1.67220 1.67224 + D6 114.40981 114.19601 113.95881 113.71268 113.47785 + D7 111.18859 112.02552 113.12049 114.35955 115.75254 + D8 -136.07382-135.45071-134.59294-133.59997-132.44185 + 266 267 268 269 270 + Eigenvalues -- -167.20410-167.20459-167.20490-167.20494-167.20463 + R1 1.42824 1.42221 1.41786 1.41456 1.41304 + R2 1.01170 1.01174 1.01213 1.01273 1.01352 + R3 1.01192 1.01089 1.00996 1.00907 1.00836 + R4 1.43705 1.43749 1.43760 1.43754 1.43723 + R5 1.01050 1.01050 1.01084 1.01145 1.01223 + R6 1.01598 1.01576 1.01558 1.01542 1.01533 + R7 1.01371 1.01387 1.01403 1.01416 1.01426 + A1 110.68129 111.55462 112.17175 112.64285 112.88536 + A2 107.71534 108.27117 108.70485 109.10393 109.41664 + A3 107.06187 107.95177 108.73219 109.56779 110.29257 + A4 110.18756 110.59674 110.79170 110.90061 110.83452 + A5 107.37264 108.16386 108.69056 109.03872 109.17547 + A6 104.94811 105.07621 105.04143 104.88836 104.63798 + A7 106.33155 106.30688 106.36474 106.50141 106.69587 + A8 105.92035 105.89854 105.90948 105.93568 105.97585 + A9 105.21700 105.06990 104.94919 104.83331 104.71962 + D1 118.32768 110.32768 102.32763 94.32765 86.32767 + D2 4.56213 -4.23792 -12.60175 -20.67927 -28.41951 + D3 -124.94075-131.02589-137.40069-143.76668-150.44687 + D4 121.29369 114.40851 107.66993 101.22639 94.80596 + D5 1.67224 1.67225 1.67220 1.67222 1.67224 + D6 113.26467 113.07961 112.97291 112.91138 112.88288 + D7 116.97708 118.16775 118.86426 119.24268 119.22912 + D8 -131.43049-130.42488-129.83502-129.51816-129.56025 + 271 272 273 274 275 + Eigenvalues -- -167.20391-167.20276-167.20121-167.19929-167.19705 + R1 1.41329 1.41563 1.41966 1.42477 1.43059 + R2 1.01446 1.01557 1.01676 1.01772 1.01818 + R3 1.00785 1.00772 1.00803 1.00847 1.00888 + R4 1.43670 1.43586 1.43481 1.43378 1.43296 + R5 1.01318 1.01415 1.01501 1.01574 1.01628 + R6 1.01529 1.01535 1.01546 1.01561 1.01577 + R7 1.01432 1.01433 1.01427 1.01416 1.01405 + A1 112.92336 112.65867 112.22504 111.68348 111.21909 + A2 109.56919 109.59456 109.41232 109.24394 109.02118 + A3 110.89357 111.21114 111.25699 111.12335 110.91473 + A4 110.65471 110.31421 109.96684 109.67276 109.56475 + A5 109.11918 108.90561 108.60154 108.17985 107.64366 + A6 104.30761 103.93727 103.55901 103.21618 102.91593 + A7 106.96944 107.30172 107.69578 108.12892 108.58501 + A8 106.02228 106.06765 106.10950 106.14677 106.16898 + A9 104.60612 104.49098 104.39214 104.29494 104.21165 + D1 78.32765 70.32767 62.32773 54.32767 46.32763 + D2 -35.88971 -43.14209 -50.34515 -57.57064 -64.89308 + D3 -157.52793-165.28570-173.66857 177.66572 168.93679 + D4 88.25471 81.24454 73.65855 65.76741 57.71609 + D5 1.67223 1.67226 1.67226 1.67223 1.67223 + D6 112.89136 112.92360 113.00075 113.09656 113.21340 + D7 118.89030 118.27798 117.56802 116.77964 115.97241 + D8 -129.89057-130.47069-131.10349-131.79603-132.48642 + 276 277 278 279 280 + Eigenvalues -- -167.19461-167.19389-167.19640-167.19866-167.20057 + R1 1.43736 1.43599 1.42954 1.42371 1.41870 + R2 1.01830 1.01844 1.01841 1.01781 1.01687 + R3 1.00951 1.00942 1.00891 1.00827 1.00786 + R4 1.43219 1.43900 1.43932 1.44015 1.44102 + R5 1.01639 1.01665 1.01649 1.01603 1.01530 + R6 1.01596 1.01543 1.01540 1.01537 1.01531 + R7 1.01395 1.01411 1.01422 1.01436 1.01450 + A1 110.72350 110.66485 111.08534 111.66019 112.21546 + A2 108.82855 108.89821 109.07789 109.23447 109.37982 + A3 110.40021 110.48474 110.87830 111.20544 111.29250 + A4 109.64938 108.80709 108.70600 108.82223 109.13693 + A5 107.14089 107.11459 107.63798 108.09470 108.51093 + A6 102.70991 102.41395 102.67013 102.96373 103.34359 + A7 109.02050 108.03069 107.56523 107.09386 106.65901 + A8 106.16006 105.89505 105.93370 105.90806 105.87153 + A9 104.15217 104.10984 104.20154 104.29587 104.39716 + D1 38.32764 38.32774 46.32781 54.32771 62.32785 + D2 -72.44140 -71.70073 -64.19925 -56.81642 -49.62217 + D3 159.84563 159.95914 168.84188 177.74772-173.65318 + D4 49.07660 49.93067 58.31482 66.60359 74.39680 + D5 1.67223 9.67224 9.67237 9.67227 9.67239 + D6 113.33538 120.72687 120.64898 120.54395 120.45971 + D7 115.33406 122.83159 123.50116 124.20322 124.99330 + D8 -133.00280-126.11378-125.52223-124.92510-124.21939 + 281 282 283 284 285 + Eigenvalues -- -167.20208-167.20316-167.20380-167.20402-167.20389 + R1 1.41489 1.41272 1.41240 1.41409 1.41738 + R2 1.01569 1.01452 1.01352 1.01270 1.01207 + R3 1.00771 1.00786 1.00834 1.00909 1.00998 + R4 1.44198 1.44291 1.44362 1.44407 1.44432 + R5 1.01436 1.01341 1.01248 1.01171 1.01112 + R6 1.01526 1.01524 1.01526 1.01531 1.01539 + R7 1.01461 1.01467 1.01466 1.01460 1.01450 + A1 112.66533 112.92757 112.94441 112.69929 112.23673 + A2 109.46955 109.44862 109.27740 108.94819 108.53258 + A3 111.18642 110.83056 110.25276 109.49973 108.66627 + A4 109.51108 109.84970 110.07316 110.13985 110.06204 + A5 108.82788 109.00005 109.02204 108.85470 108.48627 + A6 103.69875 104.05017 104.35425 104.56686 104.67865 + A7 106.27420 105.96722 105.73173 105.57810 105.50235 + A8 105.81836 105.75461 105.68940 105.62507 105.57322 + A9 104.49572 104.57775 104.66138 104.73878 104.82338 + D1 70.32766 78.32767 86.32767 94.32766 102.32767 + D2 -42.39470 -35.08071 -27.57451 -19.77154 -11.65998 + D3 -165.40653-157.69721-150.55937-143.92558-137.55735 + D4 81.87110 88.89441 95.53845 101.97522 108.45500 + D5 9.67224 9.67226 9.67226 9.67224 9.67224 + D6 120.38777 120.32684 120.29751 120.29549 120.33831 + D7 125.69841 126.23338 126.52542 126.47690 126.07069 + D8 -123.58606-123.11204-122.84934-122.89985-123.26324 + 286 287 288 289 290 + Eigenvalues -- -167.20347-167.20288-167.20220-167.20151-167.20085 + R1 1.42208 1.42758 1.43343 1.43905 1.44414 + R2 1.01169 1.01159 1.01185 1.01244 1.01331 + R3 1.01095 1.01197 1.01299 1.01405 1.01508 + R4 1.44433 1.44415 1.44375 1.44317 1.44241 + R5 1.01083 1.01079 1.01107 1.01155 1.01220 + R6 1.01548 1.01559 1.01569 1.01578 1.01583 + R7 1.01438 1.01424 1.01411 1.01398 1.01386 + A1 111.57472 110.74287 109.79693 108.77742 107.76713 + A2 108.05083 107.55764 107.05356 106.56119 106.08219 + A3 107.81057 106.99047 106.21830 105.50408 104.83494 + A4 109.84148 109.52631 109.15149 108.77626 108.41899 + A5 107.90945 107.15427 106.28140 105.36893 104.50007 + A6 104.67360 104.55624 104.36665 104.14680 103.94858 + A7 105.50719 105.59253 105.75530 105.99266 106.29252 + A8 105.53924 105.52751 105.52904 105.53946 105.55011 + A9 104.91613 105.02058 105.12119 105.21173 105.28345 + D1 110.32766 118.32766 126.32767 134.32768 142.32769 + D2 -3.22719 5.46336 14.29910 23.15607 31.92893 + D3 -131.32544-125.08477-118.78009-112.36535-105.82163 + D4 115.11971 122.05093 129.19134 136.46305 143.77961 + D5 9.67223 9.67222 9.67223 9.67224 9.67224 + D6 120.42983 120.57581 120.75457 120.95694 121.16529 + D7 125.29412 124.21725 122.95780 121.65788 120.44323 + D8 -123.94828-124.87916-125.95986-127.05742-128.06373 + 291 292 293 294 295 + Eigenvalues -- -167.20021-167.19958-167.19890-167.19816-167.19734 + R1 1.44844 1.45198 1.45510 1.45778 1.45987 + R2 1.01432 1.01537 1.01631 1.01704 1.01753 + R3 1.01613 1.01701 1.01792 1.01850 1.01894 + R4 1.44153 1.44057 1.43970 1.43888 1.43821 + R5 1.01285 1.01345 1.01387 1.01408 1.01409 + R6 1.01584 1.01582 1.01573 1.01559 1.01539 + R7 1.01373 1.01364 1.01355 1.01349 1.01343 + A1 106.79071 106.02067 105.30280 104.79628 104.41216 + A2 105.64182 105.21078 104.74461 104.39695 104.17866 + A3 104.18729 103.59447 103.02337 102.51173 102.07096 + A4 108.12434 107.88296 107.79932 107.79382 107.97909 + A5 103.73836 103.15206 102.64279 102.32837 102.10711 + A6 103.79280 103.72748 103.63896 103.60140 103.54883 + A7 106.64611 107.02928 107.45969 107.90715 108.36447 + A8 105.56063 105.55783 105.55423 105.54034 105.52957 + A9 105.32924 105.34650 105.33714 105.29149 105.22632 + D1 150.32767 158.32773 166.32765 174.32767-177.67235 + D2 40.55612 48.97012 57.31196 65.48597 73.57300 + D3 -99.16437 -92.31272 -85.39612 -78.26640 -70.95641 + D4 151.06408 158.32968 165.58819 172.89190-179.71107 + D5 9.67220 9.67232 9.67218 9.67224 9.67224 + D6 121.36840 121.54798 121.71870 121.85300 121.97237 + D7 119.40661 118.63416 117.99964 117.63295 117.43170 + D8 -128.89719-129.49018-129.95383-130.18629-130.26817 + 296 297 298 299 300 + Eigenvalues -- -167.19645-167.19555-167.19477-167.19431-167.19445 + R1 1.46143 1.46262 1.46184 1.45940 1.45218 + R2 1.01771 1.01752 1.01692 1.01582 1.01388 + R3 1.01883 1.01836 1.01735 1.01575 1.01366 + R4 1.43771 1.43746 1.43749 1.43788 1.43886 + R5 1.01396 1.01355 1.01304 1.01250 1.01187 + R6 1.01521 1.01500 1.01493 1.01491 1.01506 + R7 1.01344 1.01350 1.01360 1.01386 1.01421 + A1 104.22178 104.13473 104.31136 104.71886 105.70702 + A2 104.15403 104.44850 105.12519 106.40264 108.41033 + A3 101.80769 101.81191 102.25213 103.38494 105.53312 + A4 108.32543 108.95371 109.76250 110.83916 112.01439 + A5 101.98928 101.90557 101.90967 101.98293 102.29214 + A6 103.48638 103.38047 103.22510 103.04004 102.81115 + A7 108.82296 109.22225 109.61198 109.83508 109.87709 + A8 105.51126 105.51802 105.52639 105.58059 105.68556 + A9 105.12541 104.98443 104.80820 104.55922 104.28735 + D1 -169.67236-161.67237-153.67235-145.67240-137.67237 + D2 81.57471 89.51541 97.40938 105.20482 112.88359 + D3 -63.31538 -55.24079 -46.46541 -36.59591 -24.91718 + D4 -172.06832-164.05300-155.38368-145.71869-134.36122 + D5 9.67224 9.67224 9.67227 9.67225 9.67224 + D6 122.04936 122.06760 122.04273 121.88276 121.64071 + D7 117.39820 117.48478 117.71305 118.10507 118.78592 + D8 -130.22467-130.11986-129.91649-129.68441-129.24561 + 301 302 303 304 305 + Eigenvalues -- -167.19548-167.19744-167.19973-167.20172-167.20324 + R1 1.43839 1.41855 1.40628 1.40222 1.40088 + R2 1.01097 1.00750 1.00634 1.00698 1.00806 + R3 1.01135 1.00970 1.01017 1.01188 1.01388 + R4 1.44091 1.44426 1.44680 1.44795 1.44859 + R5 1.01141 1.01116 1.01088 1.01058 1.01035 + R6 1.01523 1.01528 1.01524 1.01524 1.01524 + R7 1.01466 1.01499 1.01500 1.01487 1.01468 + A1 107.49675 110.03254 111.24364 111.08194 110.60394 + A2 111.21460 114.24833 115.33361 114.93755 114.21424 + A3 108.91935 112.77538 113.99054 113.29063 112.13605 + A4 113.06670 113.70937 114.03298 114.25135 114.37339 + A5 102.96944 104.11980 104.91879 105.17282 105.29539 + A6 102.63006 102.69588 103.09340 103.57003 104.04497 + A7 109.54670 108.80535 108.23552 107.99162 107.86490 + A8 105.87699 106.10150 106.20090 106.21739 106.19502 + A9 104.07238 104.08770 104.27616 104.44646 104.61356 + D1 -129.67222-121.67228-113.67219-105.67217 -97.67218 + D2 120.33187 127.35117 134.27255 141.44761 148.74235 + D3 -10.52573 6.36353 18.13946 24.61221 29.95085 + D4 -120.52165-104.61302 -93.91580 -88.26801 -83.63462 + D5 9.67225 9.67224 9.67236 9.67236 9.67234 + D6 121.34047 121.13710 121.14749 121.24183 121.36602 + D7 119.87885 121.51451 122.82141 123.50365 123.99466 + D8 -128.45294-127.02063-125.70345-124.92689-124.31167 + 306 307 308 309 310 + Eigenvalues -- -167.20419-167.20452-167.20419-167.20317-167.20149 + R1 1.40115 1.40247 1.40497 1.40858 1.41332 + R2 1.00930 1.01043 1.01153 1.01252 1.01336 + R3 1.01603 1.01792 1.01967 1.02111 1.02214 + R4 1.44884 1.44883 1.44863 1.44827 1.44780 + R5 1.01017 1.01012 1.01014 1.01020 1.01030 + R6 1.01521 1.01515 1.01507 1.01496 1.01485 + R7 1.01447 1.01423 1.01400 1.01379 1.01359 + A1 110.00221 109.36893 108.75863 108.21179 107.76441 + A2 113.36457 112.56193 111.77442 111.04178 110.37651 + A3 110.76582 109.38610 107.96775 106.57711 105.26492 + A4 114.41406 114.38463 114.32411 114.26725 114.23355 + A5 105.34167 105.36103 105.35179 105.32319 105.28680 + A6 104.48142 104.95932 105.39696 105.76586 106.04272 + A7 107.82318 107.83708 107.91864 108.06619 108.26566 + A8 106.14610 106.06011 105.94666 105.80639 105.64587 + A9 104.78210 104.92722 105.04736 105.12885 105.15702 + D1 -89.67234 -81.67237 -73.67240 -65.67238 -57.67237 + D2 156.16667 163.59134 171.09779 178.69765-173.59798 + D3 34.95715 40.13510 45.43711 50.96744 56.77882 + D4 -79.20384 -74.60119 -69.79270 -64.66253 -59.14679 + D5 9.67240 9.67242 9.67231 9.67223 9.67221 + D6 121.51707 121.64872 121.76870 121.86087 121.90502 + D7 124.33809 124.64369 124.87575 125.04405 125.15746 + D8 -123.81724-123.38001-123.02786-122.76731-122.60974 + 311 312 313 314 315 + Eigenvalues -- -167.19925-167.19658-167.19369-167.19087-167.18840 + R1 1.41911 1.42585 1.43335 1.44115 1.44855 + R2 1.01399 1.01443 1.01475 1.01499 1.01523 + R3 1.02265 1.02259 1.02195 1.02073 1.01904 + R4 1.44725 1.44663 1.44592 1.44509 1.44415 + R5 1.01042 1.01056 1.01074 1.01099 1.01136 + R6 1.01476 1.01472 1.01474 1.01482 1.01495 + R7 1.01344 1.01334 1.01331 1.01334 1.01343 + A1 107.44549 107.28003 107.27411 107.43118 107.72516 + A2 109.79618 109.30334 108.88393 108.54468 108.29231 + A3 104.10582 103.17964 102.56320 102.32474 102.54504 + A4 114.22228 114.21522 114.16858 114.02504 113.72165 + A5 105.25264 105.22284 105.20058 105.18800 105.18873 + A6 106.20133 106.21682 106.05735 105.70932 105.16652 + A7 108.49137 108.72398 108.94608 109.14619 109.30602 + A8 105.47636 105.31301 105.17626 105.08612 105.05984 + A9 105.12221 105.02156 104.86135 104.65940 104.44442 + D1 -49.67235 -41.67237 -33.67233 -25.67234 -17.67236 + D2 -165.76312-157.75937-149.52737-141.02415-132.21740 + D3 62.94804 69.54863 76.63895 84.28420 92.55990 + D4 -53.14273 -46.53837 -39.21609 -31.06760 -21.98514 + D5 9.67223 9.67222 9.67226 9.67225 9.67223 + D6 121.88375 121.79223 121.63994 121.45204 121.26223 + D7 125.21073 125.18042 125.02714 124.71787 124.23046 + D8 -122.57775-122.69956-123.00518-123.50233-124.17954 + 316 317 318 319 320 + Eigenvalues -- -167.18660-167.18570-167.18584-167.18697-167.18888 + R1 1.45443 1.45761 1.45779 1.45487 1.44944 + R2 1.01546 1.01573 1.01621 1.01683 1.01743 + R3 1.01707 1.01515 1.01337 1.01193 1.01086 + R4 1.44315 1.44216 1.44089 1.43989 1.43906 + R5 1.01195 1.01275 1.01377 1.01484 1.01579 + R6 1.01508 1.01518 1.01532 1.01539 1.01543 + R7 1.01356 1.01370 1.01382 1.01391 1.01397 + A1 108.12342 108.58510 109.07485 109.51039 109.88126 + A2 108.15067 108.14138 108.14542 108.28627 108.49691 + A3 103.27268 104.45111 105.86974 107.34108 108.65210 + A4 113.21059 112.53833 111.63435 110.71308 109.86654 + A5 105.21358 105.30553 105.48394 105.73286 106.11369 + A6 104.48239 103.76347 103.10599 102.59222 102.36387 + A7 109.40539 109.41679 109.36689 109.18505 108.89209 + A8 105.10564 105.21551 105.36857 105.53943 105.69551 + A9 104.25043 104.09894 103.99304 103.95313 103.95836 + D1 -9.67237 -1.67234 6.32767 14.32768 22.32765 + D2 -123.16339-114.04528-104.95673 -96.07826 -87.63249 + D3 101.52118 111.10974 121.02376 131.07913 140.98646 + D4 -11.96984 -1.26319 9.73936 20.67319 31.02632 + D5 9.67221 9.67224 9.67227 9.67226 9.67224 + D6 121.10516 120.99004 120.92153 120.87968 120.83330 + D7 123.60458 122.99409 122.45398 122.09906 122.08768 + D8 -124.96248-125.68811-126.29676-126.69352-126.75126 + 321 322 323 324 325 + Eigenvalues -- -167.19130-167.19389-167.19359-167.19091-167.18836 + R1 1.44275 1.43606 1.43482 1.44168 1.44814 + R2 1.01806 1.01846 1.01864 1.01818 1.01746 + R3 1.01002 1.00938 1.00919 1.00977 1.01062 + R4 1.43885 1.43894 1.44459 1.44470 1.44553 + R5 1.01640 1.01664 1.01706 1.01690 1.01626 + R6 1.01546 1.01545 1.01539 1.01528 1.01515 + R7 1.01404 1.01411 1.01428 1.01422 1.01419 + A1 110.27247 110.64998 110.53496 110.21597 109.83366 + A2 108.70864 108.89540 108.94741 108.85357 108.63209 + A3 109.74773 110.44683 110.59155 109.92806 108.81587 + A4 109.21074 108.80164 107.79848 108.17059 108.83162 + A5 106.60690 107.12031 107.14368 106.60625 106.13575 + A6 102.28727 102.41124 102.18853 102.04387 102.00609 + A7 108.48785 108.03508 106.95390 107.43139 107.85493 + A8 105.81681 105.89104 105.68397 105.58256 105.42795 + A9 104.01120 104.09601 104.18310 104.02374 103.92289 + D1 30.32777 38.32779 38.32769 30.32765 22.32768 + D2 -79.49394 -71.69782 -71.00690 -78.76245 -86.78707 + D3 150.68369 159.90082 160.04151 150.96168 141.23792 + D4 40.86198 49.87521 50.70692 41.87158 32.12317 + D5 9.67225 9.67227 17.67217 17.67224 17.67226 + D6 120.77570 120.71124 128.26092 128.23555 128.22917 + D7 122.35607 122.83468 130.38230 129.85670 129.55619 + D8 -126.54049-126.12634-119.02895-119.57999-119.88690 + 326 327 328 329 330 + Eigenvalues -- -167.18627-167.18497-167.18467-167.18544-167.18717 + R1 1.45384 1.45694 1.45707 1.45353 1.44767 + R2 1.01685 1.01624 1.01586 1.01545 1.01520 + R3 1.01173 1.01322 1.01505 1.01710 1.01912 + R4 1.44646 1.44778 1.44891 1.45012 1.45108 + R5 1.01532 1.01419 1.01313 1.01225 1.01163 + R6 1.01496 1.01481 1.01464 1.01449 1.01435 + R7 1.01418 1.01414 1.01407 1.01397 1.01387 + A1 109.47293 109.04876 108.61672 108.21477 107.83957 + A2 108.39301 108.22719 108.13490 108.19001 108.32495 + A3 107.38663 105.77824 104.23520 103.06065 102.29005 + A4 109.73892 110.73287 111.70894 112.50849 113.08859 + A5 105.73645 105.45004 105.27631 105.18817 105.13745 + A6 102.26328 102.70904 103.39314 104.12441 104.82747 + A7 108.19487 108.41262 108.51610 108.51992 108.44573 + A8 105.23053 105.02808 104.85038 104.72079 104.66786 + A9 103.84831 103.83144 103.88066 103.99300 104.16302 + D1 14.32768 6.32767 -1.67237 -9.67236 -17.67235 + D2 -95.27873-104.07841-113.21446-122.39097-131.47051 + D3 131.17314 120.94574 110.87046 101.33859 92.33542 + D4 21.56674 10.53966 -0.67164 -11.38002 -21.46275 + D5 17.67226 17.67226 17.67222 17.67224 17.67226 + D6 128.19694 128.17568 128.19263 128.26203 128.39988 + D7 129.56477 129.84283 130.39751 131.04482 131.65770 + D8 -119.91056-119.65375-119.08208-118.36539-117.61468 + 331 332 333 334 335 + Eigenvalues -- -167.18961-167.19246-167.19540-167.19815-167.20049 + R1 1.44030 1.43243 1.42487 1.41818 1.41247 + R2 1.01499 1.01483 1.01453 1.01414 1.01349 + R3 1.02084 1.02213 1.02285 1.02288 1.02236 + R4 1.45188 1.45244 1.45321 1.45370 1.45414 + R5 1.01124 1.01100 1.01082 1.01072 1.01061 + R6 1.01424 1.01417 1.01417 1.01422 1.01432 + R7 1.01380 1.01377 1.01380 1.01389 1.01403 + A1 107.54989 107.36865 107.34903 107.48087 107.77323 + A2 108.56704 108.87427 109.28933 109.74315 110.29409 + A3 102.05066 102.24236 102.89287 103.85227 105.05989 + A4 113.43430 113.59658 113.63030 113.61538 113.56774 + A5 105.12349 105.14065 105.15445 105.17211 105.19246 + A6 105.38562 105.78690 105.94544 105.93354 105.77656 + A7 108.30992 108.13224 107.92482 107.70560 107.49302 + A8 104.69448 104.79539 104.94200 105.12438 105.31771 + A9 104.36680 104.57545 104.75655 104.88302 104.96127 + D1 -25.67236 -33.67233 -41.67220 -49.67238 -57.67235 + D2 -140.29777-148.87079-157.08690-165.07599-172.87541 + D3 84.03528 76.31026 69.24413 62.64385 56.49773 + D4 -30.59014 -38.88820 -46.17057 -52.75977 -58.70533 + D5 17.67225 17.67226 17.67238 17.67221 17.67223 + D6 128.58694 128.79578 128.98140 129.11534 129.20162 + D7 132.14115 132.48744 132.61892 132.62502 132.52875 + D8 -116.94417-116.38904-116.07207-115.93185-115.94186 + 336 337 338 339 340 + Eigenvalues -- -167.20225-167.20335-167.20376-167.20348-167.20255 + R1 1.40770 1.40400 1.40139 1.39981 1.39949 + R2 1.01264 1.01160 1.01040 1.00911 1.00785 + R3 1.02128 1.01979 1.01799 1.01598 1.01390 + R4 1.45453 1.45487 1.45508 1.45510 1.45488 + R5 1.01052 1.01047 1.01048 1.01055 1.01069 + R6 1.01446 1.01459 1.01472 1.01481 1.01488 + R7 1.01420 1.01440 1.01459 1.01479 1.01497 + A1 108.20316 108.74093 109.34491 109.99894 110.61915 + A2 110.96646 111.69700 112.50585 113.36994 114.22847 + A3 106.44449 107.91254 109.43305 110.94041 112.35607 + A4 113.57538 113.58347 113.59246 113.58818 113.53034 + A5 105.23304 105.26824 105.28572 105.29699 105.27160 + A6 105.50925 105.15244 104.73185 104.27665 103.78504 + A7 107.29959 107.13792 107.03590 106.99238 107.01876 + A8 105.48919 105.64794 105.77227 105.86297 105.91606 + A9 104.96185 104.92059 104.83612 104.71951 104.58449 + D1 -65.67227 -73.67234 -81.67234 -89.67238 -97.67233 + D2 179.41738 171.82033 164.30954 156.84950 149.47924 + D3 50.76002 45.31026 40.14036 35.18873 30.27740 + D4 -64.15032 -69.19708 -73.87777 -78.28939 -82.57103 + D5 17.67231 17.67228 17.67227 17.67223 17.67226 + D6 129.19755 129.15309 129.06942 128.95920 128.84133 + D7 132.41854 132.24857 132.02108 131.76149 131.41541 + D8 -116.05622-116.27062-116.58177-116.95154-117.41552 + 341 342 343 344 345 + Eigenvalues -- -167.20104-167.19903-167.19663-167.19432-167.19299 + R1 1.40016 1.40221 1.41009 1.43345 1.44954 + R2 1.00657 1.00541 1.00545 1.00961 1.01305 + R3 1.01178 1.00974 1.00847 1.01025 1.01289 + R4 1.45439 1.45358 1.45180 1.44811 1.44574 + R5 1.01093 1.01125 1.01158 1.01172 1.01209 + R6 1.01493 1.01494 1.01494 1.01487 1.01463 + R7 1.01512 1.01523 1.01525 1.01495 1.01452 + A1 111.22185 111.72521 111.27652 108.06416 105.82257 + A2 115.08858 115.85195 115.67765 112.26096 109.12783 + A3 113.71366 114.89674 114.83886 110.34571 106.32665 + A4 113.39531 113.16479 112.87608 112.45316 111.57031 + A5 105.21721 105.09806 104.59130 103.13772 102.28136 + A6 103.31763 102.87027 102.42836 102.24368 102.41289 + A7 107.09519 107.23535 107.63104 108.59874 109.11034 + A8 105.93746 105.92551 105.84194 105.52910 105.27127 + A9 104.43969 104.29261 104.09160 103.88837 104.00325 + D1 -105.67237-113.67233-121.67239-129.67233-137.67214 + D2 142.13086 134.83558 127.76621 120.93217 113.50658 + D3 25.48816 20.48545 11.75332 -7.75673 -23.62130 + D4 -86.70861 -91.00664 -98.80808-117.15223-132.44257 + D5 17.67227 17.67228 17.67230 17.67228 17.67237 + D6 128.71972 128.60784 128.51132 128.54910 128.77649 + D7 131.01979 130.52581 129.57148 127.63078 126.40897 + D8 -117.93276-118.53863-119.58950-121.49240-122.48691 + 346 347 348 349 350 + Eigenvalues -- -167.19266-167.19303-167.19376-167.19465-167.19555 + R1 1.45796 1.46084 1.46125 1.46073 1.45910 + R2 1.01533 1.01664 1.01728 1.01754 1.01740 + R3 1.01524 1.01702 1.01829 1.01898 1.01903 + R4 1.44469 1.44416 1.44424 1.44437 1.44484 + R5 1.01272 1.01332 1.01388 1.01421 1.01440 + R6 1.01441 1.01433 1.01437 1.01448 1.01464 + R7 1.01414 1.01390 1.01383 1.01379 1.01383 + A1 104.65911 104.15812 103.99999 104.00414 104.22693 + A2 106.81386 105.41754 104.65820 104.20691 104.18402 + A3 103.73887 102.39443 101.84130 101.68651 101.92270 + A4 110.43883 109.38907 108.58339 107.93749 107.55931 + A5 101.90307 101.82500 101.87216 101.89455 102.00443 + A6 102.62215 102.90332 103.08198 103.14054 103.20587 + A7 109.21398 109.03148 108.72972 108.36441 107.95566 + A8 105.11579 105.05365 105.02130 105.03024 105.03840 + A9 104.24541 104.46836 104.63104 104.77803 104.86548 + D1 -145.67235-153.67218-161.67212-169.67240-177.67234 + D2 105.85328 97.93379 89.98541 82.12466 74.13223 + D3 -36.06959 -46.26290 -55.18416 -63.50236 -71.17862 + D4 -144.54396-154.65693-163.52663-171.70530-179.37404 + D5 17.67227 17.67235 17.67238 17.67222 17.67226 + D6 129.02259 129.16962 129.21172 129.22886 129.16077 + D7 125.67230 125.34021 125.18744 125.01206 125.02968 + D8 -122.97737-123.16252-123.27322-123.43130-123.48181 + 351 352 353 354 355 + Eigenvalues -- -167.19639-167.19717-167.19790-167.19860-167.19932 + R1 1.45699 1.45426 1.45129 1.44764 1.44321 + R2 1.01692 1.01625 1.01529 1.01424 1.01318 + R3 1.01868 1.01803 1.01722 1.01624 1.01516 + R4 1.44557 1.44637 1.44729 1.44826 1.44904 + R5 1.01437 1.01413 1.01372 1.01312 1.01248 + R6 1.01481 1.01496 1.01506 1.01514 1.01518 + R7 1.01392 1.01403 1.01416 1.01429 1.01443 + A1 104.61730 105.18997 105.89323 106.77840 107.75212 + A2 104.34623 104.68121 105.02558 105.43626 105.90098 + A3 102.33441 102.86154 103.40086 104.00620 104.64768 + A4 107.37336 107.35639 107.43895 107.62296 107.89997 + A5 102.21329 102.51430 103.00439 103.63954 104.40366 + A6 103.24802 103.29216 103.36069 103.48230 103.63792 + A7 107.51930 107.06661 106.64960 106.22387 105.84934 + A8 105.05056 105.07174 105.08142 105.08972 105.09622 + A9 104.93109 104.97631 105.00635 105.01723 104.99002 + D1 174.32766 166.32765 158.32767 150.32765 142.32768 + D2 66.06325 57.89931 49.59600 41.13130 32.52559 + D3 -78.54056 -85.63890 -92.65017 -99.45987-106.12422 + D4 173.19502 165.93277 158.61817 151.34378 144.07370 + D5 17.67225 17.67223 17.67223 17.67220 17.67224 + D6 129.05948 128.93383 128.80218 128.64649 128.46970 + D7 125.21301 125.55718 126.15602 126.97715 127.99787 + D8 -123.39976-123.18122-122.71403-122.04856-121.20467 + 356 357 358 359 360 + Eigenvalues -- -167.20008-167.20087-167.20166-167.20238-167.20292 + R1 1.43827 1.43252 1.42683 1.42139 1.41660 + R2 1.01238 1.01176 1.01156 1.01167 1.01204 + R3 1.01409 1.01300 1.01198 1.01090 1.00993 + R4 1.44978 1.45021 1.45041 1.45045 1.45021 + R5 1.01186 1.01135 1.01113 1.01117 1.01147 + R6 1.01521 1.01521 1.01521 1.01520 1.01522 + R7 1.01456 1.01469 1.01480 1.01490 1.01499 + A1 108.82125 109.84951 110.83284 111.65559 112.33542 + A2 106.36292 106.84642 107.36716 107.82847 108.35786 + A3 105.33275 106.04276 106.84867 107.66075 108.56221 + A4 108.21275 108.56761 108.89926 109.17790 109.37005 + A5 105.27128 106.19176 107.04914 107.80257 108.39805 + A6 103.87110 104.08482 104.33139 104.43445 104.48666 + A7 105.48012 105.19882 104.96304 104.81633 104.74535 + A8 105.10982 105.12329 105.15419 105.20029 105.25930 + A9 104.96931 104.90647 104.86800 104.80196 104.74977 + D1 134.32768 126.32766 118.32765 110.32765 102.32766 + D2 23.75133 14.92855 6.07739 -2.55699 -11.02473 + D3 -112.64125-119.07138-125.31672-131.60023-137.74211 + D4 136.78240 129.52951 122.43302 115.51513 108.90549 + D5 17.67224 17.67220 17.67218 17.67219 17.67222 + D6 128.30647 128.13202 128.00975 127.89764 127.83505 + D7 129.19435 130.47509 131.70871 132.74550 133.54500 + D8 -120.17142-119.06510-117.95372-117.02905-116.29217 + 361 362 363 364 365 + Eigenvalues -- -167.20318-167.20309-167.20257-167.20161-167.20019 + R1 1.41358 1.41152 1.41213 1.41405 1.41782 + R2 1.01271 1.01354 1.01455 1.01574 1.01692 + R3 1.00903 1.00822 1.00780 1.00758 1.00773 + R4 1.44981 1.44922 1.44835 1.44739 1.44640 + R5 1.01208 1.01286 1.01380 1.01475 1.01568 + R6 1.01523 1.01528 1.01532 1.01538 1.01545 + R7 1.01504 1.01508 1.01501 1.01491 1.01475 + A1 112.76931 113.03234 112.96076 112.70746 112.20044 + A2 108.72762 109.11219 109.28745 109.35018 109.33051 + A3 109.39337 110.20555 110.81115 111.21421 111.35973 + A4 109.39800 109.31632 109.02544 108.66484 108.21816 + A5 108.74364 108.95468 108.90691 108.76533 108.47817 + A6 104.36627 104.17012 103.86777 103.52128 103.15245 + A7 104.76727 104.85408 105.04279 105.30064 105.63220 + A8 105.33842 105.42970 105.51399 105.60088 105.66732 + A9 104.70899 104.66837 104.63852 104.58663 104.51855 + D1 94.32764 86.32764 78.32764 70.32764 62.32764 + D2 -19.07985 -26.91705 -34.38421 -41.72188 -48.92984 + D3 -144.16929-150.68044-157.81921-165.42958-173.61338 + D4 102.42322 96.07486 89.46894 82.52090 75.12914 + D5 17.67220 17.67222 17.67222 17.67225 17.67226 + D6 127.82863 127.85256 127.92632 128.00521 128.08906 + D7 133.89462 133.99943 133.65973 133.16907 132.47954 + D8 -115.94894-115.82023-116.08617-116.49796-117.10367 + 366 367 368 369 370 + Eigenvalues -- -167.19835-167.19612-167.19359-167.19370-167.19619 + R1 1.42254 1.42844 1.43478 1.43364 1.42752 + R2 1.01785 1.01851 1.01853 1.01877 1.01886 + R3 1.00801 1.00854 1.00910 1.00912 1.00857 + R4 1.44558 1.44499 1.44474 1.44914 1.44908 + R5 1.01648 1.01698 1.01712 1.01754 1.01744 + R6 1.01547 1.01548 1.01541 1.01579 1.01589 + R7 1.01455 1.01439 1.01427 1.01447 1.01460 + A1 111.64136 111.03081 110.56996 110.38087 110.87027 + A2 109.21481 109.10899 108.97031 109.04646 109.11438 + A3 111.35676 111.05791 110.64260 110.78734 111.10836 + A4 107.87416 107.66465 107.74806 106.72368 106.67949 + A5 108.03698 107.59159 107.10247 107.20589 107.71661 + A6 102.77766 102.43252 102.17532 102.00638 102.31093 + A7 106.03917 106.48420 106.95454 105.88092 105.45159 + A8 105.71446 105.72239 105.67697 105.53635 105.58084 + A9 104.42023 104.30570 104.17012 104.36557 104.49768 + D1 54.32765 46.32765 38.32766 38.32774 46.32785 + D2 -56.12356 -63.42730 -70.95134 -70.36100 -62.90341 + D3 177.91363 169.05276 160.14218 160.25143 169.01443 + D4 67.46241 59.29781 50.86318 51.56268 59.78317 + D5 17.67224 17.67225 17.67225 25.67217 25.67238 + D6 128.16362 128.22105 128.24365 135.96564 135.95882 + D7 131.67192 130.93883 130.31219 137.98597 138.66053 + D8 -117.83671-118.51236-119.11640-111.72056-111.05303 + 371 372 373 374 375 + Eigenvalues -- -167.19833-167.20005-167.20132-167.20213-167.20250 + R1 1.42193 1.41725 1.41379 1.41190 1.41175 + R2 1.01815 1.01713 1.01592 1.01473 1.01368 + R3 1.00805 1.00773 1.00765 1.00784 1.00835 + R4 1.44960 1.45041 1.45144 1.45258 1.45363 + R5 1.01692 1.01616 1.01521 1.01423 1.01330 + R6 1.01586 1.01576 1.01562 1.01548 1.01533 + R7 1.01479 1.01501 1.01522 1.01538 1.01548 + A1 111.50739 112.14225 112.65605 112.96133 113.01822 + A2 109.15534 109.18521 109.16146 109.05455 108.82859 + A3 111.34634 111.34236 111.12722 110.68175 110.04110 + A4 106.89653 107.30614 107.77281 108.19621 108.49636 + A5 108.12841 108.50859 108.78237 108.92027 108.90832 + A6 102.63786 103.03049 103.37467 103.69444 103.95569 + A7 105.06705 104.72866 104.46528 104.28103 104.16742 + A8 105.56471 105.50557 105.41870 105.30770 105.19054 + A9 104.62415 104.70637 104.74366 104.74247 104.73441 + D1 54.32775 62.32780 70.32765 78.32768 86.32767 + D2 -55.55229 -48.36445 -41.11595 -33.76538 -26.21686 + D3 177.76758-173.78164-165.71817-158.15853-151.10720 + D4 67.88754 75.52611 82.83824 89.74842 96.34827 + D5 25.67230 25.67235 25.67223 25.67226 25.67226 + D6 135.93981 135.87464 135.78000 135.66619 135.57073 + D7 139.33604 140.09074 140.74385 141.22900 141.47224 + D8 -110.39646-109.70698-109.14837-108.77707-108.62929 + 376 377 378 379 380 + Eigenvalues -- -167.20245-167.20204-167.20137-167.20053-167.19963 + R1 1.41341 1.41663 1.42118 1.42652 1.43222 + R2 1.01281 1.01213 1.01168 1.01153 1.01174 + R3 1.00909 1.00997 1.01094 1.01197 1.01302 + R4 1.45450 1.45518 1.45563 1.45584 1.45577 + R5 1.01250 1.01189 1.01155 1.01149 1.01171 + R6 1.01520 1.01509 1.01500 1.01491 1.01484 + R7 1.01552 1.01551 1.01547 1.01540 1.01530 + A1 112.81229 112.37157 111.71458 110.87325 109.89236 + A2 108.48200 108.05895 107.58743 107.10625 106.62396 + A3 109.25249 108.39930 107.53056 106.70078 105.92223 + A4 108.64262 108.63940 108.49885 108.26041 107.96369 + A5 108.72233 108.33632 107.75427 106.99705 106.13010 + A6 104.12404 104.18690 104.13154 103.97068 103.74608 + A7 104.13205 104.16972 104.28725 104.48076 104.74664 + A8 105.07498 104.97007 104.87746 104.80426 104.74688 + A9 104.71932 104.70825 104.70389 104.71096 104.71872 + D1 94.32767 102.32767 110.32767 118.32767 126.32767 + D2 -18.39443 -10.27120 -1.84824 6.81559 15.60784 + D3 -144.49067-138.12021-131.87445-125.62258-119.31032 + D4 102.78724 109.28092 115.94964 122.86534 129.96984 + D5 25.67224 25.67224 25.67223 25.67222 25.67223 + D6 135.49848 135.46224 135.46762 135.52082 135.60764 + D7 141.40710 140.99529 140.24314 139.20626 138.00470 + D8 -108.76666-109.21471-109.96147-110.94514-112.05989 + 381 382 383 384 385 + Eigenvalues -- -167.19874-167.19791-167.19713-167.19639-167.19565 + R1 1.43770 1.44270 1.44689 1.45034 1.45369 + R2 1.01228 1.01310 1.01409 1.01513 1.01604 + R3 1.01410 1.01517 1.01625 1.01720 1.01809 + R4 1.45544 1.45484 1.45407 1.45318 1.45215 + R5 1.01217 1.01277 1.01339 1.01397 1.01442 + R6 1.01478 1.01473 1.01467 1.01460 1.01451 + R7 1.01519 1.01506 1.01492 1.01477 1.01457 + A1 108.82541 107.75562 106.74935 105.91915 105.06919 + A2 106.16442 105.72252 105.30328 104.94881 104.58718 + A3 105.20880 104.54950 103.94318 103.38167 102.76459 + A4 107.65796 107.37174 107.16024 106.99468 106.87377 + A5 105.22065 104.35062 103.57290 102.97722 102.48581 + A6 103.49946 103.27791 103.10624 103.03591 102.93014 + A7 105.07041 105.43934 105.83346 106.23257 106.65981 + A8 104.70746 104.67654 104.65758 104.63111 104.62567 + A9 104.72494 104.72139 104.70657 104.68759 104.66067 + D1 134.32768 142.32766 150.32768 158.32770 166.32767 + D2 24.42056 33.15365 41.74393 50.11923 58.46958 + D3 -112.88014-106.31539 -99.59819 -92.69171 -85.82366 + D4 137.21274 144.51061 151.81807 159.09982 166.31825 + D5 25.67224 25.67217 25.67221 25.67240 25.67223 + D6 135.72149 135.84540 135.97216 136.09442 136.22821 + D7 136.75819 135.58917 134.58199 133.83960 133.21637 + D8 -113.19255-114.23760-115.11806-115.73838-116.22764 + 386 387 388 389 390 + Eigenvalues -- -167.19488-167.19405-167.19318-167.19235-167.19170 + R1 1.45638 1.45820 1.46007 1.46057 1.45990 + R2 1.01676 1.01722 1.01733 1.01705 1.01627 + R3 1.01868 1.01902 1.01883 1.01811 1.01682 + R4 1.45131 1.45054 1.45007 1.44982 1.44997 + R5 1.01464 1.01466 1.01454 1.01408 1.01365 + R6 1.01439 1.01427 1.01414 1.01410 1.01413 + R7 1.01441 1.01425 1.01417 1.01413 1.01421 + A1 104.48582 104.09156 103.85166 103.82669 104.01482 + A2 104.32977 104.20922 104.34524 104.75400 105.71396 + A3 102.28952 101.89968 101.74535 101.87737 102.61875 + A4 106.91549 107.09294 107.48830 108.06551 108.91760 + A5 102.15509 101.94632 101.81320 101.78071 101.78569 + A6 102.88382 102.83621 102.78153 102.67162 102.51848 + A7 107.06478 107.46577 107.81912 108.14678 108.35709 + A8 104.61583 104.61020 104.60630 104.61647 104.65106 + A9 104.62354 104.57269 104.50552 104.39794 104.25113 + D1 174.32766-177.67233-169.67234-161.67238-153.67236 + D2 66.63529 74.71155 82.69743 90.64575 98.53495 + D3 -78.64090 -71.24088 -63.44397 -55.17316 -45.96635 + D4 173.66673-178.85700-171.07420-162.85502-153.75904 + D5 25.67222 25.67225 25.67225 25.67224 25.67226 + D6 136.34164 136.44124 136.50531 136.52061 136.45578 + D7 132.84933 132.66073 132.62440 132.73707 132.96581 + D8 -116.48125-116.57028-116.54254-116.41456-116.25068 + 391 392 393 394 395 + Eigenvalues -- -167.19148-167.19204-167.19372-167.20041-167.19922 + R1 1.45616 1.44687 1.42714 1.41711 1.42638 + R2 1.01475 1.01214 1.00785 1.00872 1.01038 + R3 1.01463 1.01201 1.00901 1.00835 1.00875 + R4 1.45045 1.45173 1.45415 1.45691 1.45658 + R5 1.01305 1.01248 1.01220 1.01120 1.01153 + R6 1.01430 1.01459 1.01487 1.01482 1.01474 + R7 1.01442 1.01477 1.01520 1.01544 1.01529 + A1 104.68183 106.04952 108.93602 109.03792 108.11328 + A2 107.31294 109.77332 113.44035 112.99929 111.44613 + A3 104.26732 107.25817 112.22022 110.84906 109.61847 + A4 109.91349 110.91653 111.60148 108.74096 108.22639 + A5 101.95512 102.39481 103.50155 107.28299 106.06667 + A6 102.31133 102.06753 101.94686 104.31208 103.97765 + A7 108.44141 108.21169 107.49097 104.37146 104.75452 + A8 104.73327 104.93335 105.31232 104.78218 104.69561 + A9 104.05443 103.88485 103.92395 104.75083 104.76212 + D1 -145.67238-137.67239-129.67229-121.67234-113.67241 + D2 106.35781 114.07851 121.42019 126.05898 135.25949 + D3 -35.27521 -22.11131 -3.90344 114.58380 125.79448 + D4 -143.24502-130.36041-112.81096 2.31512 14.72639 + D5 25.67224 25.67226 25.67228 25.67228 25.67226 + D6 136.30522 136.11090 136.02916 135.51569 135.63911 + D7 133.40425 134.13519 135.57639 139.89790 138.14422 + D8 -115.96277-115.42618-114.06674-110.25869-111.88893 + 396 397 398 399 400 + Eigenvalues -- -167.19809-167.19711-167.19623-167.19538-167.19450 + R1 1.43613 1.44369 1.44870 1.45245 1.45531 + R2 1.01246 1.01428 1.01561 1.01654 1.01697 + R3 1.01022 1.01198 1.01338 1.01447 1.01510 + R4 1.45558 1.45432 1.45315 1.45207 1.45098 + R5 1.01238 1.01330 1.01401 1.01448 1.01469 + R6 1.01467 1.01460 1.01452 1.01443 1.01429 + R7 1.01511 1.01489 1.01469 1.01450 1.01433 + A1 107.06717 106.21206 105.64674 105.25946 105.03847 + A2 109.51097 107.79343 106.55186 105.71196 105.14523 + A3 107.98406 106.65818 105.72917 105.11379 104.70683 + A4 107.66441 107.23370 107.00038 106.91548 107.01140 + A5 104.74679 103.68237 102.91419 102.40639 102.06171 + A6 103.56181 103.26376 103.07076 102.95401 102.87446 + A7 105.27900 105.82206 106.33457 106.83088 107.30184 + A8 104.64850 104.62839 104.60907 104.59652 104.58524 + A9 104.75670 104.74390 104.71020 104.66134 104.59865 + D1 -105.67237 -97.67216 -89.67214 -81.67237 -73.67242 + D2 144.55407 153.49843 162.10414 170.46062 178.65082 + D3 137.49171 148.32105 158.18399 167.38088 176.14240 + D4 27.71816 39.49165 49.96027 59.51387 68.46564 + D5 25.67228 25.67235 25.67233 25.67236 25.67242 + D6 135.81276 135.99764 136.14998 136.28384 136.39459 + D7 136.25895 134.79344 133.78597 133.15268 132.77538 + D8 -113.60057-114.88127-115.73639-116.23583-116.50246 + 401 402 403 404 405 + Eigenvalues -- -167.19361-167.19275-167.19201-167.19156-167.19151 + R1 1.45737 1.45867 1.45925 1.45784 1.45605 + R2 1.01697 1.01658 1.01594 1.01520 1.01479 + R3 1.01541 1.01544 1.01535 1.01513 1.01493 + R4 1.45028 1.44981 1.44978 1.45007 1.45065 + R5 1.01464 1.01437 1.01394 1.01344 1.01292 + R6 1.01418 1.01410 1.01408 1.01416 1.01435 + R7 1.01419 1.01413 1.01416 1.01426 1.01449 + A1 105.06191 105.31699 105.81807 106.55787 107.39465 + A2 104.76620 104.55528 104.45522 104.49623 104.61272 + A3 104.45416 104.28641 104.17504 104.06480 103.93979 + A4 107.27537 107.76429 108.45412 109.24987 110.11278 + A5 101.88212 101.79696 101.78595 101.84275 101.98756 + A6 102.80432 102.69461 102.55544 102.40832 102.30536 + A7 107.70287 108.04586 108.28692 108.41684 108.41908 + A8 104.58393 104.59271 104.62507 104.67632 104.75771 + A9 104.52952 104.43113 104.31017 104.17918 104.03517 + D1 -65.67229 -57.67217 -49.67217 -41.67216 -33.67217 + D2 -173.28667-165.28893-157.35414-149.47719-141.71800 + D3 -175.44230-167.27241-159.29807-151.47221-143.70528 + D4 76.94332 85.11083 93.01996 100.72276 108.24889 + D5 25.67238 25.67230 25.67232 25.67232 25.67233 + D6 136.47599 136.50671 136.48224 136.41032 136.28559 + D7 132.63846 132.66369 132.82529 133.09461 133.50689 + D8 -116.55793-116.50190-116.36479-116.16739-115.87984 + 406 407 408 409 410 + Eigenvalues -- -167.19198-167.19299-167.19448-167.19631-167.19829 + R1 1.45153 1.44574 1.43884 1.43137 1.42386 + R2 1.01450 1.01462 1.01508 1.01578 1.01664 + R3 1.01469 1.01448 1.01421 1.01388 1.01347 + R4 1.45149 1.45259 1.45366 1.45475 1.45583 + R5 1.01248 1.01206 1.01184 1.01164 1.01151 + R6 1.01453 1.01472 1.01490 1.01501 1.01504 + R7 1.01471 1.01493 1.01511 1.01522 1.01526 + A1 108.30850 109.15867 109.88210 110.45286 110.88615 + A2 104.86045 105.21133 105.67737 106.19269 106.75158 + A3 103.91145 104.01380 104.29954 104.73807 105.35536 + A4 110.90561 111.58672 112.08495 112.41555 112.59250 + A5 102.20046 102.50658 102.88176 103.29203 103.72856 + A6 102.21877 102.19104 102.24345 102.40155 102.66670 + A7 108.30257 108.09207 107.82357 107.52228 107.21352 + A8 104.87520 105.02601 105.18897 105.36002 105.51114 + A9 103.92719 103.87381 103.89188 103.98006 104.12778 + D1 -25.67209 -17.67218 -9.67210 -1.67219 6.32780 + D2 -133.99572-126.35830-118.79285-111.31510-103.92395 + D3 -136.14725-128.78034-121.65276-114.69097-107.93015 + D4 115.52913 122.53354 129.22650 135.66613 141.81810 + D5 25.67230 25.67233 25.67222 25.67224 25.67222 + D6 136.16949 136.09139 136.07466 136.12604 136.23126 + D7 133.98396 134.56151 135.19862 135.87544 136.58704 + D8 -115.51885-115.01942-114.39894-113.67075-112.85392 + 411 412 413 414 415 + Eigenvalues -- -167.20019-167.20179-167.20287-167.20329-167.20314 + R1 1.41682 1.41049 1.40514 1.40086 1.40029 + R2 1.01744 1.01806 1.01828 1.01802 1.01806 + R3 1.01293 1.01224 1.01139 1.01035 1.01026 + R4 1.45682 1.45781 1.45884 1.45996 1.46345 + R5 1.01139 1.01126 1.01108 1.01088 1.01124 + R6 1.01498 1.01488 1.01474 1.01458 1.01467 + R7 1.01523 1.01518 1.01510 1.01502 1.01545 + A1 111.22648 111.55472 111.92051 112.41729 112.19786 + A2 107.33950 107.94986 108.58767 109.27999 109.26513 + A3 106.16349 107.13621 108.26380 109.51093 109.63271 + A4 112.66287 112.68046 112.69638 112.74190 111.89371 + A5 104.15286 104.56466 104.91752 105.25402 105.24548 + A6 103.01780 103.43765 103.89664 104.36627 104.24841 + A7 106.93243 106.67816 106.46727 106.28540 105.60428 + A8 105.62509 105.68256 105.66920 105.58092 105.42857 + A9 104.31380 104.50453 104.67142 104.78960 104.81457 + D1 14.32782 22.32780 30.32778 38.32773 38.32778 + D2 -96.59027 -89.31433 -82.05739 -74.82417 -74.28252 + D3 -101.40190 -95.12213 -89.12708 -83.47909 -83.47715 + D4 147.68001 153.23574 158.48776 163.36900 163.91255 + D5 25.67217 25.67217 25.67218 25.67224 33.67224 + D6 136.37360 136.50729 136.60164 136.62201 144.31126 + D7 137.29487 138.01021 138.68432 139.36597 146.90323 + D8 -112.00370-111.15468-110.38621-109.68426-102.45776 + 416 417 418 419 420 + Eigenvalues -- -167.20281-167.20177-167.20019-167.19826-167.19621 + R1 1.40444 1.40979 1.41608 1.42313 1.43061 + R2 1.01839 1.01817 1.01756 1.01666 1.01573 + R3 1.01126 1.01210 1.01277 1.01325 1.01363 + R4 1.46245 1.46147 1.46047 1.45955 1.45864 + R5 1.01150 1.01170 1.01186 1.01199 1.01214 + R6 1.01485 1.01501 1.01512 1.01518 1.01517 + R7 1.01547 1.01548 1.01549 1.01546 1.01540 + A1 111.75523 111.36641 111.05212 110.74735 110.36938 + A2 108.57633 107.91474 107.28480 106.68878 106.12675 + A3 108.43105 107.33442 106.36403 105.56778 104.94664 + A4 111.80201 111.74313 111.68759 111.60346 111.42899 + A5 104.97068 104.61421 104.23265 103.82019 103.39875 + A6 103.74863 103.28992 102.88978 102.53382 102.25683 + A7 105.74807 105.93028 106.14816 106.38523 106.64869 + A8 105.51030 105.53454 105.47511 105.35017 105.18085 + A9 104.70984 104.58157 104.42754 104.25992 104.10535 + D1 30.32774 22.32777 14.32777 6.32777 -1.67220 + D2 -81.50686 -88.75717 -96.07067-103.41422-110.81560 + D3 -89.22572 -95.23448-101.51740-108.07682-114.86009 + D4 158.93968 153.68058 148.08415 142.18119 135.99651 + D5 33.67248 33.67245 33.67246 33.67236 33.67224 + D6 144.28561 144.22592 144.11756 143.97400 143.83608 + D7 146.27305 145.59254 144.92254 144.23504 143.54951 + D8 -103.11382-103.85399-104.63235-105.46332-106.28664 + 421 422 423 424 425 + Eigenvalues -- -167.19428-167.19266-167.19151-167.19089-167.19080 + R1 1.43804 1.44489 1.45061 1.45483 1.45741 + R2 1.01495 1.01445 1.01431 1.01459 1.01514 + R3 1.01394 1.01421 1.01447 1.01475 1.01502 + R4 1.45769 1.45669 1.45573 1.45482 1.45422 + R5 1.01233 1.01259 1.01295 1.01335 1.01385 + R6 1.01509 1.01495 1.01476 1.01457 1.01440 + R7 1.01529 1.01513 1.01493 1.01474 1.01459 + A1 109.87143 109.21766 108.42710 107.56273 106.69573 + A2 105.59987 105.13695 104.76529 104.48744 104.33685 + A3 104.49302 104.18959 104.03440 103.99139 104.02143 + A4 111.13736 110.69918 110.11034 109.40581 108.63262 + A5 102.98917 102.61012 102.29401 102.06058 101.91322 + A6 102.07310 101.98956 101.99038 102.06501 102.17751 + A7 106.92276 107.18344 107.40559 107.55649 107.61149 + A8 104.98851 104.79784 104.62533 104.49061 104.38146 + A9 103.99179 103.93689 103.93927 103.99544 104.07651 + D1 -9.67218 -17.67221 -25.67220 -33.67219 -41.67213 + D2 -118.29377-125.85727-133.50391-141.24274-149.04827 + D3 -121.83232-128.97052-136.29131-143.77493-151.41116 + D4 129.54609 122.84442 115.87698 108.65452 101.21270 + D5 33.67216 33.67220 33.67220 33.67222 33.67223 + D6 143.73727 143.69813 143.71442 143.77843 143.84351 + D7 142.88783 142.26427 141.70577 141.23978 140.86715 + D8 -107.04707-107.70980-108.25201-108.65401-108.96157 + 426 427 428 429 430 + Eigenvalues -- -167.19113-167.19175-167.19252-167.19334-167.19415 + R1 1.45838 1.45817 1.45681 1.45495 1.45206 + R2 1.01585 1.01658 1.01696 1.01701 1.01656 + R3 1.01524 1.01542 1.01536 1.01506 1.01439 + R4 1.45388 1.45403 1.45443 1.45525 1.45627 + R5 1.01432 1.01469 1.01499 1.01501 1.01480 + R6 1.01429 1.01425 1.01425 1.01431 1.01438 + R7 1.01451 1.01454 1.01466 1.01485 1.01508 + A1 105.96701 105.39946 105.11254 105.04564 105.19379 + A2 104.27654 104.36613 104.53921 104.92417 105.51819 + A3 104.08323 104.16963 104.31149 104.55471 104.95433 + A4 107.89635 107.25577 106.81025 106.54037 106.46356 + A5 101.82055 101.83028 101.88327 102.06125 102.36199 + A6 102.30530 102.41986 102.51224 102.58433 102.65661 + A7 107.53924 107.35845 107.09339 106.75283 106.37087 + A8 104.31570 104.27482 104.23926 104.22811 104.21886 + A9 104.15774 104.24849 104.28779 104.32572 104.35464 + D1 -49.67218 -57.67216 -65.67211 -73.67219 -81.67214 + D2 -156.91320-164.83935-172.82058 179.11816 170.95030 + D3 -159.18197-167.10197-175.21777 176.39281 167.66181 + D4 93.57701 85.73084 77.63376 69.18316 60.28425 + D5 33.67226 33.67226 33.67221 33.67228 33.67226 + D6 143.87793 143.89181 143.81855 143.72627 143.61019 + D7 140.57597 140.42410 140.37388 140.50871 140.83959 + D8 -109.21836-109.35636-109.47977-109.43731-109.22247 + 431 432 433 434 435 + Eigenvalues -- -167.19498-167.19586-167.19688-167.19810-167.19942 + R1 1.44845 1.44310 1.43532 1.42491 1.41500 + R2 1.01562 1.01422 1.01230 1.01004 1.00820 + R3 1.01334 1.01180 1.01000 1.00840 1.00794 + R4 1.45747 1.45878 1.46003 1.46096 1.46114 + R5 1.01434 1.01357 1.01264 1.01180 1.01148 + R6 1.01444 1.01447 1.01447 1.01452 1.01465 + R7 1.01534 1.01559 1.01582 1.01600 1.01612 + A1 105.55117 106.11577 106.99719 108.13225 109.13363 + A2 106.44983 107.74972 109.58055 111.71136 113.41126 + A3 105.59948 106.58579 108.07807 109.90912 111.31835 + A4 106.54968 106.79093 107.21544 107.78076 108.28956 + A5 102.88355 103.65652 104.77542 106.13037 107.38812 + A6 102.76089 102.95152 103.29734 103.76294 104.12693 + A7 105.92947 105.45419 104.92438 104.40163 103.99284 + A8 104.22273 104.23997 104.27618 104.35230 104.47686 + A9 104.37582 104.42451 104.47246 104.52798 104.58120 + D1 -89.67217 -97.67219-105.67216-113.67214-121.67225 + D2 162.60890 154.01325 145.01354 135.66758 126.43512 + D3 158.41412 148.47022 137.38298 125.25840 113.60939 + D4 50.69519 40.15567 28.06869 14.59812 1.71677 + D5 33.67230 33.67232 33.67227 33.67226 33.67229 + D6 143.47008 143.35453 143.22670 143.12558 143.08058 + D7 141.47837 142.48331 144.01149 145.94003 147.73545 + D8 -108.72385-107.83448-106.43408-104.60666-102.85625 + 436 437 438 439 440 + Eigenvalues -- -167.20060-167.20145-167.20192-167.20201-167.20173 + R1 1.41001 1.40906 1.41017 1.41255 1.41587 + R2 1.00749 1.00755 1.00796 1.00859 1.00939 + R3 1.00891 1.01052 1.01239 1.01442 1.01651 + R4 1.46055 1.45923 1.45782 1.45638 1.45497 + R5 1.01184 1.01244 1.01321 1.01406 1.01492 + R6 1.01485 1.01506 1.01528 1.01549 1.01569 + R7 1.01617 1.01615 1.01605 1.01591 1.01572 + A1 109.48109 109.29521 108.89678 108.42310 107.93473 + A2 114.05196 113.90850 113.46033 112.83566 112.08602 + A3 111.62690 111.18989 110.48080 109.65560 108.76994 + A4 108.47716 108.36205 108.07998 107.70055 107.25342 + A5 108.16668 108.62646 108.86666 108.93780 108.87218 + A6 104.21434 104.16073 103.98725 103.76855 103.53355 + A7 103.77298 103.67718 103.66481 103.70812 103.80187 + A8 104.62454 104.76053 104.88536 105.00340 105.11198 + A9 104.62841 104.67626 104.72808 104.77239 104.80375 + D1 -129.67234-137.67228-145.67226-153.67227-161.67227 + D2 117.86220 109.75292 101.97810 94.38809 86.91234 + D3 104.45435 97.28945 90.84316 84.66252 78.57101 + D4 -8.01111 -15.28535 -21.50648 -27.27711 -32.84438 + D5 33.67236 33.67241 33.67242 33.67247 33.67246 + D6 143.10476 143.16998 143.26601 143.37235 143.48046 + D7 148.74412 149.19233 149.25909 149.07363 148.70460 + D8 -101.82348-101.31010-101.14731-101.22649-101.48740 + 441 442 443 444 445 + Eigenvalues -- -167.20112-167.20019-167.19895-167.19739-167.19553 + R1 1.42000 1.42419 1.42881 1.43382 1.43883 + R2 1.01036 1.01136 1.01247 1.01346 1.01449 + R3 1.01858 1.02053 1.02246 1.02402 1.02536 + R4 1.45373 1.45272 1.45201 1.45146 1.45137 + R5 1.01575 1.01644 1.01705 1.01733 1.01748 + R6 1.01590 1.01609 1.01626 1.01636 1.01642 + R7 1.01550 1.01528 1.01506 1.01490 1.01478 + A1 107.46330 107.07986 106.77690 106.52383 106.36476 + A2 111.19120 110.31093 109.35511 108.47374 107.64267 + A3 107.82765 106.86769 105.80642 104.72818 103.53022 + A4 106.75609 106.29132 105.92189 105.62091 105.57433 + A5 108.67725 108.46425 108.16752 107.87248 107.56157 + A6 103.31162 103.04665 102.79304 102.55662 102.34128 + A7 103.92358 104.08936 104.29051 104.51695 104.77566 + A8 105.21744 105.30691 105.37998 105.42794 105.44178 + A9 104.81795 104.81596 104.77968 104.72448 104.62286 + D1 -169.67222-177.67225 174.32777 166.32775 158.32772 + D2 79.49749 72.11319 64.69696 57.21987 49.60807 + D3 72.54040 66.38968 60.28356 54.07426 47.88549 + D4 -38.28989 -43.82488 -49.34725 -55.03363 -60.83417 + D5 33.67240 33.67245 33.67244 33.67247 33.67219 + D6 143.57989 143.67349 143.73782 143.78262 143.77617 + D7 148.18590 147.65310 147.07970 146.54945 146.10641 + D8 -101.90661-102.34586-102.85492-103.34040-103.78962 + 446 447 448 449 450 + Eigenvalues -- -167.19340-167.19108-167.18871-167.18653-167.18487 + R1 1.44390 1.44900 1.45373 1.45714 1.45872 + R2 1.01538 1.01604 1.01657 1.01666 1.01640 + R3 1.02609 1.02625 1.02532 1.02340 1.02047 + R4 1.45162 1.45210 1.45300 1.45439 1.45607 + R5 1.01734 1.01705 1.01640 1.01564 1.01483 + R6 1.01635 1.01622 1.01597 1.01564 1.01526 + R7 1.01474 1.01473 1.01478 1.01484 1.01490 + A1 106.28681 106.31085 106.41463 106.68937 107.24451 + A2 107.00907 106.55668 106.38293 106.58298 107.16139 + A3 102.42074 101.44150 100.83813 100.82087 101.62085 + A4 105.70723 106.06715 106.69650 107.58041 108.66252 + A5 107.26205 106.96171 106.63363 106.30353 105.93250 + A6 102.15470 102.04804 102.03120 102.13306 102.43078 + A7 105.04022 105.32327 105.59510 105.88786 106.19392 + A8 105.42640 105.37362 105.25859 105.07233 104.80541 + A9 104.50623 104.38549 104.22095 104.05267 103.86436 + D1 150.32771 142.32775 134.32771 126.32772 118.32776 + D2 41.88098 33.97058 25.86222 17.52019 8.89492 + D3 41.44043 34.71265 27.41414 19.24321 9.87033 + D4 -67.00630 -73.64452 -81.05134 -89.56432 -99.56252 + D5 33.67224 33.67245 33.67220 33.67223 33.67218 + D6 143.74479 143.70171 143.58021 143.43360 143.23577 + D7 145.75170 145.50536 145.35630 145.34619 145.45842 + D8 -104.17575-104.46538-104.73569-104.89244-104.97800 + 451 452 453 454 455 + Eigenvalues -- -167.18417-167.18489-167.18727-167.20202-167.20181 + R1 1.45555 1.44481 1.41920 1.41174 1.41174 + R2 1.01521 1.01318 1.00860 1.01379 1.01485 + R3 1.01625 1.01097 1.00437 1.00838 1.00796 + R4 1.45847 1.46193 1.46761 1.45677 1.45570 + R5 1.01391 1.01301 1.01183 1.01378 1.01486 + R6 1.01480 1.01427 1.01374 1.01544 1.01565 + R7 1.01490 1.01487 1.01494 1.01595 1.01580 + A1 108.29751 110.28926 114.61121 113.00413 113.01674 + A2 108.26614 109.93323 113.05737 108.53665 108.86994 + A3 103.84350 107.85190 114.65505 109.89828 110.61304 + A4 109.81358 110.83513 111.49898 107.78646 107.50263 + A5 105.50057 105.16067 105.08950 108.92209 108.91086 + A6 102.91034 103.68146 104.80599 103.81062 103.60603 + A7 106.45541 106.52598 106.01156 103.67968 103.75871 + A8 104.47355 104.14361 103.96944 104.97945 105.11672 + A9 103.76607 103.82003 104.15729 104.77033 104.81560 + D1 110.32783 102.32767 94.32779 86.32773 78.32768 + D2 0.06238 -9.09932 -18.66819 -25.69608 -33.31227 + D3 -1.66726 -16.47121 -39.59248-151.50819-158.34437 + D4 -111.93271-127.89820-152.58847 96.46800 90.01567 + D5 33.67226 33.67233 33.67235 33.67233 33.67226 + D6 143.09258 143.04571 143.15956 143.35089 143.47874 + D7 145.63586 146.04557 146.84592 149.11192 148.88422 + D8 -104.94382-104.58106-103.66687-101.20952-101.30930 + 456 457 458 459 460 + Eigenvalues -- -167.20117-167.20007-167.19851-167.19651-167.19411 + R1 1.41358 1.41688 1.42130 1.42670 1.43263 + R2 1.01594 1.01712 1.01817 1.01884 1.01900 + R3 1.00758 1.00769 1.00789 1.00839 1.00888 + R4 1.45424 1.45324 1.45226 1.45183 1.45173 + R5 1.01577 1.01674 1.01751 1.01804 1.01823 + R6 1.01590 1.01611 1.01632 1.01643 1.01644 + R7 1.01558 1.01532 1.01505 1.01484 1.01470 + A1 112.59765 112.10225 111.39983 110.77520 110.21045 + A2 108.97725 109.07844 109.09833 109.12756 109.12392 + A3 111.09698 111.39698 111.47453 111.34205 110.97621 + A4 106.97684 106.48419 105.98983 105.70383 105.65680 + A5 108.77764 108.51357 108.16322 107.76061 107.33047 + A6 103.25768 102.91849 102.53069 102.19004 101.88659 + A7 103.86953 104.06319 104.30908 104.61309 104.95640 + A8 105.25595 105.36313 105.44401 105.46728 105.43524 + A9 104.87155 104.87057 104.82366 104.70666 104.53599 + D1 70.32766 62.32765 54.32767 46.32768 38.32766 + D2 -40.59180 -47.85176 -55.03461 -62.35802 -69.82466 + D3 -165.93288-173.81656 177.81761 169.25411 160.42774 + D4 83.14766 76.00403 68.45533 60.56842 52.27542 + D5 33.67225 33.67224 33.67226 33.67227 33.67226 + D6 143.63200 143.74395 143.81714 143.81507 143.74833 + D7 148.36217 147.72719 146.99262 146.31074 145.70489 + D8 -101.67808-102.20110-102.86250-103.54645-104.21903 + 461 462 463 464 465 + Eigenvalues -- -167.19466-167.19692-167.19877-167.20015-167.20108 + R1 1.43212 1.42614 1.42109 1.41683 1.41356 + R2 1.01909 1.01894 1.01833 1.01730 1.01608 + R3 1.00871 1.00852 1.00810 1.00787 1.00784 + R4 1.45359 1.45313 1.45353 1.45456 1.45588 + R5 1.01875 1.01857 1.01802 1.01727 1.01624 + R6 1.01713 1.01696 1.01670 1.01640 1.01610 + R7 1.01501 1.01513 1.01536 1.01566 1.01597 + A1 109.90797 110.55515 111.23204 111.95167 112.55449 + A2 109.15332 109.12297 108.97357 108.86419 108.79688 + A3 111.18044 111.42897 111.45030 111.31827 111.01191 + A4 104.90961 104.97257 105.29458 105.80836 106.36550 + A5 107.44708 107.90039 108.28549 108.62380 108.88612 + A6 101.77871 102.13840 102.46170 102.81669 103.16999 + A7 104.31016 104.05009 103.84059 103.66874 103.53807 + A8 105.31624 105.36687 105.32814 105.22668 105.09274 + A9 104.66878 104.85176 104.95726 104.97354 104.93287 + D1 38.32772 46.32783 54.32766 62.32764 70.32766 + D2 -69.43719 -62.04009 -54.69676 -47.47045 -40.24756 + D3 160.50713 169.21564 177.58782-174.17308-166.20266 + D4 52.74221 60.84772 68.56340 76.02883 83.22211 + D5 41.67232 41.67239 41.67227 41.67225 41.67227 + D6 151.59947 151.71975 151.74127 151.65728 151.51603 + D7 153.54008 154.18966 154.84816 155.55078 156.20323 + D8 -96.53277 -95.76299 -95.08284 -94.46419 -93.95302 + 466 467 468 469 470 + Eigenvalues -- -167.20157-167.20162-167.20128-167.20062-167.19972 + R1 1.41190 1.41181 1.41334 1.41643 1.42076 + R2 1.01497 1.01393 1.01303 1.01230 1.01180 + R3 1.00802 1.00850 1.00917 1.01000 1.01093 + R4 1.45729 1.45874 1.46003 1.46115 1.46200 + R5 1.01528 1.01428 1.01341 1.01273 1.01230 + R6 1.01580 1.01553 1.01528 1.01507 1.01489 + R7 1.01623 1.01644 1.01660 1.01669 1.01674 + A1 112.91165 113.01469 112.85957 112.44805 111.80524 + A2 108.57918 108.32625 107.98301 107.58189 107.14717 + A3 110.47719 109.78487 108.98064 108.12430 107.26397 + A4 106.85738 107.23326 107.45828 107.52951 107.45889 + A5 109.02309 109.00024 108.81825 108.43348 107.85898 + A6 103.44369 103.67417 103.81080 103.83515 103.74310 + A7 103.45888 103.42581 103.44677 103.52730 103.67097 + A8 104.94137 104.78061 104.62229 104.47165 104.33580 + A9 104.85227 104.74254 104.62924 104.52035 104.42666 + D1 78.32766 86.32767 94.32767 102.32767 110.32767 + D2 -32.86058 -25.30050 -17.48366 -9.36433 -0.95596 + D3 -158.80140-151.79462-145.14540-138.72581-132.41718 + D4 90.01036 96.57721 103.04327 109.58220 116.29920 + D5 41.67226 41.67226 41.67225 41.67224 41.67223 + D6 151.34528 151.15742 150.98678 150.84514 150.74735 + D7 156.67180 156.90437 156.85594 156.46264 155.74399 + D8 -93.65517 -93.61046 -93.82953 -94.36447 -95.18088 + 471 472 473 474 475 + Eigenvalues -- -167.19868-167.19762-167.19661-167.19571-167.19491 + R1 1.42594 1.43150 1.43692 1.44187 1.44613 + R2 1.01159 1.01174 1.01223 1.01300 1.01394 + R3 1.01192 1.01295 1.01401 1.01506 1.01610 + R4 1.46257 1.46280 1.46269 1.46223 1.46147 + R5 1.01217 1.01233 1.01275 1.01332 1.01396 + R6 1.01476 1.01469 1.01466 1.01466 1.01468 + R7 1.01674 1.01670 1.01661 1.01647 1.01628 + A1 110.95840 109.94853 108.84033 107.71288 106.63482 + A2 106.70462 106.26548 105.85888 105.47586 105.13365 + A3 106.44975 105.69295 105.00863 104.38177 103.80495 + A4 107.28287 107.04304 106.77992 106.52490 106.30613 + A5 107.10597 106.23794 105.31797 104.43667 103.64850 + A6 103.55098 103.29239 103.01470 102.76576 102.57565 + A7 103.87412 104.13295 104.43209 104.75411 105.08406 + A8 104.21606 104.11578 104.03815 103.98236 103.94987 + A9 104.34131 104.26549 104.19909 104.14351 104.10212 + D1 118.32767 126.32768 134.32768 142.32766 150.32766 + D2 7.68726 16.46574 25.27286 34.00431 42.60078 + D3 -126.10665-119.74095-113.25287-106.63469 -99.86911 + D4 123.25293 130.39711 137.69231 145.04197 152.40401 + D5 41.67222 41.67223 41.67223 41.67216 41.67218 + D6 150.68473 150.65831 150.66383 150.69677 150.75673 + D7 154.74250 153.56958 152.33674 151.17544 150.16323 + D8 -96.24499 -97.44434 -98.67166 -99.79995-100.75222 + 476 477 478 479 480 + Eigenvalues -- -167.19420-167.19353-167.19287-167.19219-167.19151 + R1 1.44979 1.45267 1.45517 1.45719 1.45852 + R2 1.01495 1.01584 1.01650 1.01687 1.01687 + R3 1.01707 1.01791 1.01848 1.01867 1.01826 + R4 1.46050 1.45944 1.45838 1.45750 1.45686 + R5 1.01454 1.01502 1.01522 1.01530 1.01517 + R6 1.01471 1.01472 1.01473 1.01472 1.01473 + R7 1.01605 1.01577 1.01553 1.01526 1.01505 + A1 105.68618 104.85877 104.32759 103.86753 103.66252 + A2 104.81644 104.61024 104.38872 104.40228 104.63991 + A3 103.26119 102.76145 102.38354 102.11984 102.10871 + A4 106.13066 106.05425 106.04014 106.21486 106.52623 + A5 103.02122 102.52729 102.22891 101.98992 101.88885 + A6 102.45430 102.38499 102.37216 102.33013 102.27333 + A7 105.41280 105.73126 106.03416 106.30006 106.54414 + A8 103.93517 103.94423 103.95351 103.99248 104.02939 + A9 104.07760 104.07559 104.06973 104.09333 104.10400 + D1 158.32767 166.32766 174.32768-177.67238-169.67240 + D2 51.03171 59.31592 67.44405 75.52293 83.52574 + D3 -92.96447 -85.89435 -78.57286 -71.01342 -63.01679 + D4 159.73957 167.09391 174.54352-177.81811-169.81865 + D5 41.67220 41.67221 41.67222 41.67220 41.67221 + D6 150.84182 150.95774 151.06489 151.20375 151.32063 + D7 149.37463 148.78635 148.45259 148.23226 148.19916 + D8 -101.45575-101.92811-102.15473-102.23619-102.15242 + 481 482 483 484 485 + Eigenvalues -- -167.19091-167.19056-167.19075-167.19184-167.19408 + R1 1.45919 1.45747 1.45278 1.44075 1.41291 + R2 1.01642 1.01529 1.01332 1.00999 1.00400 + R3 1.01735 1.01553 1.01311 1.01015 1.00698 + R4 1.45660 1.45668 1.45734 1.45850 1.46097 + R5 1.01487 1.01439 1.01391 1.01353 1.01361 + R6 1.01477 1.01490 1.01516 1.01549 1.01577 + R7 1.01492 1.01487 1.01499 1.01523 1.01566 + A1 103.67468 104.02023 104.93641 106.85170 111.26303 + A2 105.24240 106.33583 108.19467 110.98402 115.56062 + A3 102.51545 103.57153 105.81383 109.66601 116.25829 + A4 107.05478 107.73085 108.53181 109.21495 109.54895 + A5 101.85737 101.94752 102.21084 102.86481 104.58407 + A6 102.18195 102.01454 101.84033 101.65527 101.70859 + A7 106.71545 106.80816 106.68645 106.29798 105.42258 + A8 104.08282 104.15989 104.32954 104.66292 105.24868 + A9 104.09567 104.06220 104.01212 104.06461 104.46088 + D1 -161.67239-153.67240-145.67235-137.67226-129.67235 + D2 91.47293 99.40764 107.23261 114.92727 121.97267 + D3 -54.36762 -44.69307 -33.05563 -18.14814 5.75453 + D4 -161.22229-151.61303-140.15067-125.54861-102.60044 + D5 41.67223 41.67224 41.67228 41.67233 41.67228 + D6 151.39702 151.42630 151.39445 151.44059 151.77498 + D7 148.29715 148.54538 149.02194 149.89099 151.94385 + D8 -101.97807-101.70057-101.25589-100.34075 -97.95346 + 486 487 488 489 490 + Eigenvalues -- -167.19674-167.19908-167.20098-167.20235-167.20311 + R1 1.40226 1.40116 1.39996 1.39960 1.40006 + R2 1.00343 1.00511 1.00657 1.00813 1.00954 + R3 1.00807 1.01040 1.01264 1.01497 1.01712 + R4 1.46273 1.46360 1.46437 1.46493 1.46522 + R5 1.01325 1.01271 1.01232 1.01195 1.01176 + R6 1.01570 1.01557 1.01543 1.01529 1.01513 + R7 1.01591 1.01596 1.01599 1.01598 1.01595 + A1 112.18642 111.35140 110.72454 110.05378 109.44826 + A2 116.11380 115.04353 114.13093 113.22795 112.38739 + A3 116.83225 115.21206 113.70270 112.06575 110.46608 + A4 109.95203 110.35105 110.64876 110.88791 111.03800 + A5 105.26259 105.25889 105.30116 105.32074 105.31830 + A6 102.11606 102.47750 102.89666 103.28397 103.73465 + A7 105.09333 105.07571 105.03898 105.03998 105.05314 + A8 105.42422 105.46072 105.47540 105.44634 105.39340 + A9 104.64846 104.68741 104.72231 104.75192 104.75901 + D1 -121.67238-113.67219-105.67218 -97.67233 -89.67236 + D2 129.02754 136.44798 143.81708 151.25503 158.66715 + D3 16.29795 19.75799 24.15324 28.61654 33.45377 + D4 -93.00213 -90.12184 -86.35750 -82.45610 -78.20672 + D5 41.67236 41.67236 41.67235 41.67231 41.67232 + D6 151.92246 151.97290 152.00277 152.02465 152.01710 + D7 153.04083 153.36159 153.73333 154.04826 154.34016 + D8 -96.70907 -96.33788 -95.93625 -95.59941 -95.31506 + 491 492 493 494 495 + Eigenvalues -- -167.20321-167.20260-167.20130-167.19937-167.19691 + R1 1.40134 1.40366 1.40701 1.41143 1.41695 + R2 1.01088 1.01209 1.01309 1.01385 1.01436 + R3 1.01909 1.02082 1.02220 1.02315 1.02359 + R4 1.46534 1.46534 1.46526 1.46514 1.46502 + R5 1.01162 1.01155 1.01153 1.01154 1.01159 + R6 1.01497 1.01481 1.01466 1.01453 1.01444 + R7 1.01588 1.01579 1.01568 1.01557 1.01547 + A1 108.86945 108.34678 107.90904 107.57255 107.35483 + A2 111.62260 110.92727 110.32806 109.82082 109.39836 + A3 108.86085 107.26594 105.74138 104.34049 103.13355 + A4 111.15926 111.25977 111.35731 111.44915 111.52122 + A5 105.29980 105.27759 105.25740 105.24674 105.24819 + A6 104.16680 104.56135 104.89562 105.14710 105.28583 + A7 105.10170 105.18135 105.28084 105.38318 105.47835 + A8 105.29690 105.16310 104.99638 104.80775 104.61266 + A9 104.74732 104.71054 104.64550 104.54886 104.42195 + D1 -81.67235 -73.67237 -65.67235 -57.67233 -49.67236 + D2 166.11982 173.62587-178.79873-171.13006-163.32735 + D3 38.52416 43.81819 49.40043 55.30173 61.57718 + D4 -73.68367 -68.88357 -63.72595 -58.15600 -52.07782 + D5 41.67229 41.67224 41.67224 41.67225 41.67223 + D6 151.98564 151.92389 151.82556 151.68457 151.50462 + D7 154.59708 154.82517 155.02556 155.19225 155.30375 + D8 -95.08957 -94.92318 -94.82111 -94.79543 -94.86385 + 496 497 498 499 500 + Eigenvalues -- -167.19410-167.19120-167.18850-167.18632-167.18496 + R1 1.42350 1.43084 1.43871 1.44601 1.45194 + R2 1.01466 1.01485 1.01507 1.01533 1.01567 + R3 1.02345 1.02270 1.02135 1.01953 1.01716 + R4 1.46489 1.46467 1.46421 1.46358 1.46241 + R5 1.01168 1.01182 1.01213 1.01258 1.01344 + R6 1.01441 1.01444 1.01455 1.01474 1.01503 + R7 1.01539 1.01535 1.01535 1.01536 1.01537 + A1 107.25547 107.26416 107.38318 107.54342 107.77414 + A2 109.05556 108.79332 108.55446 108.42914 108.39359 + A3 102.19786 101.60734 101.40432 101.75811 102.70883 + A4 111.53712 111.44454 111.15569 110.63833 109.80978 + A5 105.26398 105.29042 105.35813 105.44166 105.49780 + A6 105.27873 105.09961 104.75593 104.15180 103.43492 + A7 105.55227 105.59981 105.62522 105.62577 105.59519 + A8 104.43026 104.28711 104.20282 104.19301 104.27422 + A9 104.26961 104.10677 103.94873 103.82956 103.75968 + D1 -41.67238 -33.67233 -25.67242 -17.67236 -9.67235 + D2 -155.33520-147.09613-138.59656-129.70166-120.53655 + D3 68.28753 75.49443 83.21038 91.63378 100.81868 + D4 -45.37529 -37.92937 -29.71377 -20.39552 -10.04552 + D5 41.67220 41.67225 41.67228 41.67222 41.67222 + D6 151.29347 151.07632 150.87919 150.74440 150.68745 + D7 155.32584 155.21533 154.97598 154.52647 153.88493 + D8 -95.05290 -95.38061 -95.81712 -96.40134 -97.09984 + 501 502 503 504 505 + Eigenvalues -- -167.18462-167.18537-167.18708-167.18945-167.19209 + R1 1.45476 1.45449 1.45077 1.44508 1.43851 + R2 1.01608 1.01668 1.01734 1.01816 1.01885 + R3 1.01505 1.01305 1.01140 1.01022 1.00941 + R4 1.46096 1.45902 1.45713 1.45536 1.45407 + R5 1.01440 1.01562 1.01687 1.01789 1.01853 + R6 1.01543 1.01593 1.01643 1.01685 1.01707 + R7 1.01536 1.01529 1.01517 1.01505 1.01497 + A1 108.05436 108.32317 108.69175 109.04299 109.44386 + A2 108.48140 108.62960 108.87209 109.06036 109.15353 + A3 104.17786 105.89577 107.78197 109.33323 110.45745 + A4 108.83758 107.70636 106.62735 105.73125 105.14261 + A5 105.68221 105.86642 106.17601 106.55825 106.99622 + A6 102.72170 102.09030 101.66905 101.50749 101.56582 + A7 105.50961 105.36988 105.14899 104.87802 104.58689 + A8 104.42208 104.62396 104.84589 105.05640 105.22513 + A9 103.76097 103.83440 103.97864 104.19100 104.43680 + D1 -1.67230 6.32765 14.32777 22.32781 30.32782 + D2 -111.39426-102.29411 -93.51532 -85.12822 -77.12428 + D3 110.69704 120.91690 131.48056 141.65530 151.32417 + D4 0.97508 12.29514 23.63748 34.19927 43.87208 + D5 41.67232 41.67223 41.67232 41.67233 41.67233 + D6 150.71418 150.82040 150.98136 151.19275 151.41607 + D7 153.37597 152.88846 152.68397 152.74181 153.04799 + D8 -97.58218 -97.96336 -98.00699 -97.73778 -97.20828 + 506 507 508 509 510 + Eigenvalues -- -167.19466-167.19519-167.19275-167.19020-167.18787 + R1 1.43209 1.43179 1.43810 1.44466 1.45056 + R2 1.01917 1.01910 1.01889 1.01824 1.01755 + R3 1.00885 1.00887 1.00939 1.01010 1.01133 + R4 1.45334 1.45382 1.45452 1.45597 1.45786 + R5 1.01875 1.01925 1.01904 1.01849 1.01735 + R6 1.01710 1.01755 1.01765 1.01755 1.01722 + R7 1.01499 1.01526 1.01523 1.01532 1.01548 + A1 109.94123 109.71365 109.16615 108.71146 108.28419 + A2 109.15052 109.15071 109.21833 109.15792 108.95951 + A3 111.12553 111.33585 110.70998 109.62062 107.97785 + A4 104.89420 104.32899 104.52320 105.02314 105.84913 + A5 107.44568 107.52964 107.10428 106.64322 106.27986 + A6 101.78154 101.69236 101.49150 101.40089 101.56781 + A7 104.30944 103.98333 104.15388 104.35466 104.52775 + A8 105.32707 105.23916 105.15065 105.00776 104.81778 + A9 104.66749 104.74654 104.49348 104.23745 103.99873 + D1 38.32780 38.32773 30.32770 22.32767 14.32767 + D2 -69.43334 -69.13191 -76.83207 -84.76066 -93.13404 + D3 160.45852 160.57420 151.50236 141.86464 131.53532 + D4 52.69738 53.11456 44.34259 34.77631 24.07360 + D5 41.67233 49.67221 49.67231 49.67226 49.67226 + D6 151.60179 159.53182 159.28638 159.02850 158.76140 + D7 153.53451 161.40756 160.93836 160.56598 160.49996 + D8 -96.53603 -88.73282 -89.44757 -90.07778 -90.41090 + 511 512 513 514 515 + Eigenvalues -- -167.18615-167.18534-167.18559-167.18685-167.18892 + R1 1.45429 1.45474 1.45173 1.44594 1.43859 + R2 1.01691 1.01635 1.01589 1.01548 1.01514 + R3 1.01299 1.01505 1.01734 1.01958 1.02147 + R4 1.45998 1.46187 1.46341 1.46448 1.46515 + R5 1.01607 1.01479 1.01373 1.01293 1.01241 + R6 1.01671 1.01617 1.01571 1.01536 1.01511 + R7 1.01564 1.01575 1.01580 1.01581 1.01582 + A1 107.91466 107.62288 107.39580 107.23768 107.14746 + A2 108.72790 108.53797 108.43211 108.44452 108.55065 + A3 106.04870 104.17531 102.63822 101.63967 101.24182 + A4 106.89977 108.01661 109.03800 109.85425 110.41738 + A5 105.99828 105.81526 105.68372 105.58359 105.48771 + A6 101.99584 102.64915 103.42210 104.16954 104.76533 + A7 104.67746 104.77216 104.82798 104.86287 104.89724 + A8 104.63038 104.46461 104.34092 104.27191 104.27430 + A9 103.84364 103.76333 103.75343 103.80134 103.89096 + D1 6.32768 -1.67237 -9.67234 -17.67234 -25.67218 + D2 -101.91740-111.02968-120.27830-129.44358-138.33692 + D3 120.93402 110.50848 100.57636 91.36385 82.91470 + D4 12.68895 1.15117 -10.02960 -20.40739 -29.75004 + D5 49.67226 49.67222 49.67225 49.67225 49.67241 + D6 158.57774 158.46341 158.42744 158.46715 158.57871 + D7 160.71316 161.18509 161.77982 162.36256 162.79952 + D8 -90.38136 -90.02371 -89.46499 -88.84254 -88.29418 + 516 517 518 519 520 + Eigenvalues -- -167.19152-167.19435-167.19710-167.19955-167.20149 + R1 1.43091 1.42361 1.41706 1.41171 1.40733 + R2 1.01502 1.01475 1.01456 1.01395 1.01319 + R3 1.02287 1.02366 1.02413 1.02340 1.02247 + R4 1.46557 1.46575 1.46585 1.46594 1.46595 + R5 1.01216 1.01191 1.01208 1.01177 1.01180 + R6 1.01500 1.01494 1.01502 1.01502 1.01514 + R7 1.01585 1.01591 1.01595 1.01609 1.01618 + A1 107.08549 107.10923 107.27559 107.43802 107.77120 + A2 108.66542 108.91963 109.27835 109.59713 110.04216 + A3 101.33370 101.91263 102.83030 104.02597 105.45946 + A4 110.76253 110.91433 110.85486 110.87506 110.77492 + A5 105.41242 105.37887 105.31954 105.32960 105.31289 + A6 105.11783 105.30012 105.21398 105.14155 104.88857 + A7 104.92803 104.93210 104.93957 104.88111 104.83296 + A8 104.34545 104.46608 104.62565 104.79890 104.97290 + A9 104.02329 104.15120 104.33231 104.41000 104.51657 + D1 -33.67221 -41.67218 -49.67233 -57.67219 -65.67218 + D2 -146.86571-155.13083-162.97119-170.90132-178.55184 + D3 75.04153 67.82859 61.13021 54.75373 48.83962 + D4 -38.15197 -45.63006 -52.16865 -58.47540 -64.04003 + D5 49.67232 49.67241 49.67225 49.67239 49.67239 + D6 158.76110 158.94787 159.20919 159.33813 159.50297 + D7 163.05262 163.18078 163.03791 163.02051 162.82159 + D8 -87.85861 -87.54376 -87.42515 -87.31375 -87.34783 + 521 522 523 524 525 + Eigenvalues -- -167.20282-167.20348-167.20344-167.20275-167.20144 + R1 1.40404 1.40185 1.40068 1.40046 1.40141 + R2 1.01222 1.01101 1.00968 1.00825 1.00686 + R3 1.02110 1.01937 1.01742 1.01529 1.01313 + R4 1.46604 1.46603 1.46579 1.46540 1.46474 + R5 1.01185 1.01197 1.01216 1.01244 1.01278 + R6 1.01527 1.01542 1.01557 1.01573 1.01589 + R7 1.01627 1.01634 1.01636 1.01635 1.01629 + A1 108.19380 108.69391 109.25145 109.84004 110.39208 + A2 110.58475 111.22591 111.93422 112.71113 113.49109 + A3 106.97986 108.59067 110.22696 111.86452 113.38156 + A4 110.66984 110.54355 110.38388 110.18006 109.91650 + A5 105.32790 105.34105 105.34666 105.33995 105.30003 + A6 104.54401 104.14293 103.71852 103.28045 102.84513 + A7 104.77323 104.72454 104.69907 104.69250 104.71139 + A8 105.12366 105.24275 105.33713 105.39377 105.41337 + A9 104.60058 104.66449 104.71692 104.75159 104.76919 + D1 -73.67237 -81.67234 -89.67233 -97.67235-105.67230 + D2 173.88823 166.40308 158.96152 151.55846 144.19059 + D3 43.18724 37.83089 32.70102 27.79257 22.87895 + D4 -69.25216 -74.09370 -78.66513 -82.97662 -87.25816 + D5 49.67223 49.67225 49.67225 49.67223 49.67228 + D6 159.62967 159.72661 159.81046 159.86772 159.90206 + D7 162.61177 162.36520 162.08880 161.77941 161.41758 + D8 -87.43079 -87.58044 -87.77300 -88.02510 -88.35265 + 526 527 528 529 530 + Eigenvalues -- -167.19961-167.19733-167.19475-167.19242-167.19110 + R1 1.40316 1.40606 1.41349 1.43872 1.45152 + R2 1.00549 1.00425 1.00413 1.00924 1.01263 + R3 1.01092 1.00883 1.00742 1.00963 1.01245 + R4 1.46385 1.46279 1.46138 1.45936 1.45825 + R5 1.01322 1.01371 1.01417 1.01411 1.01437 + R6 1.01604 1.01619 1.01633 1.01620 1.01591 + R7 1.01620 1.01606 1.01583 1.01540 1.01523 + A1 110.94510 111.40723 111.19977 107.19103 105.13900 + A2 114.29632 115.04331 115.10529 111.19993 108.51868 + A3 114.83909 116.09419 116.35478 110.60269 106.69586 + A4 109.57683 109.17225 108.72040 108.36575 107.82243 + A5 105.23082 105.09621 104.70726 103.09816 102.34008 + A6 102.43510 102.05057 101.66487 101.60483 101.78203 + A7 104.74540 104.79961 104.95353 105.56105 105.90070 + A8 105.39768 105.34417 105.20016 104.67775 104.31568 + A9 104.76986 104.74424 104.64864 104.24130 104.07909 + D1 -113.67236-121.67233-129.67219-137.67236-145.67222 + D2 136.83460 129.49984 122.28899 115.17827 107.47653 + D3 18.10956 13.12805 5.36468 -16.66963 -31.81269 + D4 -91.38348 -95.69978-102.67414-123.81901-138.66394 + D5 49.67229 49.67229 49.67240 49.67230 49.67231 + D6 159.91009 159.88247 159.78152 159.36172 159.16828 + D7 161.01483 160.53762 159.77343 157.84865 156.91246 + D8 -88.74737 -89.25220 -90.11745 -92.46193 -93.59157 + 531 532 533 534 535 + Eigenvalues -- -167.19069-167.19084-167.19127-167.19180-167.19236 + R1 1.45681 1.45844 1.45832 1.45710 1.45493 + R2 1.01484 1.01606 1.01668 1.01678 1.01636 + R3 1.01490 1.01654 1.01782 1.01832 1.01811 + R4 1.45774 1.45767 1.45802 1.45866 1.45983 + R5 1.01482 1.01529 1.01551 1.01564 1.01550 + R6 1.01570 1.01557 1.01545 1.01538 1.01531 + R7 1.01520 1.01528 1.01547 1.01574 1.01604 + A1 104.12933 103.76967 103.64871 103.82884 104.20686 + A2 106.61973 105.51555 104.80396 104.52611 104.48795 + A3 104.24212 103.04405 102.46100 102.37772 102.55276 + A4 107.14064 106.53934 106.09552 105.83113 105.74328 + A5 102.07360 101.98226 101.95555 102.03629 102.24583 + A6 101.92928 102.09138 102.14703 102.18920 102.19123 + A7 106.04669 106.04476 105.92691 105.74999 105.53801 + A8 104.09803 103.96507 103.88859 103.82507 103.76311 + A9 104.02907 103.98217 103.94501 103.88595 103.82974 + D1 -153.67235-161.67217-169.67214-177.67233 174.32769 + D2 99.63874 91.68502 83.77133 75.77730 67.72702 + D3 -43.80200 -53.66110 -62.58389 -70.70512 -78.39629 + D4 -150.49091-160.30391-169.14042-177.25548 175.00303 + D5 49.67229 49.67236 49.67237 49.67223 49.67229 + D6 159.08148 158.97689 158.86340 158.71022 158.54958 + D7 156.46321 156.23714 156.09079 156.11177 156.31257 + D8 -94.12761 -94.45833 -94.71819 -94.85025 -94.81014 + 536 537 538 539 540 + Eigenvalues -- -167.19292-167.19352-167.19417-167.19494-167.19584 + R1 1.45256 1.44960 1.44592 1.44160 1.43652 + R2 1.01577 1.01489 1.01393 1.01301 1.01227 + R3 1.01767 1.01690 1.01595 1.01490 1.01391 + R4 1.46089 1.46208 1.46303 1.46390 1.46416 + R5 1.01523 1.01478 1.01418 1.01354 1.01296 + R6 1.01524 1.01515 1.01505 1.01497 1.01491 + R7 1.01636 1.01666 1.01692 1.01714 1.01728 + A1 104.81763 105.61129 106.59938 107.69288 108.86418 + A2 104.59862 104.80910 105.09827 105.40473 105.77648 + A3 102.87292 103.30734 103.81057 104.35137 104.95497 + A4 105.75956 105.87103 106.05369 106.28001 106.53518 + A5 102.57815 103.07329 103.71960 104.52085 105.41961 + A6 102.23231 102.29426 102.42598 102.61716 102.90321 + A7 105.29981 105.04402 104.77997 104.49933 104.22975 + A8 103.72513 103.70021 103.70230 103.73464 103.79098 + A9 103.79436 103.78165 103.79800 103.84050 103.90882 + D1 166.32762 158.32763 150.32767 142.32766 134.32769 + D2 59.55745 51.27302 42.82569 34.22567 25.45177 + D3 -85.79130 -92.94442 -99.89146-106.70927-113.34380 + D4 167.43853 160.00097 152.60655 145.18874 137.78028 + D5 49.67219 49.67218 49.67223 49.67217 49.67224 + D6 158.41257 158.30012 158.22721 158.18818 158.18966 + D7 156.69281 157.28848 158.10064 159.12560 160.31582 + D8 -94.56681 -94.08357 -93.34438 -92.35839 -91.16676 + 541 542 543 544 545 + Eigenvalues -- -167.19686-167.19797-167.19907-167.20005-167.20081 + R1 1.43122 1.42550 1.42074 1.41637 1.41336 + R2 1.01178 1.01167 1.01191 1.01239 1.01312 + R3 1.01282 1.01184 1.01092 1.00999 1.00919 + R4 1.46434 1.46400 1.46309 1.46223 1.46092 + R5 1.01258 1.01243 1.01261 1.01308 1.01382 + R6 1.01491 1.01494 1.01503 1.01519 1.01539 + R7 1.01737 1.01740 1.01735 1.01727 1.01713 + A1 109.96129 111.01176 111.80908 112.45157 112.85192 + A2 106.14113 106.59674 106.97991 107.40880 107.79983 + A3 105.61399 106.37877 107.13851 108.01700 108.87094 + A4 106.77752 107.03215 107.14385 107.20126 107.10997 + A5 106.33921 107.24143 107.94822 108.53482 108.90550 + A6 103.18304 103.47947 103.66449 103.76112 103.76377 + A7 103.97439 103.74553 103.57671 103.45619 103.38298 + A8 103.88174 103.99420 104.12933 104.28169 104.44790 + A9 103.99722 104.10003 104.23011 104.35878 104.49968 + D1 126.32768 118.32766 110.32765 102.32766 94.32764 + D2 16.65702 7.82004 -0.75960 -9.16776 -17.29911 + D3 -119.89229-126.22479-132.66830-138.96750-145.41159 + D4 130.43705 123.26760 116.24445 109.53707 102.96166 + D5 49.67223 49.67219 49.67219 49.67227 49.67222 + D6 158.22944 158.30081 158.42968 158.57926 158.76312 + D7 161.53616 162.76407 163.68094 164.40685 164.78737 + D8 -89.90662 -88.60731 -87.56158 -86.68616 -86.12173 + 546 547 548 549 550 + Eigenvalues -- -167.20126-167.20134-167.20100-167.20022-167.19899 + R1 1.41197 1.41208 1.41370 1.41669 1.42084 + R2 1.01400 1.01501 1.01608 1.01715 1.01810 + R3 1.00856 1.00813 1.00792 1.00793 1.00811 + R4 1.45947 1.45794 1.45644 1.45511 1.45410 + R5 1.01473 1.01576 1.01681 1.01780 1.01860 + R6 1.01564 1.01592 1.01623 1.01657 1.01692 + R7 1.01693 1.01667 1.01636 1.01601 1.01568 + A1 112.97273 112.85063 112.47362 111.88879 111.17004 + A2 108.12563 108.39662 108.60698 108.77334 108.91994 + A3 109.67559 110.39837 110.98488 111.40099 111.63180 + A4 106.84066 106.43705 105.91806 105.35051 104.81778 + A5 109.07751 109.07758 108.93186 108.67307 108.33671 + A6 103.61813 103.38497 103.08254 102.74078 102.38176 + A7 103.36412 103.39032 103.45386 103.54930 103.67120 + A8 104.62001 104.79198 104.95483 105.09607 105.19966 + A9 104.65077 104.79534 104.91519 104.98760 104.99082 + D1 86.32767 78.32766 70.32765 62.32764 54.32768 + D2 -25.07863 -32.61376 -39.95573 -47.19516 -54.41646 + D3 -152.10111-159.07354-166.42861-174.17466 177.73869 + D4 96.49259 89.98504 83.28801 76.30254 68.99455 + D5 49.67225 49.67225 49.67224 49.67224 49.67227 + D6 158.97970 159.20601 159.41687 159.58127 159.66751 + D7 164.80397 164.53789 164.04344 163.40455 162.70443 + D8 -85.88858 -85.92835 -86.21194 -86.68642 -87.30033 + 551 552 553 554 555 + Eigenvalues -- -167.19730-167.19519-167.19560-167.19757-167.19912 + R1 1.42593 1.43175 1.43170 1.42584 1.42096 + R2 1.01878 1.01904 1.01885 1.01860 1.01802 + R3 1.00838 1.00874 1.00907 1.00857 1.00836 + R4 1.45355 1.45360 1.45365 1.45330 1.45377 + R5 1.01914 1.01932 1.01964 1.01945 1.01893 + R6 1.01726 1.01753 1.01762 1.01731 1.01693 + R7 1.01540 1.01524 1.01547 1.01563 1.01593 + A1 110.43904 109.76954 109.53824 110.27813 111.03560 + A2 109.05183 109.16227 109.11711 109.04357 108.81913 + A3 111.66100 111.41211 111.60521 111.80497 111.67334 + A4 104.42965 104.28939 104.06933 104.21191 104.57616 + A5 107.95453 107.55386 107.58792 108.06199 108.44151 + A6 102.03260 101.72741 101.64912 101.99655 102.32566 + A7 103.81567 103.97922 103.95616 103.84004 103.75790 + A8 105.24993 105.23617 105.17231 105.17176 105.09924 + A9 104.90842 104.74139 104.76686 104.90060 104.95253 + D1 46.32768 38.32768 38.32764 46.32780 54.32765 + D2 -61.71088 -69.16349 -68.99854 -61.61823 -54.28804 + D3 169.38237 160.71176 160.77432 169.45189 177.63259 + D4 61.34382 53.22059 53.44814 61.50586 69.01690 + D5 49.67227 49.67227 57.67236 57.67237 57.67227 + D6 159.64987 159.52358 167.51975 167.62244 167.62225 + D7 162.02449 161.43349 169.37148 170.05511 170.71313 + D8 -87.99791 -88.71519 -80.78113 -79.99482 -79.33689 + 556 557 558 559 560 + Eigenvalues -- -167.20022-167.20087-167.20110-167.20092-167.20038 + R1 1.41695 1.41389 1.41235 1.41207 1.41362 + R2 1.01712 1.01607 1.01506 1.01410 1.01322 + R3 1.00820 1.00815 1.00833 1.00872 1.00931 + R4 1.45483 1.45627 1.45784 1.45953 1.46099 + R5 1.01816 1.01712 1.01610 1.01504 1.01408 + R6 1.01658 1.01627 1.01598 1.01574 1.01552 + R7 1.01630 1.01668 1.01702 1.01731 1.01754 + A1 111.79585 112.41800 112.80975 112.96929 112.83466 + A2 108.63791 108.48140 108.23718 107.99630 107.64702 + A3 111.37827 110.94946 110.33771 109.62022 108.79941 + A4 105.11528 105.68942 106.20630 106.64205 106.89958 + A5 108.77789 109.04607 109.18523 109.19762 109.01871 + A6 102.67885 103.02451 103.30200 103.53349 103.65568 + A7 103.66546 103.57967 103.51947 103.48688 103.49118 + A8 104.98286 104.83360 104.67070 104.49098 104.32450 + A9 104.91706 104.81634 104.68090 104.50654 104.34670 + D1 62.32764 70.32768 78.32765 86.32764 94.32766 + D2 -47.06067 -39.83074 -32.45504 -24.93878 -17.12374 + D3 -174.36102-166.60045-159.29079-152.26333-145.61419 + D4 76.25067 83.24113 89.92652 96.47025 102.93441 + D5 57.67225 57.67227 57.67225 57.67223 57.67223 + D6 167.50728 167.31277 167.08609 166.82232 166.59297 + D7 171.40909 172.05831 172.53040 172.81988 172.77897 + D8 -78.75588 -78.30120 -78.05575 -78.03003 -78.30029 + 561 562 563 564 565 + Eigenvalues -- -167.19954-167.19850-167.19737-167.19624-167.19522 + R1 1.41641 1.42066 1.42573 1.43130 1.43673 + R2 1.01253 1.01201 1.01179 1.01189 1.01233 + R3 1.01007 1.01090 1.01184 1.01278 1.01379 + R4 1.46242 1.46345 1.46430 1.46466 1.46473 + R5 1.01333 1.01282 1.01263 1.01274 1.01311 + R6 1.01534 1.01522 1.01517 1.01518 1.01524 + R7 1.01772 1.01785 1.01791 1.01791 1.01782 + A1 112.46326 111.83248 110.98641 109.95789 108.81477 + A2 107.28232 106.87760 106.46568 106.07128 105.71064 + A3 107.95216 107.10992 106.31943 105.59695 104.95204 + A4 107.03441 106.99797 106.87029 106.65537 106.41585 + A5 108.65823 108.08115 107.32722 106.43786 105.49393 + A6 103.67097 103.57266 103.35503 103.07645 102.76663 + A7 103.53274 103.61633 103.74878 103.92380 104.12817 + A8 104.15341 103.99958 103.85334 103.73157 103.63685 + A9 104.17766 104.01949 103.87397 103.74783 103.64922 + D1 102.32767 110.32766 118.32767 126.32767 134.32768 + D2 -9.04054 -0.64673 7.99573 16.78636 25.62060 + D3 -139.12147-132.75186-126.38226-119.95037-113.40104 + D4 109.51032 116.27376 123.28580 130.50832 137.89188 + D5 57.67224 57.67222 57.67222 57.67221 57.67222 + D6 166.36567 166.17072 166.00863 165.88985 165.81955 + D7 172.43630 171.73047 170.74292 169.55558 168.30045 + D8 -78.87027 -79.77102 -80.92066 -82.22678 -83.55222 + 566 567 568 569 570 + Eigenvalues -- -167.19434-167.19362-167.19304-167.19255-167.19210 + R1 1.44176 1.44600 1.44978 1.45264 1.45512 + R2 1.01307 1.01396 1.01493 1.01575 1.01636 + R3 1.01476 1.01576 1.01662 1.01738 1.01784 + R4 1.46425 1.46356 1.46237 1.46116 1.46004 + R5 1.01368 1.01431 1.01492 1.01542 1.01568 + R6 1.01536 1.01549 1.01566 1.01579 1.01593 + R7 1.01767 1.01743 1.01715 1.01680 1.01644 + A1 107.65764 106.53507 105.59390 104.72864 104.17184 + A2 105.37798 105.09841 104.82932 104.68234 104.56341 + A3 104.37701 103.86810 103.41320 103.02724 102.74318 + A4 106.16005 105.93963 105.71457 105.60708 105.51341 + A5 104.58395 103.76504 103.12082 102.58711 102.28845 + A6 102.50249 102.29094 102.17703 102.10875 102.07873 + A7 104.34785 104.56258 104.77634 104.96522 105.15622 + A8 103.57601 103.55364 103.56184 103.61496 103.67169 + A9 103.57409 103.53759 103.52807 103.57497 103.63619 + D1 142.32769 150.32766 158.32768 166.32767 174.32766 + D2 34.37182 42.99609 51.43502 59.73682 67.90489 + D3 -106.70691 -99.85259 -92.82625 -85.62400 -78.17504 + D4 145.33722 152.81583 160.28108 167.78515 175.40220 + D5 57.67223 57.67216 57.67224 57.67222 57.67222 + D6 165.79115 165.81621 165.88146 166.01630 166.16979 + D7 167.10972 166.06224 165.24772 164.61069 164.24786 + D8 -84.77137 -85.79371 -86.54306 -87.04523 -87.25457 + 571 572 573 574 575 + Eigenvalues -- -167.19168-167.19131-167.19107-167.19113-167.19176 + R1 1.45706 1.45809 1.45843 1.45634 1.45050 + R2 1.01662 1.01648 1.01582 1.01442 1.01216 + R3 1.01785 1.01737 1.01621 1.01427 1.01188 + R4 1.45883 1.45805 1.45762 1.45761 1.45806 + R5 1.01584 1.01572 1.01551 1.01517 1.01482 + R6 1.01605 1.01617 1.01629 1.01647 1.01664 + R7 1.01608 1.01577 1.01553 1.01539 1.01536 + A1 103.78563 103.64674 103.76985 104.27880 105.36456 + A2 104.65789 104.94886 105.61984 106.79408 108.59176 + A3 102.66141 102.82579 103.49954 104.92029 107.40838 + A4 105.57834 105.76403 106.12900 106.61576 107.17028 + A5 102.08144 102.02086 102.02905 102.18683 102.53930 + A6 102.07984 102.04068 101.98127 101.86137 101.70211 + A7 105.30815 105.43878 105.49573 105.47755 105.34791 + A8 103.76748 103.85946 103.98883 104.15285 104.40132 + A9 103.73723 103.83618 103.94402 104.05112 104.19148 + D1 -177.67235-169.67235-161.67234-153.67239-145.67236 + D2 75.95694 83.96421 91.91397 99.83487 107.69740 + D3 -70.36734 -62.13898 -53.12568 -42.92005 -30.85150 + D4 -176.73805-168.50242-159.53937-149.41279-137.48175 + D5 57.67223 57.67224 57.67227 57.67229 57.67229 + D6 166.36875 166.55773 166.74533 166.91887 167.12057 + D7 164.04411 164.02128 164.12041 164.39742 164.89336 + D8 -87.25937 -87.09323 -86.80653 -86.35600 -85.65836 + 576 577 578 579 580 + Eigenvalues -- -167.19324-167.19556-167.19804-167.20023-167.20199 + R1 1.43774 1.41959 1.40995 1.40577 1.40334 + R2 1.00883 1.00551 1.00514 1.00598 1.00724 + R3 1.00945 1.00837 1.00966 1.01146 1.01361 + R4 1.45894 1.46043 1.46189 1.46311 1.46409 + R5 1.01460 1.01450 1.01407 1.01362 1.01314 + R6 1.01680 1.01680 1.01662 1.01647 1.01630 + R7 1.01548 1.01582 1.01616 1.01635 1.01651 + A1 107.39458 109.94787 110.72202 110.46376 110.03273 + A2 111.08857 113.50381 113.92829 113.45777 112.77792 + A3 111.22088 114.90656 115.25855 114.34010 112.96249 + A4 107.66080 108.07827 108.55346 109.00106 109.37269 + A5 103.28283 104.38057 104.98943 105.16094 105.28679 + A6 101.58176 101.69188 102.04943 102.44189 102.82847 + A7 105.10429 104.82130 104.67518 104.62607 104.58831 + A8 104.77856 105.15875 105.30679 105.37166 105.38613 + A9 104.42776 104.71496 104.80790 104.80557 104.77121 + D1 -137.67221-129.67222-121.67221-113.67220-105.67213 + D2 115.37099 122.64405 129.79649 137.09621 144.44509 + D3 -15.84561 0.59793 10.16226 16.22974 21.44754 + D4 -122.80240-107.08580 -98.36904 -93.00185 -88.43524 + D5 57.67236 57.67236 57.67238 57.67236 57.67239 + D6 167.43395 167.78781 167.89025 167.89320 167.84608 + D7 165.81500 167.20518 168.19701 168.72520 169.18455 + D8 -84.42341 -82.67937 -81.58512 -81.05396 -80.64176 + 581 582 583 584 585 + Eigenvalues -- -167.20322-167.20386-167.20384-167.20315-167.20181 + R1 1.40217 1.40206 1.40293 1.40492 1.40799 + R2 1.00863 1.00996 1.01120 1.01232 1.01324 + R3 1.01578 1.01782 1.01968 1.02129 1.02256 + R4 1.46483 1.46535 1.46567 1.46585 1.46592 + R5 1.01272 1.01243 1.01221 1.01206 1.01198 + R6 1.01613 1.01599 1.01584 1.01571 1.01560 + R7 1.01662 1.01668 1.01669 1.01666 1.01659 + A1 109.51193 108.98225 108.47330 108.00455 107.59873 + A2 112.10153 111.41033 110.79016 110.23371 109.76632 + A3 111.40794 109.83290 108.25076 106.68207 105.19616 + A4 109.69813 109.91851 110.09551 110.23445 110.35012 + A5 105.35512 105.37853 105.37749 105.37611 105.37894 + A6 103.23565 103.67433 104.10762 104.50684 104.85150 + A7 104.56498 104.54404 104.53517 104.53820 104.54264 + A8 105.36242 105.31069 105.23180 105.12348 104.99268 + A9 104.71389 104.64121 104.56105 104.47095 104.37254 + D1 -97.67235 -89.67236 -81.67239 -73.67238 -65.67236 + D2 151.80963 159.20001 166.62425 174.10233-178.35011 + D3 26.51186 31.67739 37.01473 42.52660 48.29389 + D4 -84.00617 -79.45024 -74.68863 -69.69870 -64.38385 + D5 57.67244 57.67237 57.67228 57.67223 57.67222 + D6 167.76485 167.65704 167.53561 167.39705 167.24188 + D7 169.58193 169.91063 170.19798 170.45740 170.68811 + D8 -80.32566 -80.10470 -79.93869 -79.81777 -79.74223 + 586 587 588 589 590 + Eigenvalues -- -167.19988-167.19748-167.19479-167.19206-167.18955 + R1 1.41222 1.41759 1.42402 1.43122 1.43900 + R2 1.01394 1.01441 1.01472 1.01495 1.01528 + R3 1.02344 1.02384 1.02368 1.02296 1.02161 + R4 1.46593 1.46591 1.46583 1.46563 1.46513 + R5 1.01194 1.01196 1.01204 1.01221 1.01255 + R6 1.01551 1.01546 1.01546 1.01552 1.01568 + R7 1.01650 1.01641 1.01632 1.01625 1.01620 + A1 107.27231 107.03593 106.88587 106.80927 106.80357 + A2 109.37243 109.05014 108.79820 108.62177 108.44810 + A3 103.84020 102.68130 101.79760 101.26741 101.14165 + A4 110.43165 110.46252 110.41443 110.23960 109.85632 + A5 105.39429 105.42457 105.47174 105.53154 105.63761 + A6 105.11758 105.27298 105.28228 105.11636 104.76725 + A7 104.53770 104.51698 104.47713 104.42384 104.37619 + A8 104.85086 104.71121 104.58757 104.49884 104.44636 + A9 104.26677 104.15738 104.04502 103.94076 103.85153 + D1 -57.67234 -49.67236 -41.67237 -33.67233 -25.67239 + D2 -170.70382-162.91439-154.92779-146.68583-138.16148 + D3 54.34430 60.73629 67.53779 74.82008 82.59959 + D4 -58.68718 -52.50575 -45.71763 -38.19342 -29.88949 + D5 57.67224 57.67222 57.67220 57.67225 57.67230 + D6 167.07143 166.89244 166.70964 166.54415 166.41062 + D7 170.88049 171.01092 171.04852 170.95187 170.72484 + D8 -79.72032 -79.76887 -79.91405 -80.17623 -80.53684 + 591 592 593 594 595 + Eigenvalues -- -167.18757-167.18638-167.18616-167.18696-167.18864 + R1 1.44623 1.45198 1.45471 1.45446 1.45053 + R2 1.01570 1.01614 1.01664 1.01728 1.01782 + R3 1.01980 1.01744 1.01527 1.01316 1.01150 + R4 1.46435 1.46313 1.46154 1.45949 1.45748 + R5 1.01310 1.01395 1.01504 1.01630 1.01766 + R6 1.01592 1.01630 1.01675 1.01726 1.01767 + R7 1.01616 1.01610 1.01602 1.01586 1.01567 + A1 106.83076 106.96842 107.16939 107.43952 107.85956 + A2 108.38985 108.42571 108.57028 108.74657 109.00365 + A3 101.57297 102.62150 104.21286 106.07724 108.10423 + A4 109.27267 108.44069 107.47182 106.41885 105.42193 + A5 105.74468 105.82603 105.99280 106.14747 106.41915 + A6 104.16342 103.43575 102.68855 102.01782 101.57118 + A7 104.34285 104.32368 104.30957 104.28298 104.22649 + A8 104.44878 104.49958 104.59136 104.71802 104.85723 + A9 103.79068 103.76150 103.79146 103.87527 104.04342 + D1 -17.67237 -9.67235 -1.67230 6.32765 14.32772 + D2 -129.25848-120.10467-110.92645-101.80998 -93.02259 + D3 91.07787 100.35413 110.34532 120.73068 131.47428 + D4 -20.50824 -10.07819 1.09117 12.59305 24.12397 + D5 57.67220 57.67223 57.67230 57.67223 57.67231 + D6 166.33294 166.31233 166.37283 166.50014 166.71363 + D7 170.29813 169.71050 169.19936 168.72093 168.51379 + D8 -81.04113 -81.64940 -82.10011 -82.45116 -82.44489 + 596 597 598 599 600 + Eigenvalues -- -167.19087-167.19329-167.19560-167.19584-167.19367 + R1 1.44473 1.43813 1.43178 1.43204 1.43850 + R2 1.01844 1.01885 1.01897 1.01870 1.01864 + R3 1.01027 1.00947 1.00905 1.00910 1.00961 + R4 1.45561 1.45423 1.45334 1.45276 1.45328 + R5 1.01875 1.01944 1.01966 1.01990 1.01964 + R6 1.01788 1.01785 1.01762 1.01741 1.01769 + R7 1.01549 1.01540 1.01544 1.01549 1.01540 + A1 108.33474 108.88428 109.49980 109.36679 108.65876 + A2 109.16870 109.23322 109.11219 109.11839 109.22869 + A3 109.76582 110.92486 111.52985 111.73108 111.13949 + A4 104.65010 104.18005 104.06001 103.98721 104.09745 + A5 106.76050 107.17604 107.60537 107.65628 107.21389 + A6 101.38409 101.43770 101.68595 101.64815 101.45624 + A7 104.14653 104.05492 103.95610 104.17827 104.21990 + A8 104.99714 105.10557 105.16665 105.13514 105.11835 + A9 104.27182 104.52193 104.73608 104.73831 104.54206 + D1 22.32778 30.32778 38.32770 38.32775 30.32763 + D2 -84.63789 -76.66074 -69.04182 -68.98828 -76.66187 + D3 141.82452 151.60085 160.65364 160.82191 151.72152 + D4 34.85885 44.61233 53.28411 53.50587 44.73202 + D5 57.67231 57.67231 57.67229 65.67221 65.67229 + D6 166.98474 167.26399 167.48383 175.55879 175.35284 + D7 168.56868 168.88804 169.40021 177.41841 176.90928 + D8 -82.11889 -81.52028 -80.78825 -72.69501 -73.41018 + 601 602 603 604 605 + Eigenvalues -- -167.19138-167.18927-167.18769-167.18695-167.18718 + R1 1.44511 1.45114 1.45488 1.45530 1.45222 + R2 1.01828 1.01791 1.01745 1.01694 1.01641 + R3 1.01035 1.01162 1.01335 1.01545 1.01776 + R4 1.45474 1.45656 1.45865 1.46049 1.46207 + R5 1.01900 1.01784 1.01646 1.01512 1.01399 + R6 1.01779 1.01769 1.01737 1.01696 1.01655 + R7 1.01544 1.01564 1.01586 1.01604 1.01616 + A1 108.00595 107.43198 106.96918 106.65809 106.48329 + A2 109.17838 108.98861 108.75180 108.53599 108.38415 + A3 109.99579 108.24593 106.18856 104.20271 102.59046 + A4 104.49934 105.21191 106.14795 107.15644 108.10922 + A5 106.76832 106.44728 106.21466 106.07544 105.97006 + A6 101.39659 101.58705 102.06956 102.77886 103.59308 + A7 104.24573 104.22928 104.19351 104.13930 104.08772 + A8 105.05643 104.96242 104.88026 104.81901 104.77994 + A9 104.33426 104.11280 103.96350 103.88302 103.86253 + D1 22.32767 14.32767 6.32767 -1.67237 -9.67234 + D2 -84.59525 -92.96808-101.78613-110.93344-120.20790 + D3 141.91440 131.39907 120.62190 110.07034 100.07601 + D4 34.99148 24.10333 12.50810 0.80927 -10.45955 + D5 65.67226 65.67226 65.67226 65.67221 65.67225 + D6 175.11175 174.82855 174.62218 174.49227 174.43721 + D7 176.53406 176.48226 176.72266 177.21388 177.81346 + D8 -74.02646 -74.36144 -74.32742 -73.96606 -73.42158 + 606 607 608 609 610 + Eigenvalues -- -167.18834-167.19026-167.19269-167.19533-167.19794 + R1 1.44640 1.43926 1.43181 1.42450 1.41759 + R2 1.01586 1.01541 1.01509 1.01471 1.01429 + R3 1.01996 1.02178 1.02308 1.02375 1.02404 + R4 1.46316 1.46403 1.46463 1.46482 1.46534 + R5 1.01320 1.01260 1.01229 1.01203 1.01189 + R6 1.01623 1.01599 1.01585 1.01581 1.01579 + R7 1.01625 1.01632 1.01640 1.01650 1.01662 + A1 106.43192 106.44743 106.51087 106.62718 106.75949 + A2 108.29893 108.38324 108.46321 108.66755 108.88404 + A3 101.56894 101.06818 101.07563 101.62900 102.44816 + A4 108.90941 109.47617 109.85241 110.10356 110.24566 + A5 105.86440 105.76692 105.64567 105.61427 105.50086 + A6 104.35648 104.94317 105.29107 105.47886 105.45234 + A7 104.06697 104.09053 104.14455 104.21776 104.27298 + A8 104.76083 104.76176 104.79260 104.84052 104.90329 + A9 103.87177 103.91376 103.97263 104.02110 104.07945 + D1 -17.67237 -25.67218 -33.67233 -41.67217 -49.67234 + D2 -129.37739-138.25738-146.76961-155.08670-163.06271 + D3 90.85472 82.32928 74.39947 67.16888 60.26159 + D4 -20.85030 -30.25591 -38.69781 -46.24566 -53.12879 + D5 65.67221 65.67241 65.67225 65.67240 65.67224 + D6 174.43295 174.48796 174.58286 174.68006 174.78680 + D7 178.37478 178.79432 178.99835 179.17375 179.09365 + D8 -72.86447 -72.39013 -72.09104 -71.81860 -71.79179 + 611 612 613 614 615 + Eigenvalues -- -167.20028-167.20217-167.20351-167.20422-167.20428 + R1 1.41230 1.40814 1.40576 1.40395 1.40323 + R2 1.01385 1.01316 1.01233 1.01126 1.01006 + R3 1.02367 1.02279 1.02136 1.01974 1.01796 + R4 1.46532 1.46519 1.46491 1.46459 1.46422 + R5 1.01195 1.01202 1.01214 1.01233 1.01259 + R6 1.01584 1.01592 1.01601 1.01613 1.01626 + R7 1.01671 1.01680 1.01685 1.01686 1.01682 + A1 107.06956 107.44002 107.84685 108.30206 108.79145 + A2 109.17492 109.53188 109.93216 110.40286 110.94901 + A3 103.60195 104.97408 106.41506 107.95855 109.52862 + A4 110.20189 110.12770 110.01443 109.85614 109.65898 + A5 105.44008 105.41756 105.42890 105.40845 105.38958 + A6 105.28620 105.00700 104.62523 104.20917 103.76961 + A7 104.35464 104.42088 104.48358 104.52911 104.57270 + A8 105.01082 105.11480 105.21810 105.30062 105.36432 + A9 104.18274 104.27417 104.37244 104.47121 104.57279 + D1 -57.67238 -65.67236 -73.67233 -81.67234 -89.67233 + D2 -170.81820-178.44932 174.03724 166.59741 159.19786 + D3 53.87319 47.83150 41.95728 36.33088 30.88218 + D4 -59.27262 -64.94546 -70.33315 -75.39937 -80.24763 + D5 65.67220 65.67221 65.67226 65.67226 65.67226 + D6 174.96948 175.13293 175.30305 175.46000 175.61269 + D7 178.91668 178.71335 178.48227 178.18256 177.86306 + D8 -71.78604 -71.82594 -71.88693 -72.02970 -72.19651 + 616 617 618 619 620 + Eigenvalues -- -167.20370-167.20254-167.20087-167.19877-167.19640 + R1 1.40364 1.40543 1.40842 1.41342 1.42291 + R2 1.00880 1.00762 1.00654 1.00583 1.00625 + R3 1.01600 1.01400 1.01202 1.01018 1.00903 + R4 1.46358 1.46272 1.46162 1.46037 1.45882 + R5 1.01294 1.01336 1.01385 1.01434 1.01474 + R6 1.01640 1.01655 1.01672 1.01689 1.01706 + R7 1.01673 1.01657 1.01636 1.01609 1.01572 + A1 109.28015 109.69547 110.03094 110.10890 109.38276 + A2 111.52615 112.08024 112.59457 112.91803 112.46129 + A3 111.09061 112.51247 113.79150 114.62378 114.23441 + A4 109.38979 109.04595 108.62652 108.15287 107.62824 + A5 105.34527 105.26008 105.11302 104.84674 104.27931 + A6 103.32346 102.88037 102.46917 102.09388 101.81868 + A7 104.61621 104.65919 104.70021 104.74528 104.81466 + A8 105.40713 105.42661 105.41642 105.36743 105.24570 + A9 104.67100 104.76371 104.83501 104.86826 104.82077 + D1 -97.67237-105.67228-113.67236-121.67233-129.67234 + D2 151.84524 144.53434 137.23857 129.96582 122.71189 + D3 25.54285 20.06524 14.41052 7.86088 -1.62576 + D4 -84.93954 -89.72813 -94.67855-100.50097-109.24153 + D5 65.67222 65.67231 65.67229 65.67229 65.67226 + D6 175.75406 175.88069 175.97161 176.00725 175.93520 + D7 177.49012 177.05364 176.54632 175.91692 174.99562 + D8 -72.42803 -72.73798 -73.15436 -73.74811 -74.74144 + 621 622 623 624 625 + Eigenvalues -- -167.19415-167.19256-167.19175-167.19149-167.19154 + R1 1.43807 1.45011 1.45637 1.45845 1.45816 + R2 1.00882 1.01185 1.01411 1.01560 1.01627 + R3 1.00957 1.01152 1.01367 1.01554 1.01670 + R4 1.45760 1.45680 1.45667 1.45657 1.45731 + R5 1.01490 1.01506 1.01538 1.01568 1.01586 + R6 1.01713 1.01708 1.01696 1.01686 1.01671 + R7 1.01541 1.01531 1.01540 1.01558 1.01589 + A1 107.41671 105.54147 104.42133 103.88377 103.74957 + A2 110.68305 108.55473 106.84291 105.70876 105.07165 + A3 111.43399 108.03335 105.55122 104.04690 103.34965 + A4 107.17333 106.72179 106.23454 105.82577 105.58900 + A5 103.38360 102.66157 102.24415 102.08954 102.02123 + A6 101.66199 101.75060 101.83479 101.99345 102.08985 + A7 104.93021 105.04735 105.12743 105.14501 105.09140 + A8 104.95465 104.62189 104.34646 104.14606 103.99186 + A9 104.60689 104.35025 104.14125 103.96018 103.80103 + D1 -137.67234-145.67219-153.67235-161.67236-169.67219 + D2 115.40940 107.74284 99.96175 91.97195 83.96430 + D3 -15.81511 -30.05954 -42.13679 -52.44975 -61.48845 + D4 -122.73338-136.64451-148.50268-158.80544-167.85196 + D5 65.67230 65.67235 65.67226 65.67227 65.67232 + D6 175.63251 175.26770 174.96352 174.69610 174.44533 + D7 173.80164 172.90556 172.33266 172.09764 171.98584 + D8 -76.23814 -77.49909 -78.37608 -78.87853 -79.24115 + 626 627 628 629 630 + Eigenvalues -- -167.19174-167.19201-167.19233-167.19272-167.19322 + R1 1.45718 1.45540 1.45318 1.44998 1.44635 + R2 1.01654 1.01637 1.01586 1.01497 1.01408 + R3 1.01736 1.01745 1.01701 1.01634 1.01553 + R4 1.45795 1.45913 1.46048 1.46176 1.46288 + R5 1.01595 1.01578 1.01549 1.01495 1.01434 + R6 1.01654 1.01641 1.01622 1.01605 1.01585 + R7 1.01624 1.01662 1.01703 1.01737 1.01771 + A1 103.78975 104.12523 104.70869 105.50262 106.50259 + A2 104.77518 104.65354 104.71001 104.88847 105.10748 + A3 103.01581 102.99321 103.19125 103.52365 103.92625 + A4 105.43650 105.45267 105.56427 105.75254 105.96571 + A5 102.13458 102.28991 102.63872 103.11633 103.81826 + A6 102.10447 102.08798 102.10798 102.16041 102.30733 + A7 105.00033 104.89977 104.76922 104.62608 104.46678 + A8 103.85704 103.73207 103.64200 103.57208 103.54680 + A9 103.66433 103.52654 103.43240 103.37780 103.36324 + D1 -177.67218 174.32767 166.32762 158.32765 150.32768 + D2 75.95503 67.91312 59.73271 51.44224 42.94908 + D3 -69.94005 -77.88760 -85.44157 -92.71589 -99.79678 + D4 -176.31284 175.69785 167.96351 160.39870 152.82462 + D5 65.67238 65.67225 65.67219 65.67220 65.67224 + D6 174.21424 173.98329 173.80341 173.67050 173.59205 + D7 172.06717 172.23417 172.65304 173.24873 174.13491 + D8 -79.39098 -79.45479 -79.21573 -78.75297 -77.94527 + 631 632 633 634 635 + Eigenvalues -- -167.19387-167.19471-167.19572-167.19685-167.19801 + R1 1.44188 1.43675 1.43125 1.42541 1.42070 + R2 1.01317 1.01246 1.01202 1.01190 1.01216 + R3 1.01453 1.01370 1.01264 1.01173 1.01094 + R4 1.46365 1.46410 1.46399 1.46363 1.46268 + R5 1.01372 1.01311 1.01278 1.01263 1.01289 + R6 1.01569 1.01551 1.01542 1.01536 1.01538 + R7 1.01794 1.01812 1.01818 1.01818 1.01811 + A1 107.61146 108.80620 109.94582 111.01168 111.81552 + A2 105.37739 105.70358 106.02559 106.44916 106.79350 + A3 104.40699 104.95604 105.58065 106.31500 107.04377 + A4 106.22418 106.47543 106.72423 106.94647 107.03190 + A5 104.63920 105.58567 106.53936 107.46736 108.18828 + A6 102.51379 102.82146 103.12633 103.45864 103.64732 + A7 104.30774 104.14285 103.99069 103.86530 103.77680 + A8 103.56366 103.61761 103.71869 103.83714 103.98428 + A9 103.39752 103.46626 103.57261 103.69840 103.85610 + D1 142.32768 134.32768 126.32767 118.32768 110.32768 + D2 34.31416 25.49875 16.65820 7.78201 -0.79679 + D3 -106.69258-113.40366-119.99894-126.38397-132.89143 + D4 145.29390 137.76741 130.33159 123.07036 115.98409 + D5 65.67223 65.67222 65.67220 65.67224 65.67224 + D6 173.58164 173.61939 173.71804 173.85240 174.04342 + D7 175.19624 176.44458 177.71448 178.97377 179.89734 + D8 -76.89434 -75.60825 -74.23968 -72.84607 -71.73149 + 636 637 638 639 640 + Eigenvalues -- -167.19908-167.19996-167.20056-167.20081-167.20067 + R1 1.41644 1.41361 1.41237 1.41262 1.41429 + R2 1.01264 1.01331 1.01415 1.01506 1.01600 + R3 1.01006 1.00935 1.00882 1.00846 1.00831 + R4 1.46159 1.46018 1.45863 1.45701 1.45544 + R5 1.01344 1.01422 1.01524 1.01632 1.01742 + R6 1.01547 1.01560 1.01578 1.01599 1.01623 + R7 1.01797 1.01777 1.01750 1.01718 1.01682 + A1 112.45240 112.81282 112.90857 112.74760 112.34524 + A2 107.19209 107.56076 107.86039 108.13251 108.35260 + A3 107.91092 108.75338 109.56098 110.30599 110.94718 + A4 107.05785 106.92081 106.61726 106.17989 105.64622 + A5 108.77384 109.12987 109.28218 109.26043 109.08997 + A6 103.75158 103.75105 103.59179 103.35137 103.03804 + A7 103.72825 103.71847 103.74378 103.79419 103.86525 + A8 104.14254 104.30756 104.47190 104.63282 104.78825 + A9 104.02777 104.21017 104.39103 104.55879 104.70519 + D1 102.32765 94.32763 86.32767 78.32767 70.32766 + D2 -9.19829 -17.29586 -25.03243 -32.53226 -39.84452 + D3 -139.23597-145.74252-152.47053-159.44534-166.74281 + D4 109.23809 102.63400 96.16937 89.69473 83.08502 + D5 65.67226 65.67221 65.67225 65.67225 65.67225 + D6 174.26718 174.51877 174.78173 175.03926 175.28025 + D7 -179.38779-179.04442-179.06961-179.37504-179.90404 + D8 -70.79287 -70.19785 -69.96012 -70.00804 -70.29604 + 641 642 643 644 645 + Eigenvalues -- -167.20011-167.19912-167.19768-167.19584-167.19591 + R1 1.41723 1.42127 1.42625 1.43195 1.43277 + R2 1.01690 1.01770 1.01829 1.01860 1.01831 + R3 1.00832 1.00847 1.00869 1.00903 1.00939 + R4 1.45405 1.45298 1.45237 1.45244 1.45128 + R5 1.01842 1.01924 1.01978 1.01995 1.01989 + R6 1.01650 1.01679 1.01711 1.01742 1.01697 + R7 1.01643 1.01604 1.01570 1.01546 1.01529 + A1 111.73656 111.00241 110.21462 109.43516 109.25835 + A2 108.56717 108.75606 108.95867 109.13136 109.04533 + A3 111.45365 111.80900 111.96254 111.83089 111.90587 + A4 105.06907 104.53897 104.12827 103.96326 104.15736 + A5 108.81664 108.46657 108.08869 107.67188 107.63630 + A6 102.69415 102.33309 101.99305 101.67799 101.75143 + A7 103.95099 104.04060 104.12212 104.18564 104.58420 + A8 104.92868 105.04276 105.11808 105.14795 105.26618 + A9 104.81506 104.86618 104.84558 104.74060 104.79813 + D1 62.32765 54.32763 46.32763 38.32764 38.32763 + D2 -47.07264 -54.28974 -61.58888 -69.01728 -69.16592 + D3 -174.35449 177.73824 169.55067 160.99704 160.92238 + D4 76.24522 69.12086 61.63416 53.65213 53.42883 + D5 65.67225 65.67223 65.67223 65.67225 73.67238 + D6 175.48258 175.61349 175.64914 175.56882-176.17114 + D7 179.44081 178.73026 178.05474 177.43803-174.51160 + D8 -70.74885 -71.32849 -71.96836 -72.66539 -64.35512 + 646 647 648 649 650 + Eigenvalues -- -167.19764-167.19898-167.19989-167.20038-167.20046 + R1 1.42682 1.42185 1.41775 1.41469 1.41292 + R2 1.01796 1.01753 1.01680 1.01593 1.01508 + R3 1.00904 1.00882 1.00864 1.00856 1.00867 + R4 1.45113 1.45167 1.45274 1.45410 1.45563 + R5 1.01968 1.01920 1.01841 1.01738 1.01632 + R6 1.01670 1.01647 1.01626 1.01606 1.01587 + R7 1.01554 1.01590 1.01631 1.01672 1.01708 + A1 110.09847 110.90465 111.68400 112.31238 112.73548 + A2 108.92956 108.67103 108.47428 108.28242 108.05001 + A3 112.06811 111.82498 111.43700 110.93321 110.29216 + A4 104.31708 104.68629 105.21660 105.78692 106.32653 + A5 108.13489 108.53624 108.89911 109.19074 109.36370 + A6 102.08688 102.41221 102.77821 103.13612 103.44325 + A7 104.52063 104.44692 104.35771 104.26422 104.18225 + A8 105.20405 105.11279 104.99978 104.86932 104.73170 + A9 104.83974 104.82157 104.75003 104.63499 104.49409 + D1 46.32781 54.32762 62.32764 70.32766 78.32767 + D2 -61.79117 -54.47079 -47.26910 -40.06636 -32.75545 + D3 169.58772 177.63607-174.47495-166.83154-159.52853 + D4 61.46874 68.83766 75.92831 82.77445 89.38835 + D5 73.67237 73.67225 73.67225 73.67226 73.67226 + D6 -176.17315-176.25568-176.41020-176.61953-176.85434 + D7 -173.79765-173.11231-172.38115-171.69766-171.16148 + D8 -63.64317 -63.04024 -62.46361 -61.98946 -61.68808 + 651 652 653 654 655 + Eigenvalues -- -167.20017-167.19954-167.19864-167.19755-167.19639 + R1 1.41243 1.41379 1.41643 1.42070 1.42583 + R2 1.01418 1.01343 1.01278 1.01231 1.01210 + R3 1.00893 1.00945 1.01011 1.01086 1.01172 + R4 1.45728 1.45869 1.46010 1.46112 1.46204 + R5 1.01516 1.01416 1.01333 1.01275 1.01251 + R6 1.01572 1.01556 1.01546 1.01540 1.01542 + R7 1.01741 1.01765 1.01785 1.01800 1.01809 + A1 112.92120 112.81739 112.46232 111.83256 110.97307 + A2 107.83757 107.49329 107.16613 106.77416 106.38640 + A3 109.57110 108.74925 107.90638 107.07580 106.30071 + A4 106.78747 107.08203 107.24667 107.23281 107.12290 + A5 109.41422 109.25805 108.91835 108.34115 107.56962 + A6 103.70808 103.84846 103.88706 103.79107 103.56042 + A7 104.10812 104.06384 104.04039 104.05116 104.09336 + A8 104.58157 104.44676 104.30133 104.16403 104.02307 + A9 104.31666 104.15719 103.97977 103.82269 103.66891 + D1 86.32766 94.32766 102.32767 110.32765 118.32766 + D2 -25.31205 -17.54869 -9.51498 -1.12751 7.54041 + D3 -152.46556-145.78984-139.25235-132.85527-126.45584 + D4 95.89473 102.33381 108.90500 115.68956 122.75691 + D5 73.67225 73.67224 73.67224 73.67221 73.67220 + D6 -177.12947-177.36750-177.62053-177.83582-178.03747 + D7 -170.79940-170.78848-171.08470-171.78453-172.79778 + D8 -61.60112 -61.82821 -62.37747 -63.29255 -64.50745 + 656 657 658 659 660 + Eigenvalues -- -167.19528-167.19430-167.19351-167.19292-167.19250 + R1 1.43159 1.43722 1.44252 1.44692 1.45086 + R2 1.01219 1.01261 1.01333 1.01421 1.01514 + R3 1.01258 1.01351 1.01438 1.01529 1.01600 + R4 1.46242 1.46260 1.46207 1.46145 1.46014 + R5 1.01260 1.01297 1.01355 1.01421 1.01484 + R6 1.01550 1.01563 1.01580 1.01598 1.01618 + R7 1.01812 1.01804 1.01789 1.01761 1.01729 + A1 109.92768 108.75292 107.56915 106.41286 105.47551 + A2 106.01746 105.68306 105.38547 105.14190 104.90956 + A3 105.60594 104.99353 104.46747 104.01743 103.65317 + A4 106.90735 106.66554 106.38536 106.14413 105.85853 + A5 106.64335 105.64992 104.69432 103.82685 103.15670 + A6 103.26142 102.91512 102.62804 102.38741 102.27197 + A7 104.17108 104.27095 104.38916 104.50163 104.61549 + A8 103.89955 103.80280 103.74698 103.74418 103.78382 + A9 103.53179 103.42781 103.35803 103.34649 103.36830 + D1 126.32766 134.32768 142.32768 150.32769 158.32767 + D2 16.38332 25.29221 34.10631 42.79580 51.27075 + D3 -119.98233-113.39422-106.63833 -99.71634 -92.57498 + D4 130.07332 137.57031 145.14029 152.75176 160.36811 + D5 73.67220 73.67221 73.67222 73.67223 73.67221 + D6 -178.20262-178.31503-178.37002-178.34523-178.26857 + D7 -174.04418-175.37855-176.64384-177.76717-178.63295 + D8 -65.91900 -67.36579 -68.68609 -69.78463 -70.57374 + 661 662 663 664 665 + Eigenvalues -- -167.19222-167.19203-167.19191-167.19187-167.19200 + R1 1.45390 1.45634 1.45827 1.45916 1.45915 + R2 1.01594 1.01645 1.01662 1.01634 1.01550 + R3 1.01662 1.01694 1.01681 1.01625 1.01508 + R4 1.45880 1.45759 1.45626 1.45536 1.45478 + R5 1.01538 1.01569 1.01587 1.01582 1.01566 + R6 1.01635 1.01655 1.01669 1.01685 1.01695 + R7 1.01689 1.01646 1.01605 1.01565 1.01533 + A1 104.63149 104.11113 103.77735 103.72795 103.95006 + A2 104.78054 104.69437 104.80520 105.09243 105.74032 + A3 103.37555 103.23241 103.30967 103.65280 104.51470 + A4 105.67690 105.48681 105.43213 105.46902 105.67499 + A5 102.61318 102.30056 102.10907 102.07098 102.13775 + A6 102.20459 102.18619 102.19582 102.16570 102.12683 + A7 104.71763 104.81221 104.89600 104.96650 105.00245 + A8 103.87920 103.99553 104.15152 104.31295 104.50620 + A9 103.45711 103.57700 103.74267 103.92537 104.13306 + D1 166.32766 174.32765-177.67237-169.67240-161.67236 + D2 59.60125 67.79246 75.86634 83.90101 91.85649 + D3 -85.24207 -77.61741 -69.61415 -61.15822 -51.89796 + D4 168.03152 175.84739-176.07544-167.58481-158.36911 + D5 73.67220 73.67221 73.67221 73.67220 73.67225 + D6 -178.10262-177.89692-177.62939-177.34450-177.03139 + D7 -179.30501-179.70922-179.92985-179.97034-179.84866 + D8 -71.07984 -71.27835 -71.23145 -70.98705 -70.55230 + 666 667 668 669 670 + Eigenvalues -- -167.19244-167.19340-167.19504-167.19720-167.19945 + R1 1.45661 1.45046 1.43930 1.42630 1.41688 + R2 1.01400 1.01178 1.00907 1.00707 1.00664 + R3 1.01332 1.01139 1.00990 1.00970 1.01080 + R4 1.45458 1.45482 1.45558 1.45679 1.45809 + R5 1.01541 1.01516 1.01498 1.01477 1.01434 + R6 1.01705 1.01710 1.01708 1.01701 1.01688 + R7 1.01509 1.01499 1.01509 1.01542 1.01582 + A1 104.56173 105.66438 107.30853 108.88025 109.59711 + A2 106.78598 108.29649 110.08631 111.46976 111.91845 + A3 106.04525 108.42065 111.37568 113.53729 113.89494 + A4 106.01120 106.43812 106.89930 107.40617 107.97274 + A5 102.35128 102.75790 103.42536 104.19913 104.77191 + A6 102.02656 101.90548 101.82755 101.94293 102.26851 + A7 105.01665 105.00962 105.00409 104.99311 104.96030 + A8 104.72526 104.98315 105.25783 105.45538 105.54136 + A9 104.35576 104.59864 104.83679 104.96867 104.95747 + D1 -153.67239-145.67237-137.67237-129.67220-121.67217 + D2 99.78393 107.62903 115.30465 122.68843 129.87230 + D3 -41.54678 -29.67217 -16.30997 -3.65494 5.68078 + D4 -148.09047-136.37078-123.33296-111.29432-102.77474 + D5 73.67229 73.67230 73.67229 73.67233 73.67239 + D6 -176.69865-176.33541-175.96866-175.75014-175.74199 + D7 -179.54965-179.01969-178.17551-177.11584-176.15443 + D8 -69.92059 -69.02739 -67.81645 -66.53831 -65.56880 + 671 672 673 674 675 + Eigenvalues -- -167.20145-167.20304-167.20414-167.20465-167.20456 + R1 1.41127 1.40772 1.40560 1.40487 1.40527 + R2 1.00719 1.00808 1.00913 1.01028 1.01132 + R3 1.01253 1.01439 1.01628 1.01813 1.01982 + R4 1.45946 1.46073 1.46172 1.46248 1.46295 + R5 1.01382 1.01334 1.01290 1.01254 1.01226 + R6 1.01672 1.01657 1.01643 1.01630 1.01618 + R7 1.01613 1.01638 1.01657 1.01669 1.01675 + A1 109.61765 109.37143 109.00155 108.56805 108.11205 + A2 111.78007 111.42278 110.99401 110.51403 110.06572 + A3 113.16069 111.99148 110.62380 109.13855 107.66754 + A4 108.50212 108.95307 109.33371 109.61474 109.81525 + A5 105.06850 105.24177 105.34789 105.41706 105.43904 + A6 102.59145 103.00308 103.45170 103.89845 104.35958 + A7 104.94152 104.90360 104.84655 104.77204 104.68817 + A8 105.56880 105.56822 105.54937 105.51718 105.48317 + A9 104.89111 104.79567 104.68214 104.56838 104.46740 + D1 -113.67215-105.67213 -97.67219 -89.67216 -81.67228 + D2 137.17073 144.44208 151.72156 159.05600 166.42711 + D3 12.63151 18.68503 24.41185 29.99506 35.67766 + D4 -96.52561 -91.20076 -86.19440 -81.27678 -76.22294 + D5 73.67240 73.67241 73.67238 73.67238 73.67228 + D6 -175.81232-175.93336-176.08898-176.25649-176.41393 + D7 -175.49448-174.94586-174.46825-174.06112-173.72512 + D8 -64.97921 -64.55164 -64.22961 -63.98999 -63.81134 + 676 677 678 679 680 + Eigenvalues -- -167.20385-167.20253-167.20068-167.19842-167.19590 + R1 1.40692 1.40977 1.41385 1.41908 1.42530 + R2 1.01233 1.01315 1.01379 1.01426 1.01463 + R3 1.02133 1.02251 1.02337 1.02380 1.02372 + R4 1.46322 1.46340 1.46345 1.46339 1.46321 + R5 1.01205 1.01193 1.01186 1.01185 1.01191 + R6 1.01607 1.01598 1.01590 1.01583 1.01580 + R7 1.01676 1.01672 1.01663 1.01651 1.01639 + A1 107.67151 107.25639 106.89068 106.58269 106.33775 + A2 109.64101 109.29820 109.00031 108.75968 108.58711 + A3 106.17529 104.77611 103.50068 102.41749 101.60136 + A4 109.95291 110.04123 110.07239 110.04237 109.93819 + A5 105.48355 105.51147 105.55018 105.59970 105.66846 + A6 104.78273 105.15990 105.46069 105.65096 105.69988 + A7 104.59665 104.49878 104.39489 104.28843 104.18531 + A8 105.43736 105.38430 105.33496 105.29501 105.26655 + A9 104.37383 104.28922 104.22214 104.17296 104.13746 + D1 -73.67238 -65.67238 -57.67234 -49.67236 -41.67235 + D2 173.85521-178.63528-171.01813-163.25080-155.29492 + D3 41.42375 47.39003 53.58739 60.08838 66.97082 + D4 -71.04867 -65.57287 -59.75840 -53.49006 -46.65174 + D5 73.67222 73.67221 73.67224 73.67222 73.67222 + D6 -176.57013-176.72104-176.85297-176.96228-177.05070 + D7 -173.40225-173.13858-172.92454-172.78221-172.72539 + D8 -63.64460 -63.53183 -63.44975 -63.41672 -63.44831 + 681 682 683 684 685 + Eigenvalues -- -167.19334-167.19098-167.18910-167.18793-167.18765 + R1 1.43233 1.43990 1.44704 1.45274 1.45566 + R2 1.01504 1.01552 1.01608 1.01666 1.01720 + R3 1.02314 1.02195 1.02024 1.01812 1.01589 + R4 1.46281 1.46217 1.46126 1.46004 1.45854 + R5 1.01208 1.01242 1.01297 1.01378 1.01480 + R6 1.01583 1.01593 1.01611 1.01637 1.01669 + R7 1.01626 1.01614 1.01602 1.01590 1.01576 + A1 106.16762 106.02855 105.95919 105.98927 106.17782 + A2 108.42987 108.31801 108.29506 108.37857 108.56241 + A3 101.09474 101.02338 101.49152 102.54266 104.17183 + A4 109.71825 109.32920 108.76670 108.02064 107.16411 + A5 105.79136 105.91089 106.02576 106.13121 106.24879 + A6 105.56320 105.19959 104.62461 103.89425 103.10951 + A7 104.10067 104.05796 104.06536 104.12783 104.22397 + A8 105.25199 105.24678 105.24761 105.24375 105.23952 + A9 104.11408 104.10081 104.09713 104.10215 104.12821 + D1 -33.67235 -25.67233 -17.67235 -9.67232 -1.67237 + D2 -147.09769-138.55859-129.69909-120.58580-111.38367 + D3 74.25415 82.06619 90.55513 99.79377 109.81739 + D4 -39.17119 -30.82007 -21.47161 -11.11970 0.10609 + D5 73.67223 73.67224 73.67222 73.67225 73.67221 + D6 -177.11354-177.14602-177.14700-177.11936-177.05611 + D7 -172.75515-172.97770-173.37359-173.90421-174.45068 + D8 -63.54092 -63.79597 -64.19281 -64.69583 -65.17900 + 686 687 688 689 690 + Eigenvalues -- -167.18830-167.18974-167.19171-167.19387-167.19591 + R1 1.45563 1.45221 1.44606 1.43940 1.43272 + R2 1.01767 1.01806 1.01826 1.01846 1.01830 + R3 1.01379 1.01200 1.01070 1.00993 1.00934 + R4 1.45673 1.45490 1.45315 1.45182 1.45128 + R5 1.01625 1.01767 1.01886 1.01959 1.01991 + R6 1.01702 1.01724 1.01730 1.01721 1.01697 + R7 1.01555 1.01535 1.01517 1.01514 1.01528 + A1 106.48895 107.01027 107.70323 108.43441 109.26870 + A2 108.73720 108.93828 109.13613 109.16233 109.09282 + A3 106.16271 108.22753 110.08190 111.23167 111.88976 + A4 106.17661 105.27238 104.59791 104.22319 104.12687 + A5 106.35331 106.50093 106.82906 107.22988 107.66885 + A6 102.36159 101.78898 101.54506 101.58939 101.75344 + A7 104.35603 104.47011 104.54669 104.56677 104.57001 + A8 105.23056 105.23278 105.25273 105.26129 105.24070 + A9 104.18845 104.30054 104.46902 104.62785 104.75739 + D1 6.32764 14.32766 22.32774 30.32768 38.32770 + D2 -102.17956 -93.23632 -84.82047 -76.86547 -69.16736 + D3 120.34150 131.12213 141.81779 151.65649 160.93930 + D4 11.83430 23.55815 34.66958 44.46334 53.44424 + D5 73.67228 73.67224 73.67229 73.67227 73.67228 + D6 -176.94320-176.77580-176.55354-176.36759-176.23124 + D7 -175.00010-175.36497-175.31630-174.98699-174.48570 + D8 -65.61558 -65.81300 -65.54213 -65.02685 -64.38923 + 691 692 693 694 695 + Eigenvalues -- -167.19583-167.19391-167.19190-167.19008-167.18878 + R1 1.43369 1.44036 1.44730 1.45334 1.45683 + R2 1.01799 1.01792 1.01797 1.01787 1.01770 + R3 1.00959 1.01014 1.01098 1.01228 1.01406 + R4 1.44943 1.44984 1.45095 1.45257 1.45423 + R5 1.01968 1.01937 1.01854 1.01735 1.01590 + R6 1.01631 1.01645 1.01650 1.01645 1.01625 + R7 1.01481 1.01461 1.01458 1.01470 1.01489 + A1 109.18824 108.27166 107.43323 106.66982 106.07547 + A2 109.01103 109.16181 109.06874 108.90858 108.67698 + A3 111.95827 111.41222 110.19905 108.36770 106.23067 + A4 104.40163 104.43602 104.81601 105.46200 106.31666 + A5 107.68887 107.20673 106.79887 106.51412 106.35081 + A6 102.00287 101.86562 101.82676 102.10589 102.67346 + A7 105.05104 105.03236 104.98912 104.87146 104.71614 + A8 105.52605 105.58834 105.65821 105.71204 105.79757 + A9 104.88663 104.81486 104.72665 104.62377 104.57221 + D1 38.32778 30.32766 22.32767 14.32767 6.32767 + D2 -69.56633 -77.24942 -85.20844 -93.66927-102.58464 + D3 160.92107 151.77672 141.76456 131.08884 120.18498 + D4 53.02696 44.19964 34.22845 23.09190 11.27267 + D5 81.67225 81.67226 81.67226 81.67226 81.67226 + D6 -167.79060-167.85327-167.94107-168.08110-168.16708 + D7 -166.28410-166.84497-167.17690-167.16837-166.82870 + D8 -55.74695 -56.37051 -56.79023 -56.92173 -56.66804 + 696 697 698 699 700 + Eigenvalues -- -167.18826-167.18863-167.18983-167.19169-167.19398 + R1 1.45688 1.45346 1.44754 1.44041 1.43288 + R2 1.01735 1.01687 1.01621 1.01569 1.01504 + R3 1.01621 1.01848 1.02057 1.02222 1.02330 + R4 1.45578 1.45709 1.45821 1.45914 1.45989 + R5 1.01455 1.01339 1.01258 1.01208 1.01169 + R6 1.01600 1.01572 1.01553 1.01538 1.01538 + R7 1.01507 1.01522 1.01536 1.01549 1.01568 + A1 105.67354 105.49961 105.48137 105.63550 105.79686 + A2 108.47229 108.31133 108.25599 108.24255 108.36156 + A3 104.16805 102.51385 101.45527 100.96966 101.05268 + A4 107.23228 108.09999 108.82942 109.36326 109.77227 + A5 106.29178 106.23898 106.18989 106.04129 105.99276 + A6 103.47929 104.35396 105.14263 105.70876 106.07488 + A7 104.54486 104.40302 104.30132 104.26700 104.29525 + A8 105.88221 105.96543 105.99357 106.02127 105.96940 + A9 104.55350 104.57138 104.56097 104.57251 104.51426 + D1 -1.67237 -9.67234 -17.67234 -25.67236 -33.67219 + D2 -111.84867-121.19418-130.40269-139.22891-147.82150 + D3 109.53609 99.51275 90.28851 81.80363 74.01532 + D4 -0.64022 -12.00909 -22.44184 -31.75292 -40.13398 + D5 81.67222 81.67225 81.67225 81.67221 81.67240 + D6 -168.22366-168.22876-168.27019-168.26073-168.33319 + D7 -166.21818-165.53966-164.90797-164.55544-164.23100 + D8 -56.11405 -55.44067 -54.85041 -54.48839 -54.23659 + 701 702 703 704 705 + Eigenvalues -- -167.19646-167.19890-167.20108-167.20287-167.20415 + R1 1.42587 1.41977 1.41429 1.41004 1.40787 + R2 1.01462 1.01416 1.01357 1.01295 1.01223 + R3 1.02384 1.02375 1.02345 1.02254 1.02115 + R4 1.46047 1.46063 1.46100 1.46125 1.46095 + R5 1.01150 1.01154 1.01157 1.01166 1.01178 + R6 1.01540 1.01548 1.01554 1.01571 1.01581 + R7 1.01586 1.01602 1.01619 1.01630 1.01633 + A1 106.05677 106.34541 106.68742 107.10982 107.52404 + A2 108.49440 108.65648 108.91128 109.17016 109.47286 + A3 101.49253 102.30570 103.30482 104.63076 105.98415 + A4 110.01191 110.10640 110.12587 110.16216 110.10250 + A5 105.86878 105.74455 105.61830 105.56773 105.55197 + A6 106.19747 106.12918 105.91539 105.58820 105.17487 + A7 104.35689 104.47164 104.58364 104.71051 104.86438 + A8 105.94496 105.90090 105.86372 105.84538 105.85282 + A9 104.49234 104.46850 104.47843 104.47307 104.53367 + D1 -41.67235 -49.67219 -57.67238 -65.67237 -73.67236 + D2 -156.01342-163.91292-171.60682-179.21682 173.29855 + D3 66.68185 59.80578 53.22281 47.08431 41.03233 + D4 -47.65922 -54.43495 -60.71162 -66.46015 -71.99676 + D5 81.67224 81.67238 81.67220 81.67221 81.67224 + D6 -168.34229-168.33959-168.29840-168.26088-168.12938 + D7 -164.19652-164.33222-164.58320-164.79643-165.05635 + D8 -54.21105 -54.34419 -54.55380 -54.72952 -54.85797 + 706 707 708 709 710 + Eigenvalues -- -167.20486-167.20498-167.20450-167.20347-167.20196 + R1 1.40644 1.40623 1.40731 1.40977 1.41404 + R2 1.01131 1.01031 1.00928 1.00832 1.00762 + R3 1.01967 1.01803 1.01629 1.01445 1.01281 + R4 1.46056 1.46007 1.45928 1.45828 1.45699 + R5 1.01201 1.01232 1.01272 1.01318 1.01366 + R6 1.01592 1.01604 1.01617 1.01629 1.01640 + R7 1.01631 1.01623 1.01609 1.01587 1.01557 + A1 107.96234 108.39627 108.79413 109.11272 109.24231 + A2 109.79919 110.16523 110.51793 110.85023 111.03854 + A3 107.41338 108.86896 110.29020 111.61490 112.64944 + A4 109.94736 109.73092 109.41132 109.01159 108.51261 + A5 105.49158 105.42500 105.33094 105.19269 104.98364 + A6 104.71552 104.23526 103.75797 103.29866 102.87858 + A7 104.99860 105.11316 105.20807 105.28311 105.32641 + A8 105.85511 105.86110 105.87078 105.88447 105.89824 + A9 104.61142 104.70769 104.82114 104.94332 105.07266 + D1 -81.67237 -89.67235 -97.67234-105.67236-113.67230 + D2 165.93125 158.61428 151.34641 144.10461 136.88043 + D3 35.14028 29.35424 23.55778 17.63690 11.16675 + D4 -77.25610 -82.35913 -87.42347 -92.58613 -98.28051 + D5 81.67223 81.67224 81.67225 81.67223 81.67231 + D6 -167.98834-167.83280-167.66428-167.49218-167.32468 + D7 -165.42939-165.83864-166.31040-166.84237-167.45795 + D8 -55.08996 -55.34368 -55.64693 -56.00679 -56.45494 + 711 712 713 714 715 + Eigenvalues -- -167.20006-167.19794-167.19587-167.19423-167.19316 + R1 1.42019 1.42929 1.44089 1.45159 1.45747 + R2 1.00726 1.00775 1.00946 1.01186 1.01396 + R3 1.01127 1.01024 1.01023 1.01123 1.01292 + R4 1.45558 1.45406 1.45279 1.45216 1.45193 + R5 1.01416 1.01454 1.01478 1.01495 1.01523 + R6 1.01651 1.01659 1.01663 1.01663 1.01663 + R7 1.01521 1.01479 1.01444 1.01431 1.01442 + A1 109.13130 108.49089 107.19837 105.68906 104.67570 + A2 111.04948 110.57519 109.45095 107.92230 106.61520 + A3 113.26670 112.95197 111.23593 108.68707 106.48301 + A4 107.95501 107.36879 106.82993 106.36287 105.93932 + A5 104.65229 104.14226 103.46686 102.78180 102.39964 + A6 102.52078 102.27006 102.16903 102.16845 102.29463 + A7 105.34038 105.32381 105.26609 105.20693 105.13396 + A8 105.89829 105.87556 105.77371 105.58690 105.34827 + A9 105.17880 105.24006 105.18641 105.00300 104.76004 + D1 -121.67240-129.67239-137.67215-145.67237-153.67237 + D2 129.64787 122.36215 114.93681 107.35735 99.49761 + D3 3.88383 -5.28832 -16.91360 -29.52932 -41.07651 + D4 -104.79591-113.25378-124.30464-136.49959-147.90652 + D5 81.67228 81.67228 81.67235 81.67225 81.67225 + D6 -167.20057-167.14822-167.27260-167.57519-167.96763 + D7 -168.18597-169.05807-170.01960-170.91883-171.42192 + D8 -57.05881 -57.87858 -58.96455 -60.16627 -61.06180 + 716 717 718 719 720 + Eigenvalues -- -167.19256-167.19227-167.19215-167.19213-167.19220 + R1 1.46004 1.46021 1.45907 1.45733 1.45500 + R2 1.01546 1.01632 1.01666 1.01658 1.01610 + R3 1.01451 1.01570 1.01626 1.01647 1.01619 + R4 1.45214 1.45282 1.45372 1.45500 1.45635 + R5 1.01543 1.01564 1.01561 1.01542 1.01507 + R6 1.01658 1.01651 1.01637 1.01624 1.01609 + R7 1.01467 1.01502 1.01544 1.01587 1.01631 + A1 104.02015 103.79145 103.80362 104.07644 104.62087 + A2 105.67522 105.10851 104.85608 104.75637 104.80442 + A3 104.96910 104.06503 103.67151 103.48269 103.56096 + A4 105.67141 105.47854 105.56095 105.67317 105.87769 + A5 102.18021 102.13277 102.14254 102.29715 102.65755 + A6 102.40020 102.47712 102.48691 102.48012 102.49825 + A7 105.08364 105.01860 104.96973 104.89132 104.82436 + A8 105.12911 104.89420 104.72267 104.54596 104.39904 + A9 104.50640 104.26144 104.05075 103.86391 103.71785 + D1 -161.67236-169.67234-177.67214 174.32765 166.32766 + D2 91.54623 83.53943 75.50014 67.41707 59.20147 + D3 -51.39383 -60.67844 -69.19219 -77.33488 -85.03398 + D4 -158.17523-167.46666-176.01991 175.75454 167.83983 + D5 81.67226 81.67227 81.67240 81.67224 81.67224 + D6 -168.35285-168.73780-169.05269-169.35292-169.59154 + D7 -171.70606-171.79045-171.75042-171.54993-171.08663 + D8 -61.73118 -62.20053 -62.47552 -62.57509 -62.35041 + 721 722 723 724 725 + Eigenvalues -- -167.19239-167.19272-167.19324-167.19398-167.19492 + R1 1.45160 1.44780 1.44303 1.43754 1.43177 + R2 1.01529 1.01440 1.01350 1.01280 1.01237 + R3 1.01572 1.01500 1.01419 1.01333 1.01251 + R4 1.45778 1.45879 1.45963 1.45989 1.45986 + R5 1.01451 1.01388 1.01319 1.01258 1.01226 + R6 1.01592 1.01575 1.01558 1.01542 1.01530 + R7 1.01671 1.01706 1.01733 1.01749 1.01756 + A1 105.38106 106.38050 107.52283 108.73863 109.90546 + A2 104.97581 105.16750 105.41659 105.71090 106.02309 + A3 103.78030 104.10858 104.52530 105.04641 105.60824 + A4 106.13682 106.41686 106.70351 107.00551 107.25049 + A5 103.13455 103.88680 104.76743 105.77531 106.77589 + A6 102.54401 102.71564 102.95620 103.30620 103.64110 + A7 104.74296 104.67261 104.58740 104.52205 104.45045 + A8 104.29116 104.23404 104.22940 104.28084 104.36785 + A9 103.61223 103.56373 103.56857 103.61990 103.72347 + D1 158.32765 150.32767 142.32769 134.32769 126.32767 + D2 50.88897 42.31547 33.59327 24.66398 15.74657 + D3 -92.44486 -99.61699-106.57853-113.32657-119.98721 + D4 160.11647 152.37081 144.68705 137.00972 129.43170 + D5 81.67219 81.67222 81.67224 81.67223 81.67220 + D6 -169.77580-169.87451-169.90107-169.84974-169.73095 + D7 -170.46613-169.48458-168.32198-166.95278-165.59996 + D8 -61.91412 -61.03131 -59.89529 -58.47476 -57.00311 + 726 727 728 729 730 + Eigenvalues -- -167.19601-167.19716-167.19823-167.19913-167.19977 + R1 1.42536 1.42070 1.41603 1.41379 1.41270 + R2 1.01224 1.01249 1.01292 1.01354 1.01427 + R3 1.01156 1.01085 1.01007 1.00951 1.00903 + R4 1.45948 1.45839 1.45764 1.45620 1.45489 + R5 1.01209 1.01240 1.01304 1.01387 1.01495 + R6 1.01521 1.01519 1.01523 1.01532 1.01545 + R7 1.01755 1.01745 1.01730 1.01711 1.01687 + A1 111.01933 111.80012 112.49853 112.78546 112.89252 + A2 106.43974 106.76854 107.18394 107.47281 107.76029 + A3 106.38476 107.06494 107.96031 108.74256 109.55902 + A4 107.53475 107.59488 107.63739 107.43075 107.11016 + A5 107.77156 108.49416 109.10009 109.39923 109.51371 + A6 104.01898 104.20363 104.31745 104.23596 104.03795 + A7 104.42715 104.42957 104.44292 104.50202 104.56930 + A8 104.48645 104.60177 104.72741 104.83346 104.93595 + A9 103.84075 103.98761 104.13815 104.27486 104.41394 + D1 118.32768 110.32767 102.32763 94.32767 86.32763 + D2 6.73223 -1.85123 -10.29785 -18.24330 -25.90427 + D3 -126.30269-132.88924-139.15405-145.83108-152.55202 + D4 122.10186 114.93186 108.22047 101.59795 95.21609 + D5 81.67223 81.67222 81.67221 81.67224 81.67222 + D6 -169.56853-169.36538-169.15001-168.93935-168.72362 + D7 -164.19748-163.26981-162.51002-162.29909-162.40061 + D8 -55.43824 -54.30742 -53.33223 -52.91069 -52.79644 + 731 732 733 734 735 + Eigenvalues -- -167.20007-167.20002-167.19958-167.19873-167.19747 + R1 1.41327 1.41523 1.41845 1.42272 1.42786 + R2 1.01505 1.01586 1.01660 1.01723 1.01766 + R3 1.00881 1.00873 1.00885 1.00900 1.00925 + R4 1.45349 1.45209 1.45085 1.44984 1.44924 + R5 1.01609 1.01723 1.01823 1.01904 1.01955 + R6 1.01559 1.01573 1.01587 1.01601 1.01615 + R7 1.01660 1.01626 1.01588 1.01548 1.01510 + A1 112.69629 112.28477 111.64447 110.90069 110.05480 + A2 108.00007 108.19090 108.40788 108.58021 108.83465 + A3 110.28297 110.93254 111.45386 111.87034 112.08773 + A4 106.62932 106.08264 105.47519 104.96469 104.54438 + A5 109.44915 109.23284 108.92827 108.53916 108.14343 + A6 103.74935 103.40027 103.03385 102.65727 102.32476 + A7 104.64953 104.74446 104.83982 104.93479 105.00799 + A8 105.03422 105.14306 105.24933 105.35996 105.45064 + A9 104.54217 104.66586 104.77275 104.85436 104.89818 + D1 78.32766 70.32766 62.32765 54.32764 46.32763 + D2 -33.29712 -40.52914 -47.69127 -54.87207 -62.15847 + D3 -159.60037-166.91458-174.52568 177.62878 169.52094 + D4 88.77485 82.22862 75.45541 68.42908 61.03485 + D5 81.67225 81.67225 81.67225 81.67224 81.67224 + D6 -168.51556-168.30200-168.10672-167.93686-167.82432 + D7 -162.80711-163.42335-164.14944-164.91585-165.62311 + D8 -52.99492 -53.39760 -53.92841 -54.52495 -55.11967 + 736 737 738 739 740 + Eigenvalues -- -167.19583-167.19565-167.19719-167.19838-167.19919 + R1 1.43372 1.43525 1.42889 1.42374 1.41925 + R2 1.01790 1.01754 1.01735 1.01706 1.01652 + R3 1.00957 1.01004 1.00969 1.00944 1.00915 + R4 1.44926 1.44692 1.44677 1.44730 1.44815 + R5 1.01968 1.01908 1.01896 1.01849 1.01772 + R6 1.01631 1.01545 1.01540 1.01533 1.01526 + R7 1.01479 1.01401 1.01434 1.01470 1.01505 + A1 109.20300 109.07714 110.01315 110.84091 111.64899 + A2 108.99708 108.92480 108.74789 108.48995 108.32628 + A3 112.02490 111.93404 112.06082 111.78978 111.40177 + A4 104.38304 104.77498 104.97111 105.35769 105.90864 + A5 107.68058 107.68198 108.19478 108.62102 109.02924 + A6 102.01289 102.45577 102.74888 103.05958 103.45363 + A7 105.05429 105.58881 105.54612 105.46342 105.37574 + A8 105.53690 106.08732 105.96820 105.86476 105.78549 + A9 104.88793 105.17831 105.12359 105.04646 104.98324 + D1 38.32762 38.32768 46.32767 54.32765 62.32766 + D2 -69.56679 -70.22657 -62.84083 -55.53821 -48.41750 + D3 161.00355 160.76691 169.40362 177.42811-174.64462 + D4 53.10914 52.21267 60.23512 67.56226 74.61022 + D5 81.67223 89.67238 89.67226 89.67225 89.67226 + D6 -167.78364-159.02081-159.14883-159.31125-159.44961 + D7 -166.29568-157.99712-157.25543-156.52229-155.69594 + D8 -55.75155 -46.69031 -46.07652 -45.50579 -44.81781 + 741 742 743 744 745 + Eigenvalues -- -167.19962-167.19968-167.19939-167.19879-167.19792 + R1 1.41592 1.41336 1.41279 1.41369 1.41627 + R2 1.01581 1.01507 1.01434 1.01364 1.01309 + R3 1.00900 1.00891 1.00913 1.00954 1.01011 + R4 1.44920 1.45036 1.45148 1.45261 1.45355 + R5 1.01669 1.01555 1.01437 1.01327 1.01238 + R6 1.01516 1.01505 1.01491 1.01479 1.01468 + R7 1.01538 1.01564 1.01587 1.01606 1.01618 + A1 112.26706 112.76410 112.92324 112.83242 112.47633 + A2 108.11942 108.01821 107.75977 107.49442 107.16837 + A3 110.89650 110.33721 109.60369 108.81685 107.98347 + A4 106.49291 107.10573 107.57116 107.91479 108.08974 + A5 109.36160 109.63612 109.72412 109.63353 109.33968 + A6 103.83383 104.25264 104.53538 104.77576 104.88102 + A7 105.28454 105.19833 105.12002 105.03818 104.97712 + A8 105.71371 105.66862 105.62352 105.57098 105.52256 + A9 104.90894 104.84660 104.77355 104.68668 104.60505 + D1 70.32766 78.32763 86.32767 94.32766 102.32765 + D2 -41.28674 -34.21070 -26.82624 -19.24452 -11.31114 + D3 -167.02148-159.47537-152.47692-145.69598-139.14838 + D4 81.36412 87.98631 94.36918 100.73184 107.21283 + D5 89.67226 89.67224 89.67225 89.67224 89.67222 + D6 -159.59810-159.72012-159.85040-159.99992-160.13337 + D7 -154.92405-154.16399-153.72398-153.55406-153.75861 + D8 -44.19442 -43.55634 -43.24662 -43.22622 -43.56420 + 746 747 748 749 750 + Eigenvalues -- -167.19687-167.19575-167.19469-167.19379-167.19310 + R1 1.42046 1.42587 1.43196 1.43814 1.44383 + R2 1.01267 1.01248 1.01258 1.01301 1.01372 + R3 1.01083 1.01159 1.01241 1.01321 1.01403 + R4 1.45446 1.45515 1.45574 1.45588 1.45570 + R5 1.01177 1.01148 1.01157 1.01196 1.01259 + R6 1.01463 1.01464 1.01471 1.01482 1.01496 + R7 1.01631 1.01639 1.01643 1.01636 1.01621 + A1 111.84058 110.97100 109.90239 108.71089 107.48030 + A2 106.79956 106.40835 106.04648 105.71307 105.43799 + A3 107.15195 106.37553 105.69021 105.10446 104.61300 + A4 108.09479 107.95865 107.71495 107.41738 107.09829 + A5 108.78732 108.00852 107.02510 105.96866 104.91501 + A6 104.82798 104.61624 104.27800 103.89101 103.53096 + A7 104.92168 104.89046 104.87532 104.89617 104.92865 + A8 105.44794 105.35785 105.24692 105.16366 105.10844 + A9 104.49809 104.38262 104.25783 104.17110 104.11984 + D1 110.32765 118.32765 126.32766 134.32767 142.32768 + D2 -2.97194 5.72740 14.69949 23.74971 32.73938 + D3 -132.74384-126.35592-119.88105-113.27135-106.48779 + D4 113.95657 121.04383 128.49079 136.15069 143.92391 + D5 89.67220 89.67219 89.67219 89.67220 89.67221 + D6 -160.30236-160.47673-160.66263-160.78188-160.84692 + D7 -154.41607-155.46878-156.84632-158.32805-159.77919 + D8 -44.39064 -45.61770 -47.18114 -48.78214 -50.29832 + 751 752 753 754 755 + Eigenvalues -- -167.19264-167.19240-167.19231-167.19235-167.19249 + R1 1.44882 1.45282 1.45627 1.45872 1.46060 + R2 1.01462 1.01554 1.01630 1.01678 1.01690 + R3 1.01472 1.01542 1.01577 1.01600 1.01580 + R4 1.45491 1.45402 1.45257 1.45131 1.45011 + R5 1.01325 1.01399 1.01446 1.01486 1.01508 + R6 1.01508 1.01523 1.01531 1.01540 1.01554 + R7 1.01594 1.01561 1.01518 1.01474 1.01431 + A1 106.33962 105.33417 104.60283 104.05238 103.85178 + A2 105.18182 105.00768 104.81403 104.76051 104.78828 + A3 104.21964 103.92331 103.74696 103.72102 103.91664 + A4 106.77852 106.47343 106.16400 105.95016 105.73065 + A5 104.00914 103.23206 102.72487 102.36052 102.19244 + A6 103.25736 103.08341 103.00821 102.97630 102.99127 + A7 104.98770 105.03137 105.10627 105.16689 105.22246 + A8 105.12992 105.18205 105.32647 105.49259 105.66604 + A9 104.14051 104.19409 104.33465 104.50251 104.69228 + D1 150.32769 158.32767 166.32765 174.32764-177.67238 + D2 41.53828 50.14608 58.52691 66.76715 74.88212 + D3 -99.50344 -92.29244 -84.83310 -77.08177 -68.93105 + D4 151.70715 159.52596 167.36616 175.35774-176.37655 + D5 89.67223 89.67222 89.67219 89.67220 89.67220 + D6 -160.79344-160.69773-160.45799-160.18381-159.88298 + D7 -161.01042-162.04070-162.72986-163.21066-163.46030 + D8 -51.47609 -52.41065 -52.86004 -53.06667 -53.01548 + 756 757 758 759 760 + Eigenvalues -- -167.19275-167.19318-167.19390-167.19505-167.19666 + R1 1.46143 1.46106 1.45847 1.45276 1.44314 + R2 1.01644 1.01561 1.01408 1.01215 1.00999 + R3 1.01517 1.01414 1.01283 1.01145 1.01063 + R4 1.44910 1.44851 1.44821 1.44839 1.44924 + R5 1.01500 1.01498 1.01469 1.01453 1.01429 + R6 1.01553 1.01566 1.01563 1.01570 1.01574 + R7 1.01389 1.01356 1.01332 1.01325 1.01343 + A1 103.81603 104.14730 104.71719 105.69053 106.99142 + A2 105.01764 105.50938 106.30134 107.42888 108.69273 + A3 104.41708 105.32550 106.75379 108.72948 110.90127 + A4 105.73547 105.77863 106.05120 106.42483 106.90758 + A5 102.17039 102.25220 102.49555 102.89260 103.48881 + A6 102.95343 102.91059 102.81396 102.72497 102.65240 + A7 105.31514 105.36910 105.48004 105.57264 105.69397 + A8 105.90778 106.07295 106.30937 106.46288 106.56440 + A9 104.95255 105.16219 105.43867 105.62963 105.73650 + D1 -169.67234-161.67238-153.67240-145.67235-137.67239 + D2 82.92972 90.93286 98.86139 106.68635 114.36847 + D3 -60.31622 -51.01270 -40.88352 -29.71096 -17.85737 + D4 -167.71416-158.40747-148.34973-137.35226-125.81651 + D5 89.67225 89.67223 89.67223 89.67227 89.67229 + D6 -159.45943-159.13648-158.68344-158.36543-158.14971 + D7 -163.49647-163.40897-163.09036-162.56702-161.77979 + D8 -52.62815 -52.21769 -51.44604 -50.60472 -49.60179 + 761 762 763 764 765 + Eigenvalues -- -167.19861-167.20061-167.20240-167.20384-167.20481 + R1 1.43254 1.42361 1.41693 1.41225 1.40929 + R2 1.00850 1.00797 1.00821 1.00877 1.00955 + R3 1.01074 1.01169 1.01311 1.01472 1.01636 + R4 1.45055 1.45212 1.45347 1.45482 1.45595 + R5 1.01404 1.01366 1.01315 1.01264 1.01222 + R6 1.01580 1.01580 1.01577 1.01569 1.01559 + R7 1.01381 1.01427 1.01467 1.01499 1.01525 + A1 108.09129 108.69429 108.89581 108.80595 108.55688 + A2 109.69430 110.19786 110.35668 110.29556 110.11208 + A3 112.29291 112.56932 112.04570 111.07914 109.86808 + A4 107.48714 108.10373 108.71834 109.24292 109.67180 + A5 104.09829 104.58772 104.98653 105.22270 105.38252 + A6 102.74419 102.98030 103.36017 103.76609 104.22795 + A7 105.78349 105.82047 105.81475 105.76291 105.67903 + A8 106.56734 106.52323 106.49205 106.46144 106.44852 + A9 105.69843 105.57398 105.43367 105.29035 105.15991 + D1 -129.67221-121.67226-113.67216-105.67219 -97.67219 + D2 121.81018 129.10336 136.25144 143.46105 150.66981 + D3 -6.93427 2.12165 9.70567 16.40291 22.63947 + D4 -115.45189-107.10273-100.37072 -94.46385 -89.01853 + D5 89.67230 89.67232 89.67238 89.67236 89.67236 + D6 -158.15229-158.29521-158.46889-158.66546-158.85346 + D7 -160.87096-160.00630-159.15975-158.49745-157.91565 + D8 -48.69556 -47.97383 -47.30102 -46.83528 -46.44147 + 766 767 768 769 770 + Eigenvalues -- -167.20526-167.20514-167.20445-167.20322-167.20150 + R1 1.40778 1.40769 1.40895 1.41150 1.41532 + R2 1.01042 1.01129 1.01210 1.01281 1.01342 + R3 1.01798 1.01952 1.02092 1.02212 1.02305 + R4 1.45674 1.45726 1.45751 1.45752 1.45731 + R5 1.01182 1.01151 1.01126 1.01109 1.01098 + R6 1.01546 1.01533 1.01518 1.01503 1.01487 + R7 1.01541 1.01549 1.01549 1.01542 1.01528 + A1 108.21443 107.81182 107.37452 106.93243 106.50760 + A2 109.87729 109.61570 109.34717 109.09627 108.85702 + A3 108.55567 107.19342 105.84126 104.55698 103.37869 + A4 110.00764 110.24384 110.38935 110.45764 110.45876 + A5 105.50570 105.60240 105.68752 105.76952 105.86092 + A6 104.72932 105.23493 105.71758 106.15405 106.51623 + A7 105.56583 105.43189 105.28512 105.13370 104.99094 + A8 106.46384 106.49929 106.55635 106.63316 106.73197 + A9 105.06039 104.99046 104.95691 104.95908 105.00157 + D1 -89.67216 -81.67221 -73.67234 -65.67237 -57.67235 + D2 157.88123 165.13786 172.46328 179.87702-172.59727 + D3 28.70068 34.69458 40.72141 46.87410 53.19701 + D4 -83.74593 -78.49535 -73.14297 -67.57651 -61.72790 + D5 89.67237 89.67230 89.67224 89.67222 89.67224 + D6 -159.00712-159.12796-159.20456-159.23520-159.20836 + D7 -157.37956-156.90253-156.48249-156.12043-155.81611 + D8 -46.05905 -45.70279 -45.35929 -45.02785 -44.69672 + 771 772 773 774 775 + Eigenvalues -- -167.19940-167.19706-167.19467-167.19243-167.19057 + R1 1.42030 1.42636 1.43329 1.44069 1.44788 + R2 1.01395 1.01445 1.01498 1.01560 1.01631 + R3 1.02365 1.02380 1.02344 1.02247 1.02098 + R4 1.45688 1.45627 1.45549 1.45459 1.45355 + R5 1.01093 1.01096 1.01109 1.01138 1.01189 + R6 1.01471 1.01456 1.01445 1.01441 1.01447 + R7 1.01508 1.01486 1.01462 1.01440 1.01422 + A1 106.11385 105.75627 105.43646 105.17239 105.03024 + A2 108.64756 108.47694 108.35175 108.29142 108.24061 + A3 102.36649 101.58496 101.11105 101.03920 101.47782 + A4 110.39665 110.25981 110.02147 109.65270 109.10974 + A5 105.96873 106.08917 106.21494 106.32649 106.43811 + A6 106.77177 106.87833 106.79022 106.46853 105.93439 + A7 104.86876 104.77867 104.73300 104.73908 104.79979 + A8 106.84656 106.96489 107.07038 107.13654 107.14015 + A9 105.07809 105.17594 105.27725 105.35585 105.39515 + D1 -49.67236 -41.67238 -33.67233 -25.67235 -17.67239 + D2 -164.92560-157.04907-148.89616-140.39847-131.57304 + D3 59.76432 66.64502 73.91950 81.70071 90.11180 + D4 -55.48892 -48.73167 -41.30433 -33.02540 -23.78886 + D5 89.67222 89.67220 89.67225 89.67223 89.67231 + D6 -159.12872-159.01021-158.87388-158.75637-158.68424 + D7 -155.58041-155.44899-155.46874-155.69261-156.09962 + D8 -44.38135 -44.13140 -44.01486 -44.12121 -44.45617 + 776 777 778 779 780 + Eigenvalues -- -167.18931-167.18884-167.18921-167.19034-167.19200 + R1 1.45393 1.45767 1.45789 1.45459 1.44881 + R2 1.01693 1.01745 1.01767 1.01776 1.01776 + R3 1.01903 1.01675 1.01453 1.01273 1.01141 + R4 1.45258 1.45151 1.45035 1.44911 1.44799 + R5 1.01267 1.01381 1.01521 1.01665 1.01790 + R6 1.01462 1.01487 1.01513 1.01533 1.01545 + R7 1.01408 1.01396 1.01383 1.01372 1.01370 + A1 104.99645 105.22304 105.70792 106.40707 107.25169 + A2 108.30315 108.44413 108.66204 108.86492 109.00847 + A3 102.50868 104.13414 106.24209 108.37918 110.17076 + A4 108.40314 107.56910 106.63516 105.82290 105.18538 + A5 106.47974 106.48913 106.50220 106.62487 106.88102 + A6 105.15604 104.25405 103.35864 102.71784 102.36661 + A7 104.90745 105.05449 105.22654 105.38659 105.50579 + A8 107.06044 106.90231 106.70181 106.50877 106.33355 + A9 105.37173 105.30351 105.23155 105.18771 105.16823 + D1 -9.67234 -1.67234 6.32772 14.32775 22.32771 + D2 -122.36398-112.96118-103.54995 -94.54229 -85.98923 + D3 99.28007 109.27646 120.00951 130.94052 141.59379 + D4 -13.41157 -2.01238 10.13185 22.07049 33.27686 + D5 89.67224 89.67224 89.67229 89.67228 89.67230 + D6 -158.69612-158.77346-158.86214-158.92221-158.96561 + D7 -156.75819-157.52162-158.26284-158.68538-158.76320 + D8 -45.12655 -45.96732 -46.79727 -47.27987 -47.40111 + 781 782 783 784 785 + Eigenvalues -- -167.19386-167.19565-167.19542-167.19375-167.19206 + R1 1.44206 1.43515 1.43670 1.44389 1.45063 + R2 1.01778 1.01761 1.01731 1.01740 1.01743 + R3 1.01066 1.01002 1.01044 1.01096 1.01185 + R4 1.44716 1.44680 1.44301 1.44314 1.44365 + R5 1.01868 1.01908 1.01821 1.01803 1.01705 + R6 1.01547 1.01546 1.01436 1.01429 1.01415 + R7 1.01379 1.01403 1.01295 1.01270 1.01253 + A1 108.12430 109.10319 109.05927 108.05604 107.06090 + A2 108.98450 108.92093 108.80163 108.91634 108.89918 + A3 111.31224 111.93121 111.81291 111.24352 110.08856 + A4 104.84837 104.77102 105.23980 105.26194 105.61310 + A5 107.25859 107.70438 107.80668 107.30760 106.95716 + A6 102.32712 102.44451 103.13251 103.04846 103.13336 + A7 105.56953 105.57389 106.15762 106.16081 106.11207 + A8 106.19798 106.06556 106.93297 107.10681 107.34817 + A9 105.16330 105.13881 105.65413 105.73007 105.85979 + D1 30.32765 38.32772 38.32775 30.32764 22.32767 + D2 -77.95141 -70.22087 -71.23504 -78.95038 -87.05377 + D3 151.46082 160.77736 160.53012 151.29680 141.32860 + D4 43.18176 52.22877 50.96732 42.01878 31.94716 + D5 89.67226 89.67227 97.67223 97.67225 97.67226 + D6 -159.00022-159.08033-149.87853-149.71428-149.48200 + D7 -158.48172-157.97840-149.43388-150.00723-150.23132 + D8 -47.15420 -46.73100 -36.98464 -37.39376 -37.38558 + 786 787 788 789 790 + Eigenvalues -- -167.19059-167.18966-167.18947-167.19009-167.19142 + R1 1.45643 1.45931 1.45857 1.45424 1.44775 + R2 1.01752 1.01757 1.01742 1.01699 1.01631 + R3 1.01319 1.01505 1.01726 1.01956 1.02147 + R4 1.44423 1.44483 1.44522 1.44563 1.44612 + R5 1.01577 1.01428 1.01289 1.01176 1.01100 + R6 1.01395 1.01367 1.01336 1.01308 1.01293 + R7 1.01247 1.01249 1.01252 1.01256 1.01265 + A1 106.12093 105.33668 104.80323 104.55940 104.58489 + A2 108.77951 108.59561 108.41729 108.30348 108.27928 + A3 108.28671 106.14743 104.10078 102.50935 101.55228 + A4 106.24767 107.09337 108.01771 108.89157 109.62526 + A5 106.74417 106.69877 106.75875 106.83315 106.84401 + A6 103.57283 104.31670 105.29894 106.30259 107.16026 + A7 106.01384 105.88838 105.76827 105.66770 105.59092 + A8 107.64978 107.99520 108.34522 108.63342 108.78970 + A9 106.00560 106.20117 106.41735 106.61134 106.70493 + D1 14.32766 6.32766 -1.67237 -9.67233 -17.67229 + D2 -95.72874-104.91699-114.48481-124.09783-133.47287 + D3 130.63970 119.68964 109.03504 99.08881 90.01821 + D4 20.58330 8.44498 -3.77740 -15.33669 -25.78236 + D5 97.67226 97.67226 97.67222 97.67226 97.67231 + D6 -149.22682-148.90751-148.55929-148.25425-148.11296 + D7 -150.05208-149.45198-148.54147-147.55744-146.72804 + D8 -36.95116 -36.03175 -34.77298 -33.48396 -32.51331 + 791 792 793 794 795 + Eigenvalues -- -167.19329-167.19548-167.19779-167.20002-167.20201 + R1 1.44048 1.43320 1.42625 1.42034 1.41561 + R2 1.01559 1.01489 1.01423 1.01370 1.01317 + R3 1.02291 1.02362 1.02390 1.02366 1.02280 + R4 1.44720 1.44836 1.44955 1.45084 1.45145 + R5 1.01049 1.01021 1.01006 1.01006 1.01018 + R6 1.01291 1.01306 1.01322 1.01348 1.01375 + R7 1.01285 1.01312 1.01339 1.01370 1.01396 + A1 104.77071 105.08474 105.46265 105.89494 106.32862 + A2 108.31641 108.41144 108.57174 108.74217 108.92050 + A3 101.08966 101.20081 101.66520 102.42026 103.39829 + A4 110.15912 110.53969 110.79702 110.91733 110.96531 + A5 106.76710 106.63493 106.51580 106.33756 106.20512 + A6 107.69036 107.96416 108.01132 107.83641 107.52517 + A7 105.52327 105.48459 105.50502 105.53794 105.62807 + A8 108.78726 108.64507 108.48020 108.23142 107.99191 + A9 106.67015 106.51568 106.35488 106.13248 105.94426 + D1 -25.67218 -33.67241 -41.67216 -49.67237 -57.67235 + D2 -142.33159-150.78176-158.90494-166.65668-174.23485 + D3 81.59434 73.89069 66.64352 59.76484 53.16217 + D4 -35.06506 -43.21866 -50.58925 -57.21947 -63.40033 + D5 97.67241 97.67228 97.67242 97.67222 97.67224 + D6 -148.18770-148.44917-148.69779-149.04777-149.32594 + D7 -146.24569-146.04162-146.01602-146.26668-146.58017 + D8 -32.10580 -32.16306 -32.38623 -32.98667 -33.57835 + 796 797 798 799 800 + Eigenvalues -- -167.20364-167.20480-167.20544-167.20554-167.20511 + R1 1.41194 1.40965 1.40866 1.40909 1.41097 + R2 1.01259 1.01192 1.01121 1.01045 1.00970 + R3 1.02178 1.02053 1.01912 1.01762 1.01604 + R4 1.45219 1.45243 1.45248 1.45212 1.45154 + R5 1.01036 1.01054 1.01082 1.01118 1.01161 + R6 1.01399 1.01422 1.01442 1.01459 1.01473 + R7 1.01416 1.01427 1.01430 1.01424 1.01409 + A1 106.80107 107.24579 107.67980 108.06177 108.37389 + A2 109.14464 109.34056 109.54512 109.70244 109.82710 + A3 104.53291 105.75260 107.03058 108.30989 109.52931 + A4 110.96257 110.86349 110.69679 110.42694 110.05990 + A5 106.06957 105.93275 105.79914 105.64315 105.45292 + A6 107.10268 106.60427 106.06372 105.50543 104.95993 + A7 105.72721 105.87299 106.00468 106.14224 106.24701 + A8 107.77146 107.60076 107.45367 107.35792 107.28976 + A9 105.79032 105.70150 105.65315 105.66461 105.71278 + D1 -65.67240 -73.67235 -81.67234 -89.67234 -97.67237 + D2 178.34522 171.06092 163.85173 156.71647 149.61771 + D3 46.80319 40.54646 34.39043 28.21719 21.94480 + D4 -69.17918 -74.72027 -80.08549 -85.39400 -90.76512 + D5 97.67221 97.67225 97.67225 97.67226 97.67224 + D6 -149.55212-149.66066-149.71980-149.68592-149.61333 + D7 -146.98588-147.48018-148.01838-148.62891-149.30014 + D8 -34.21021 -34.81309 -35.41043 -35.98709 -36.58570 + 801 802 803 804 805 + Eigenvalues -- -167.20418-167.20282-167.20113-167.19928-167.19746 + R1 1.41457 1.41960 1.42690 1.43566 1.44550 + R2 1.00911 1.00862 1.00866 1.00913 1.01059 + R3 1.01463 1.01312 1.01200 1.01104 1.01101 + R4 1.45035 1.44911 1.44743 1.44589 1.44423 + R5 1.01202 1.01254 1.01292 1.01334 1.01354 + R6 1.01478 1.01482 1.01475 1.01464 1.01444 + R7 1.01380 1.01345 1.01299 1.01250 1.01203 + A1 108.53528 108.58061 108.30161 107.75293 106.78183 + A2 109.83734 109.76932 109.42087 108.87354 107.94855 + A3 110.61296 111.50305 111.87868 111.67919 110.50129 + A4 109.59404 109.02706 108.39673 107.73241 107.15644 + A5 105.26286 104.96315 104.60651 104.09711 103.60240 + A6 104.46505 104.03577 103.69799 103.48758 103.43484 + A7 106.34574 106.39085 106.40868 106.36089 106.28467 + A8 107.32265 107.35000 107.46831 107.57748 107.72272 + A9 105.86428 106.00192 106.21993 106.40526 106.58326 + D1 -105.67225-113.67236-121.67231-129.67239-137.67226 + D2 142.49055 135.36775 128.17232 120.89039 113.36962 + D3 15.37155 8.45130 0.52163 -8.38244 -18.84252 + D4 -96.46565-102.50859-109.63374-117.81966-127.80064 + D5 97.67230 97.67225 97.67232 97.67223 97.67233 + D6 -149.38037-149.19008-148.87866-148.63918-148.40457 + D7 -149.96898-150.75171-151.55835-152.47143-153.25266 + D8 -37.02165 -37.61404 -38.10933 -38.78283 -39.32955 + 806 807 808 809 810 + Eigenvalues -- -167.19590-167.19474-167.19393-167.19338-167.19301 + R1 1.45409 1.45968 1.46239 1.46282 1.46176 + R2 1.01234 1.01420 1.01561 1.01659 1.01700 + R3 1.01142 1.01254 1.01365 1.01469 1.01527 + R4 1.44339 1.44287 1.44306 1.44342 1.44458 + R5 1.01380 1.01400 1.01419 1.01426 1.01430 + R6 1.01430 1.01417 1.01416 1.01407 1.01407 + R7 1.01177 1.01172 1.01193 1.01219 1.01263 + A1 105.73569 104.83584 104.20010 103.89645 103.88434 + A2 106.94626 105.98409 105.32977 104.91415 104.76060 + A3 108.82885 107.08713 105.70098 104.79183 104.27826 + A4 106.63999 106.26417 106.03329 105.96259 106.08704 + A5 103.04590 102.69985 102.45792 102.43600 102.39804 + A6 103.45204 103.58363 103.68576 103.79926 103.79164 + A7 106.15717 106.04580 105.91463 105.85516 105.74766 + A8 107.73814 107.70135 107.51609 107.38439 107.13989 + A9 106.59240 106.51735 106.28798 106.11441 105.84205 + D1 -145.67235-153.67237-161.67238-169.67238-177.67217 + D2 105.75636 97.87401 89.93081 81.83843 73.82041 + D3 -29.79903 -40.58984 -50.64525 -59.91302 -68.53373 + D4 -138.37033-149.04347-159.04206-168.40220-177.04116 + D5 97.67226 97.67226 97.67225 97.67219 97.67237 + D6 -148.44809-148.60388-149.01098-149.29471-149.75966 + D7 -154.04344-154.50398-154.81062-154.81635-154.81740 + D8 -40.16380 -40.78012 -41.49385 -41.78325 -42.24943 + 811 812 813 814 815 + Eigenvalues -- -167.19275-167.19261-167.19261-167.19278-167.19318 + R1 1.46002 1.45753 1.45402 1.44968 1.44442 + R2 1.01694 1.01653 1.01574 1.01483 1.01395 + R3 1.01551 1.01539 1.01502 1.01447 1.01379 + R4 1.44575 1.44698 1.44813 1.44907 1.44947 + R5 1.01407 1.01369 1.01311 1.01242 1.01167 + R6 1.01404 1.01401 1.01395 1.01389 1.01379 + R7 1.01305 1.01349 1.01387 1.01422 1.01444 + A1 104.09309 104.60872 105.35764 106.34822 107.50656 + A2 104.73377 104.82549 104.99611 105.21110 105.46521 + A3 104.00467 103.96183 104.09790 104.35609 104.72058 + A4 106.29029 106.55719 106.89729 107.24813 107.61949 + A5 102.55484 102.93034 103.49776 104.27868 105.25882 + A6 103.81571 103.86232 103.97838 104.18015 104.51931 + A7 105.66467 105.59799 105.54058 105.49376 105.48036 + A8 106.94502 106.76522 106.63669 106.55591 106.56246 + A9 105.62943 105.43801 105.30514 105.21566 105.20891 + D1 174.32765 166.32765 158.32771 150.32765 142.32768 + D2 65.66694 57.37945 48.90453 40.22527 31.27066 + D3 -76.76642 -84.59093 -92.09502 -99.33578-106.34318 + D4 174.57287 166.46087 158.48180 150.56184 142.59980 + D5 97.67224 97.67223 97.67230 97.67219 97.67223 + D6 -150.12127-150.44286-150.67122-150.82564-150.83620 + D7 -154.56488-154.03842-153.24091-152.15728-150.76669 + D8 -42.35839 -42.15351 -41.58442 -40.65511 -39.27512 + 816 817 818 819 820 + Eigenvalues -- -167.19381-167.19468-167.19571-167.19678-167.19778 + R1 1.43827 1.43176 1.42534 1.41967 1.41579 + R2 1.01322 1.01283 1.01272 1.01292 1.01332 + R3 1.01302 1.01224 1.01146 1.01070 1.01005 + R4 1.44968 1.44894 1.44863 1.44785 1.44724 + R5 1.01106 1.01061 1.01059 1.01089 1.01159 + R6 1.01370 1.01359 1.01356 1.01358 1.01369 + R7 1.01460 1.01461 1.01461 1.01454 1.01447 + A1 108.75710 109.95973 111.03819 111.91587 112.52305 + A2 105.74848 106.12087 106.47294 106.90093 107.22954 + A3 105.19965 105.76800 106.46217 107.23923 108.04905 + A4 107.99268 108.34441 108.64030 108.81096 108.78270 + A5 106.36363 107.47334 108.47416 109.27204 109.74830 + A6 104.91961 105.39427 105.72175 105.94939 105.92296 + A7 105.46017 105.52295 105.54171 105.61987 105.67937 + A8 106.59325 106.70966 106.77455 106.83691 106.83910 + A9 105.23826 105.34489 105.42572 105.52281 105.55463 + D1 134.32768 126.32768 118.32768 110.32764 102.32763 + D2 22.14915 12.90083 3.85868 -4.92630 -13.13851 + D3 -113.12457-119.72411-126.18243-132.53606-139.00172 + D4 134.69690 126.84904 119.34858 112.21000 105.53214 + D5 97.67223 97.67223 97.67222 97.67218 97.67219 + D6 -150.79914-150.60369-150.47734-150.30743-150.24443 + D7 -149.18091-147.53069-146.07251-144.94141-144.41293 + D8 -37.65228 -35.80661 -34.22207 -32.92103 -32.32955 + 821 822 823 824 825 + Eigenvalues -- -167.19859-167.19913-167.19936-167.19926-167.19881 + R1 1.41289 1.41278 1.41390 1.41650 1.42021 + R2 1.01382 1.01446 1.01511 1.01579 1.01636 + R3 1.00943 1.00913 1.00902 1.00912 1.00938 + R4 1.44685 1.44619 1.44559 1.44497 1.44433 + R5 1.01252 1.01368 1.01489 1.01606 1.01706 + R6 1.01385 1.01402 1.01418 1.01431 1.01439 + R7 1.01443 1.01435 1.01423 1.01408 1.01386 + A1 112.92764 112.94992 112.75627 112.28257 111.65744 + A2 107.60753 107.77791 107.95036 108.09862 108.23765 + A3 108.93982 109.63378 110.32871 110.87069 111.37279 + A4 108.63828 108.20987 107.69959 107.05418 106.44341 + A5 110.02367 109.98514 109.81220 109.49821 109.10520 + A6 105.77333 105.41301 105.00481 104.54528 104.11676 + A7 105.73317 105.78909 105.85045 105.90765 105.97519 + A8 106.78437 106.73172 106.68360 106.63963 106.65102 + A9 105.53568 105.50946 105.47596 105.44956 105.45070 + D1 94.32763 86.32762 78.32766 70.32764 62.32766 + D2 -21.02910 -28.34012 -35.49044 -42.45885 -49.47151 + D3 -145.40881-152.40984-159.53861-167.05844-174.73651 + D4 99.23446 92.92242 86.64329 80.15506 73.46432 + D5 97.67222 97.67222 97.67225 97.67224 97.67226 + D6 -150.26541-150.29289-150.32429-150.34786-150.31209 + D7 -144.24344-144.68786-145.33495-146.20581-147.10655 + D8 -32.18108 -32.65297 -33.33149 -34.22592 -35.09090 + 826 827 828 829 830 + Eigenvalues -- -167.19802-167.19687-167.19542-167.19522-167.19659 + R1 1.42486 1.43060 1.43677 1.43851 1.43204 + R2 1.01682 1.01714 1.01729 1.01709 1.01695 + R3 1.00969 1.01002 1.01044 1.01093 1.01045 + R4 1.44366 1.44309 1.44305 1.43747 1.43755 + R5 1.01781 1.01828 1.01828 1.01736 1.01729 + R6 1.01443 1.01441 1.01437 1.01300 1.01313 + R7 1.01358 1.01325 1.01296 1.01169 1.01195 + A1 110.85924 110.00541 109.04451 109.03506 110.01807 + A2 108.43776 108.57341 108.81087 108.65150 108.49277 + A3 111.72207 111.93560 111.80598 111.58580 111.71517 + A4 105.84674 105.43795 105.23202 105.81102 106.05947 + A5 108.69888 108.22630 107.78675 107.97272 108.46601 + A6 103.70912 103.37840 103.13462 104.06594 104.31705 + A7 106.04474 106.11396 106.15038 106.82705 106.79592 + A8 106.69595 106.80232 106.92478 108.16447 108.02799 + A9 105.49324 105.55931 105.64118 106.48001 106.38741 + D1 54.32766 46.32762 38.32784 38.32768 46.32763 + D2 -56.53666 -63.77229 -71.22590 -72.61383 -65.22945 + D3 177.32029 169.12934 160.51831 160.14423 168.81238 + D4 66.45597 59.02943 50.96458 49.20271 57.25529 + D5 97.67226 97.67223 97.67232 105.67223 105.67226 + D6 -150.21413-150.06262-149.89996-140.05119-140.23877 + D7 -147.97985-148.79900-149.45773-140.65196-139.89418 + D8 -35.86623 -36.53385 -37.03002 -26.37539 -25.80521 + 831 832 833 834 835 + Eigenvalues -- -167.19771-167.19853-167.19903-167.19922-167.19909 + R1 1.42649 1.42125 1.41722 1.41390 1.41238 + R2 1.01686 1.01639 1.01585 1.01522 1.01460 + R3 1.01014 1.00963 1.00930 1.00906 1.00914 + R4 1.43775 1.43792 1.43814 1.43806 1.43783 + R5 1.01687 1.01613 1.01515 1.01397 1.01275 + R6 1.01316 1.01314 1.01306 1.01286 1.01262 + R7 1.01219 1.01232 1.01244 1.01244 1.01240 + A1 110.86468 111.70526 112.33858 112.85082 113.03847 + A2 108.27399 108.16966 108.06352 108.00875 107.88847 + A3 111.47463 111.22806 110.79793 110.37296 109.72768 + A4 106.47510 107.11158 107.75053 108.47682 109.03439 + A5 108.91776 109.40958 109.83299 110.22108 110.49594 + A6 104.62346 105.07562 105.53616 106.09614 106.59917 + A7 106.74926 106.71698 106.68255 106.68601 106.69008 + A8 107.95580 107.98517 108.04992 108.22207 108.40683 + A9 106.33430 106.38098 106.46276 106.63243 106.82152 + D1 54.32761 62.32766 70.32761 78.32774 86.32765 + D2 -57.98530 -51.06385 -44.15546 -37.43209 -30.51761 + D3 176.90593-174.93393-167.13826-159.38035-152.15865 + D4 64.59301 71.67457 78.37867 84.85982 90.99608 + D5 105.67223 105.67227 105.67223 105.67225 105.67221 + D6 -140.35720-140.30521-140.19712-139.91738-139.60757 + D7 -139.07740-138.03029-137.02182-135.92150-135.03039 + D8 -25.10684 -24.00777 -22.89117 -21.51113 -20.31017 + 836 837 838 839 840 + Eigenvalues -- -167.19866-167.19795-167.19704-167.19603-167.19504 + R1 1.41260 1.41469 1.41873 1.42445 1.43126 + R2 1.01404 1.01358 1.01324 1.01306 1.01313 + R3 1.00947 1.01000 1.01069 1.01144 1.01220 + R4 1.43750 1.43702 1.43680 1.43714 1.43802 + R5 1.01159 1.01059 1.00984 1.00946 1.00948 + R6 1.01235 1.01205 1.01181 1.01169 1.01169 + R7 1.01234 1.01223 1.01215 1.01213 1.01216 + A1 112.95632 112.60465 111.97118 111.10147 110.02239 + A2 107.67758 107.38171 107.00543 106.58655 106.17123 + A3 108.99507 108.19281 107.35620 106.56463 105.86911 + A4 109.46077 109.70814 109.73689 109.54910 109.19068 + A5 110.58005 110.46660 110.06513 109.32879 108.28789 + A6 107.04405 107.37662 107.49859 107.35682 106.97451 + A7 106.69591 106.70794 106.69870 106.63834 106.53618 + A8 108.60807 108.82680 108.98312 109.02857 108.95851 + A9 107.00990 107.20939 107.34123 107.35814 107.26881 + D1 94.32765 102.32767 110.32765 118.32763 126.32763 + D2 -23.36526 -15.85606 -7.78055 0.93870 10.18581 + D3 -145.27475-138.67882-132.30025-125.96351-119.54957 + D4 97.03234 103.13745 109.59155 116.64755 124.30861 + D5 105.67223 105.67224 105.67222 105.67219 105.67216 + D6 -139.28811-138.94214-138.71556-138.70496-138.89741 + D7 -134.44233-134.24333-134.63824-135.70937-137.35095 + D8 -19.40266 -18.85771 -19.02602 -20.08652 -21.92052 + 841 842 843 844 845 + Eigenvalues -- -167.19421-167.19361-167.19327-167.19316-167.19324 + R1 1.43832 1.44488 1.45052 1.45505 1.45874 + R2 1.01351 1.01418 1.01506 1.01595 1.01673 + R3 1.01293 1.01362 1.01422 1.01471 1.01498 + R4 1.43885 1.43941 1.43931 1.43895 1.43769 + R5 1.00987 1.01053 1.01129 1.01205 1.01259 + R6 1.01175 1.01185 1.01190 1.01196 1.01188 + R7 1.01213 1.01205 1.01183 1.01158 1.01113 + A1 108.81213 107.56465 106.40112 105.40888 104.67579 + A2 105.79840 105.48055 105.20383 104.98168 104.74699 + A3 105.29970 104.84634 104.50956 104.29509 104.19349 + A4 108.75161 108.29393 107.85724 107.44829 107.07634 + A5 107.09849 105.90191 104.85606 103.98676 103.41941 + A6 106.47652 105.97873 105.58184 105.29764 105.15985 + A7 106.45263 106.39314 106.38905 106.39333 106.49995 + A8 108.86435 108.77254 108.76938 108.79176 108.99632 + A9 107.17275 107.09123 107.10659 107.14089 107.37370 + D1 134.32765 142.32766 150.32767 158.32767 166.32766 + D2 19.63182 29.02072 38.15323 47.02487 55.56209 + D3 -112.96091-106.16972 -99.14633 -91.86304 -84.34065 + D4 132.34326 140.52334 148.67923 156.83416 164.89378 + D5 105.67217 105.67219 105.67221 105.67222 105.67221 + D6 -139.09881-139.26878-139.25455-139.20166-138.77531 + D7 -139.22774-141.07186-142.64380-143.92410-144.76960 + D8 -23.99872 -26.01283 -27.57056 -28.79797 -29.21712 + 846 847 848 849 850 + Eigenvalues -- -167.19347-167.19382-167.19428-167.19490-167.19575 + R1 1.46133 1.46313 1.46407 1.46325 1.46105 + R2 1.01712 1.01723 1.01675 1.01586 1.01454 + R3 1.01507 1.01486 1.01428 1.01351 1.01256 + R4 1.43700 1.43590 1.43527 1.43484 1.43504 + R5 1.01305 1.01328 1.01333 1.01321 1.01311 + R6 1.01195 1.01190 1.01197 1.01199 1.01220 + R7 1.01082 1.01042 1.01012 1.00990 1.00986 + A1 104.19241 103.96020 104.03208 104.29459 104.88995 + A2 104.64721 104.57549 104.66179 104.97066 105.47587 + A3 104.29606 104.52131 105.08976 105.91818 107.13454 + A4 106.75979 106.53445 106.41654 106.48756 106.66362 + A5 103.00522 102.79212 102.76603 102.85744 103.05609 + A6 105.05022 104.99956 104.93931 104.84011 104.73842 + A7 106.52912 106.63656 106.70617 106.82906 106.87858 + A8 109.08876 109.30200 109.43375 109.58048 109.56015 + A9 107.46928 107.70803 107.85908 108.05076 108.04517 + D1 174.32768-177.67236-169.67240-161.67236-153.67236 + D2 63.97001 72.19159 80.30941 88.35744 96.32774 + D3 -76.44239 -68.30628 -59.62733 -50.50437 -40.72161 + D4 173.19994-178.44234-169.64552-160.47457-150.72151 + D5 105.67220 105.67223 105.67221 105.67225 105.67226 + D6 -138.60267-138.15910-137.87708-137.50820-137.49804 + D7 -145.40174-145.74616-145.84428-145.75561-145.50929 + D8 -29.67662 -29.57749 -29.39356 -28.93606 -28.67958 + 851 852 853 854 855 + Eigenvalues -- -167.19689-167.19833-167.19999-167.20170-167.20327 + R1 1.45575 1.44827 1.43912 1.43030 1.42285 + R2 1.01284 1.01136 1.01006 1.00938 1.00929 + R3 1.01180 1.01146 1.01159 1.01225 1.01330 + R4 1.43582 1.43708 1.43907 1.44097 1.44246 + R5 1.01284 1.01262 1.01236 1.01203 1.01160 + R6 1.01240 1.01273 1.01307 1.01334 1.01351 + R7 1.01002 1.01041 1.01094 1.01149 1.01200 + A1 105.63414 106.49407 107.32634 107.89209 108.19463 + A2 106.27001 107.11237 107.98096 108.68613 109.14455 + A3 108.58407 109.89128 110.84586 111.11663 110.81303 + A4 107.04558 107.55028 108.14719 108.82025 109.48883 + A5 103.39436 103.80103 104.27076 104.71577 105.10970 + A6 104.57294 104.50888 104.49790 104.67245 105.01936 + A7 106.99257 107.06995 107.10996 107.12311 107.11086 + A8 109.49310 109.29166 109.01375 108.76530 108.59901 + A9 108.01568 107.81234 107.49894 107.18404 106.92972 + D1 -145.67235-137.67236-129.67235-121.67214-113.67220 + D2 104.23480 111.94670 119.52168 126.84710 133.97600 + D3 -30.43176 -20.12786 -10.12375 -1.08618 6.99285 + D4 -140.52460-130.50880-120.92971-112.56693-105.35895 + D5 105.67227 105.67226 105.67229 105.67237 105.67233 + D6 -137.50494-137.80730-138.29749-138.78568-139.17256 + D7 -145.05538-144.43366-143.67566-142.81803-141.91682 + D8 -28.23259 -27.91321 -27.64544 -27.27608 -26.76171 + 856 857 858 859 860 + Eigenvalues -- -167.20456-167.20547-167.20591-167.20585-167.20528 + R1 1.41690 1.41276 1.41029 1.40948 1.41013 + R2 1.00950 1.00995 1.01051 1.01112 1.01172 + R3 1.01452 1.01586 1.01728 1.01872 1.02010 + R4 1.44395 1.44490 1.44536 1.44534 1.44483 + R5 1.01117 1.01073 1.01032 1.00996 1.00966 + R6 1.01354 1.01348 1.01333 1.01311 1.01284 + R7 1.01238 1.01265 1.01280 1.01284 1.01277 + A1 108.26864 108.15863 107.91300 107.56141 107.13709 + A2 109.45864 109.61443 109.64552 109.57275 109.44456 + A3 110.10559 109.17083 108.09350 106.94186 105.77616 + A4 110.09496 110.61364 111.02375 111.31998 111.51965 + A5 105.43450 105.71781 105.95756 106.16508 106.35739 + A6 105.43676 105.96663 106.55184 107.15990 107.76442 + A7 107.05104 106.96817 106.86901 106.76604 106.67247 + A8 108.52892 108.54111 108.64649 108.82518 109.07137 + A9 106.76169 106.66709 106.66442 106.73876 106.88912 + D1 -105.67216 -97.67214 -89.67218 -81.67230 -73.67238 + D2 141.05930 148.04973 155.02953 162.03982 169.09959 + D3 14.36467 21.25975 27.84112 34.23481 40.56870 + D4 -98.90387 -93.01838 -87.45717 -82.05307 -76.65933 + D5 105.67230 105.67231 105.67229 105.67223 105.67222 + D6 -139.43396-139.58040-139.58252-139.46139-139.21365 + D7 -141.06061-140.20667-139.39909-138.65086-137.95459 + D8 -26.16688 -25.45938 -24.65390 -23.78448 -22.84046 + 861 862 863 864 865 + Eigenvalues -- -167.20422-167.20272-167.20086-167.19876-167.19655 + R1 1.41216 1.41553 1.42012 1.42583 1.43252 + R2 1.01229 1.01284 1.01338 1.01398 1.01466 + R3 1.02139 1.02252 1.02337 1.02387 1.02388 + R4 1.44389 1.44251 1.44075 1.43880 1.43689 + R5 1.00942 1.00923 1.00911 1.00906 1.00911 + R6 1.01252 1.01215 1.01175 1.01137 1.01105 + R7 1.01261 1.01236 1.01203 1.01168 1.01134 + A1 106.66686 106.17153 105.66836 105.17265 104.70165 + A2 109.28782 109.10405 108.91946 108.74438 108.58763 + A3 104.64675 103.58963 102.66213 101.92259 101.44308 + A4 111.64038 111.69206 111.67876 111.58575 111.37785 + A5 106.54781 106.74646 106.95492 107.15837 107.33570 + A6 108.33900 108.85331 109.27117 109.53880 109.59059 + A7 106.59815 106.56114 106.56929 106.61983 106.69915 + A8 109.38092 109.74867 110.15151 110.54975 110.88249 + A9 107.11359 107.41060 107.75869 108.11845 108.43261 + D1 -65.67238 -57.67235 -49.67236 -41.67238 -33.67234 + D2 176.22817-176.54541-169.17677-161.57842-153.63239 + D3 46.93504 53.38767 60.00985 66.87352 74.06378 + D4 -71.16441 -65.48540 -59.49456 -53.03252 -45.89627 + D5 105.67222 105.67225 105.67223 105.67221 105.67225 + D6 -138.83703-138.32364-137.70228-137.03798-136.43797 + D7 -137.30678-136.71402-136.20074-135.83453-135.71002 + D8 -21.81603 -20.70991 -19.57526 -18.54473 -17.82023 + 866 867 868 869 870 + Eigenvalues -- -167.19440-167.19250-167.19106-167.19025-167.19021 + R1 1.43986 1.44736 1.45434 1.45880 1.46075 + R2 1.01541 1.01628 1.01698 1.01732 1.01747 + R3 1.02328 1.02210 1.02029 1.01799 1.01575 + R4 1.43542 1.43469 1.43478 1.43556 1.43654 + R5 1.00933 1.00984 1.01061 1.01175 1.01315 + R6 1.01087 1.01087 1.01103 1.01145 1.01184 + R7 1.01109 1.01094 1.01089 1.01096 1.01102 + A1 104.30167 104.11028 104.07516 104.43595 105.01528 + A2 108.47832 108.35356 108.32436 108.42636 108.53589 + A3 101.31505 101.61837 102.46554 104.04219 105.95767 + A4 111.01929 110.43760 109.64793 108.73171 107.70217 + A5 107.44718 107.50466 107.44316 107.28711 107.10337 + A6 109.35367 108.83636 107.94324 106.84707 105.66819 + A7 106.77527 106.81393 106.82291 106.79533 106.78027 + A8 111.06669 111.04345 110.81727 110.30858 109.77672 + A9 108.61899 108.62328 108.45423 108.03948 107.63128 + D1 -25.67236 -17.67239 -9.67236 -1.67235 6.32767 + D2 -145.20417-136.28028-126.74177-116.88882-106.92710 + D3 81.70572 89.91627 98.83684 108.80590 119.29194 + D4 -37.82609 -28.69162 -18.23258 -6.41057 6.03717 + D5 105.67223 105.67234 105.67223 105.67242 105.67225 + D6 -136.06826-136.05258-136.37434-137.15884-137.92912 + D7 -135.94213-136.53493-137.57265-138.82608-140.11317 + D8 -17.68262 -18.25985 -19.61921 -21.65734 -23.71454 + 871 872 873 874 875 + Eigenvalues -- -167.19092-167.19216-167.19368-167.19522-167.19513 + R1 1.45792 1.45269 1.44560 1.43865 1.44034 + R2 1.01734 1.01723 1.01715 1.01708 1.01684 + R3 1.01379 1.01249 1.01156 1.01090 1.01134 + R4 1.43706 1.43733 1.43728 1.43747 1.42969 + R5 1.01466 1.01593 1.01685 1.01732 1.01630 + R6 1.01228 1.01257 1.01284 1.01302 1.01141 + R7 1.01112 1.01125 1.01146 1.01171 1.01059 + A1 105.92074 106.92924 107.98638 109.04372 109.07516 + A2 108.70036 108.78019 108.75540 108.65207 108.52391 + A3 108.05896 109.78451 110.95194 111.54955 111.21163 + A4 106.84471 106.19226 105.86650 105.80927 106.47921 + A5 107.05496 107.22351 107.54649 107.96411 108.25851 + A6 104.79840 104.26608 104.06397 104.06828 105.25027 + A7 106.80701 106.82488 106.85079 106.81837 107.61434 + A8 109.21568 108.77505 108.41827 108.15785 109.71412 + A9 107.21200 106.90767 106.65302 106.46276 107.63015 + D1 14.32765 22.32766 30.32767 38.32784 38.32773 + D2 -97.51312 -88.69087 -80.45519 -72.61185 -74.40551 + D3 130.23266 140.83130 150.81056 160.10573 159.63417 + D4 18.39189 29.81277 40.02770 49.16604 46.90093 + D5 105.67224 105.67225 105.67227 105.67234 113.67219 + D6 -138.69331-139.25884-139.71631-140.07851-129.49923 + D7 -140.94098-141.25024-141.10490-140.66115-131.53728 + D8 -25.30653 -26.18134 -26.49348 -26.41201 -14.70869 + 876 877 878 879 880 + Eigenvalues -- -167.19372-167.19238-167.19137-167.19093-167.19122 + R1 1.44768 1.45430 1.45933 1.46091 1.45909 + R2 1.01684 1.01689 1.01701 1.01720 1.01715 + R3 1.01199 1.01295 1.01432 1.01630 1.01854 + R4 1.42946 1.42875 1.42762 1.42559 1.42344 + R5 1.01602 1.01507 1.01379 1.01230 1.01095 + R6 1.01122 1.01088 1.01049 1.00998 1.00947 + R7 1.01043 1.01029 1.01016 1.01010 1.01003 + A1 107.99971 106.91004 105.81629 104.88803 104.13449 + A2 108.63980 108.64570 108.60159 108.50873 108.38675 + A3 110.62288 109.52756 107.81243 105.83062 103.92922 + A4 106.48777 106.85534 107.52065 108.49857 109.52914 + A5 107.79916 107.50264 107.41996 107.57748 107.79369 + A6 105.26076 105.53078 106.21754 107.31378 108.54640 + A7 107.60470 107.67319 107.70964 107.83719 107.99037 + A8 109.94094 110.41196 110.96834 111.69612 112.40824 + A9 107.80035 108.15616 108.59541 109.18254 109.77926 + D1 30.32763 22.32766 14.32765 6.32770 -1.67238 + D2 -82.21210 -90.55833 -99.62636-109.46875-119.59501 + D3 150.35665 140.44643 129.84638 119.07491 108.52765 + D4 37.81691 27.56044 15.89236 3.27846 -9.39498 + D5 113.67224 113.67226 113.67225 113.67230 113.67222 + D6 -129.17929-128.45394-127.58604-126.35978-125.07916 + D7 -132.04781-132.10054-131.57081-130.36045-128.87595 + D8 -14.89933 -14.22674 -12.82911 -10.39253 -7.62733 + 881 882 883 884 885 + Eigenvalues -- -167.19225-167.19384-167.19580-167.19791-167.20002 + R1 1.45337 1.44649 1.43855 1.43120 1.42414 + R2 1.01684 1.01622 1.01542 1.01458 1.01377 + R3 1.02082 1.02249 1.02365 1.02404 1.02397 + R4 1.42134 1.41980 1.42026 1.42226 1.42474 + R5 1.00983 1.00911 1.00864 1.00834 1.00823 + R6 1.00903 1.00866 1.00868 1.00894 1.00927 + R7 1.01002 1.00999 1.01007 1.01026 1.01051 + A1 103.81075 103.75481 104.01285 104.44476 104.89595 + A2 108.37498 108.45236 108.57662 108.80326 108.96766 + A3 102.54134 101.82048 101.53542 101.73378 102.19408 + A4 110.57430 111.43328 112.02342 112.41521 112.64588 + A5 108.05184 108.14977 108.15978 108.08741 107.84461 + A6 109.81948 110.74928 111.31515 111.50144 111.38303 + A7 108.14980 108.36420 108.34190 108.17830 108.06929 + A8 113.01070 113.52155 113.54768 113.26826 112.92012 + A9 110.28442 110.72207 110.75549 110.48177 110.15068 + D1 -9.67236 -17.67214 -25.67234 -33.67227 -41.67236 + D2 -129.88730-139.62465-148.72043-157.16361-164.99356 + D3 98.82597 90.02603 81.86400 74.35982 67.14441 + D4 -21.38896 -31.92647 -41.18408 -49.13152 -56.17680 + D5 113.67224 113.67243 113.67225 113.67227 113.67224 + D6 -123.94370-122.88531-122.84105-123.50119-124.22944 + D7 -127.17679-125.89130-125.08142-124.76346-124.99969 + D8 -4.79273 -2.44904 -1.59472 -1.93692 -2.90137 + 886 887 888 889 890 + Eigenvalues -- -167.20199-167.20369-167.20504-167.20596-167.20642 + R1 1.41848 1.41404 1.41175 1.41017 1.40989 + R2 1.01305 1.01244 1.01200 1.01151 1.01100 + R3 1.02330 1.02223 1.02087 1.01947 1.01806 + R4 1.42757 1.43045 1.43275 1.43463 1.43593 + R5 1.00826 1.00840 1.00864 1.00893 1.00926 + R6 1.00976 1.01031 1.01080 1.01125 1.01162 + R7 1.01078 1.01108 1.01131 1.01148 1.01155 + A1 105.49646 106.09051 106.59974 107.06707 107.48081 + A2 109.22083 109.44710 109.57476 109.67006 109.72623 + A3 102.97594 103.89882 104.85339 105.88377 106.94118 + A4 112.71576 112.67899 112.53410 112.33213 112.07002 + A5 107.65083 107.41562 107.13373 106.85233 106.57939 + A6 111.05245 110.54648 109.88738 109.19562 108.49675 + A7 107.91609 107.77610 107.71013 107.67682 107.68795 + A8 112.38206 111.79409 111.26336 110.78724 110.40787 + A9 109.67767 109.16323 108.72681 108.34066 108.05322 + D1 -49.67234 -57.67239 -65.67232 -73.67237 -81.67239 + D2 -172.48377-179.65981 173.44342 166.60265 159.77954 + D3 60.41382 53.85681 47.27635 40.77021 34.27006 + D4 -62.39761 -68.13061 -73.60791 -78.95477 -84.27802 + D5 113.67225 113.67221 113.67227 113.67225 113.67223 + D6 -125.27292-126.36426-127.25516-128.01823-128.57144 + D7 -125.43979-126.12623-127.03480-127.97625-128.92044 + D8 -4.38496 -6.16270 -7.96223 -9.66673 -11.16411 + 891 892 893 894 895 + Eigenvalues -- -167.20641-167.20593-167.20503-167.20381-167.20236 + R1 1.41119 1.41428 1.41897 1.42551 1.43348 + R2 1.01051 1.01013 1.00983 1.00982 1.01012 + R3 1.01665 1.01541 1.01414 1.01321 1.01244 + R4 1.43666 1.43640 1.43584 1.43440 1.43250 + R5 1.00964 1.01001 1.01047 1.01082 1.01118 + R6 1.01190 1.01204 1.01210 1.01197 1.01169 + R7 1.01152 1.01137 1.01110 1.01069 1.01017 + A1 107.80170 107.98194 108.03276 107.87956 107.52095 + A2 109.69337 109.51605 109.19886 108.69500 108.01452 + A3 107.96600 108.88811 109.67957 110.18033 110.33051 + A4 111.71195 111.26642 110.69064 110.06153 109.36147 + A5 106.28398 106.01790 105.65177 105.32577 104.92617 + A6 107.79766 107.16822 106.59076 106.16227 105.87258 + A7 107.71983 107.80252 107.85403 107.91187 107.96260 + A8 110.12303 109.99362 109.93451 110.05870 110.31859 + A9 107.85809 107.83250 107.86051 108.06926 108.40445 + D1 -89.67237 -97.67227-105.67237-113.67225-121.67226 + D2 153.00086 146.14235 139.31662 132.28951 125.14352 + D3 27.65136 20.76069 13.56144 5.78900 -2.60835 + D4 -89.67541 -95.42470-101.44956-108.24924-115.79257 + D5 113.67224 113.67229 113.67225 113.67231 113.67232 + D6 -128.94464-128.99867-128.96804-128.61535-128.03559 + D7 -129.91676-130.85041-131.90639-132.82489-133.76131 + D8 -12.53365 -13.52138 -14.54668 -15.11255 -15.46922 + 896 897 898 899 900 + Eigenvalues -- -167.20082-167.19934-167.19806-167.19701-167.19619 + R1 1.44224 1.45063 1.45747 1.46196 1.46418 + R2 1.01087 1.01197 1.01338 1.01482 1.01606 + R3 1.01197 1.01179 1.01206 1.01265 1.01334 + R4 1.43024 1.42800 1.42581 1.42403 1.42304 + R5 1.01149 1.01178 1.01202 1.01222 1.01237 + R6 1.01126 1.01074 1.01020 1.00971 1.00939 + R7 1.00957 1.00897 1.00847 1.00812 1.00797 + A1 106.95803 106.27829 105.55763 104.93291 104.48973 + A2 107.19666 106.33700 105.56234 104.94412 104.56137 + A3 110.02545 109.31824 108.23370 107.10102 106.11884 + A4 108.67959 108.05273 107.56898 107.23937 107.06267 + A5 104.52256 104.10630 103.77644 103.55261 103.42257 + A6 105.75246 105.75614 105.90950 106.11457 106.31462 + A7 108.00238 108.03703 108.07627 108.13290 108.13752 + A8 110.69434 111.12426 111.55475 111.91036 112.09389 + A9 108.84264 109.31593 109.77104 110.13828 110.32020 + D1 -129.67228-137.67238-145.67237-153.67241-161.67242 + D2 117.77008 110.21728 102.38492 94.38127 86.28192 + D3 -11.69448 -21.26663 -31.17259 -40.95597 -50.36346 + D4 -124.25212-133.37696-143.11530-152.90229-162.40912 + D5 113.67232 113.67225 113.67226 113.67224 113.67223 + D6 -127.26440-126.41084-125.56336-124.84774-124.50070 + D7 -134.58744-135.33130-135.84143-136.14315-136.27757 + D8 -15.52416 -15.41439 -15.07705 -14.66312 -14.45051 + 901 902 903 904 905 + Eigenvalues -- -167.19556-167.19505-167.19464-167.19435-167.19420 + R1 1.46442 1.46408 1.46222 1.45956 1.45571 + R2 1.01693 1.01732 1.01724 1.01683 1.01610 + R3 1.01398 1.01442 1.01467 1.01461 1.01436 + R4 1.42245 1.42268 1.42300 1.42320 1.42363 + R5 1.01244 1.01237 1.01208 1.01163 1.01099 + R6 1.00910 1.00903 1.00897 1.00891 1.00895 + R7 1.00793 1.00812 1.00836 1.00858 1.00889 + A1 104.25913 104.16733 104.36734 104.84302 105.59279 + A2 104.40687 104.38840 104.49327 104.69819 104.94509 + A3 105.42253 104.89351 104.60033 104.51800 104.57337 + A4 107.08845 107.16669 107.43697 107.80884 108.22881 + A5 103.42008 103.48928 103.73415 104.18767 104.87452 + A6 106.49753 106.60140 106.75209 106.94588 107.18208 + A7 108.16969 108.09088 108.04446 108.03302 107.97659 + A8 112.20924 112.14836 112.08070 112.04314 111.93592 + A9 110.44032 110.35932 110.28056 110.23115 110.10228 + D1 -169.67235-177.67212 174.32773 166.32770 158.32771 + D2 78.06943 69.89383 61.51181 52.93814 44.16840 + D3 -59.27178 -67.89093 -76.10103 -83.93987 -91.49844 + D4 -171.53000 179.67503 171.08305 162.67057 154.34225 + D5 113.67226 113.67241 113.67233 113.67224 113.67218 + D6 -124.25400-124.44854-124.62186-124.71525-124.98149 + D7 -136.18983-136.03227-135.56949-134.79709-133.70105 + D8 -14.11610 -14.15322 -13.86368 -13.18459 -12.35471 + 906 907 908 909 910 + Eigenvalues -- -167.19426-167.19456-167.19513-167.19593-167.19686 + R1 1.45078 1.44464 1.43741 1.42975 1.42248 + R2 1.01521 1.01437 1.01373 1.01337 1.01328 + R3 1.01394 1.01341 1.01278 1.01208 1.01130 + R4 1.42344 1.42273 1.42148 1.42031 1.42007 + R5 1.01023 1.00946 1.00884 1.00851 1.00856 + R6 1.00892 1.00888 1.00882 1.00884 1.00903 + R7 1.00913 1.00932 1.00943 1.00953 1.00967 + A1 106.57035 107.73238 108.96999 110.16521 111.24927 + A2 105.23369 105.56281 105.94878 106.38217 106.86898 + A3 104.75921 105.06201 105.49966 106.07180 106.80154 + A4 108.73587 109.28844 109.87990 110.43321 110.84096 + A5 105.80682 106.96372 108.24229 109.46725 110.43659 + A6 107.56489 108.08670 108.69495 109.24938 109.56106 + A7 107.99639 108.05769 108.17381 108.28840 108.32533 + A8 111.93303 111.97758 112.07275 112.11773 112.00718 + A9 110.07273 110.08738 110.16186 110.19573 110.09110 + D1 150.32772 142.32771 134.32769 126.32768 118.32777 + D2 35.03658 25.54328 15.76885 6.00705 -3.28432 + D3 -98.78652-105.81688-112.58544-119.13035-125.44038 + D4 145.92235 137.39869 128.85572 120.54901 112.94754 + D5 113.67229 113.67219 113.67227 113.67231 113.67244 + D6 -125.00676-124.91957-124.68783-124.53861-124.71523 + D7 -132.18136-130.25689-128.04827-125.87652-124.20292 + D8 -10.86042 -8.84865 -6.40837 -4.08743 -2.59058 + 911 912 913 914 915 + Eigenvalues -- -167.19778-167.19855-167.19911-167.19938-167.19935 + R1 1.41691 1.41344 1.41177 1.41204 1.41416 + R2 1.01349 1.01378 1.01421 1.01471 1.01526 + R3 1.01056 1.00989 1.00935 1.00907 1.00905 + R4 1.42085 1.42251 1.42432 1.42616 1.42780 + R5 1.00907 1.00989 1.01090 1.01207 1.01328 + R6 1.00939 1.00987 1.01032 1.01077 1.01118 + R7 1.00988 1.01012 1.01034 1.01056 1.01075 + A1 112.08251 112.66072 113.01602 113.09589 112.87653 + A2 107.28602 107.59895 107.85504 108.01524 108.05529 + A3 107.58878 108.36417 109.14743 109.82195 110.35875 + A4 111.00475 110.87412 110.55532 110.02984 109.35139 + A5 111.03425 111.25466 111.23383 111.01604 110.62117 + A6 109.55667 109.19407 108.69872 108.06287 107.39862 + A7 108.25843 108.13090 107.99313 107.84710 107.70029 + A8 111.73550 111.32557 110.92057 110.49922 110.09368 + A9 109.79860 109.40781 109.00203 108.57553 108.15309 + D1 110.32763 102.32762 94.32762 86.32771 78.32766 + D2 -11.80056 -19.39971 -26.53829 -33.24964 -39.75693 + D3 -131.78179-138.29189-144.92581-151.91392-159.34886 + D4 106.09002 99.98079 94.20829 88.50874 82.56655 + D5 113.67220 113.67221 113.67226 113.67230 113.67225 + D6 -125.29712-126.11678-126.94353-127.79510-128.61840 + D7 -123.34369-123.40079-123.96542-124.96860-126.24673 + D8 -2.31302 -3.18978 -4.58120 -6.43600 -8.53739 + 916 917 918 919 920 + Eigenvalues -- -167.19903-167.19843-167.19756-167.19644-167.19513 + R1 1.41778 1.42232 1.42778 1.43408 1.44063 + R2 1.01588 1.01641 1.01672 1.01689 1.01691 + R3 1.00933 1.00982 1.01034 1.01080 1.01132 + R4 1.42888 1.42927 1.42968 1.42974 1.42964 + R5 1.01444 1.01534 1.01610 1.01649 1.01648 + R6 1.01144 1.01156 1.01161 1.01156 1.01141 + R7 1.01086 1.01087 1.01083 1.01073 1.01058 + A1 112.40280 111.74727 110.92048 110.03201 109.06645 + A2 108.05976 108.10877 108.17066 108.30920 108.47320 + A3 110.75519 111.06994 111.29901 111.35397 111.23058 + A4 108.59750 107.88893 107.21181 106.71005 106.44734 + A5 110.15827 109.72681 109.18800 108.67266 108.20007 + A6 106.76352 106.23051 105.75017 105.42646 105.23753 + A7 107.61521 107.59484 107.57420 107.58299 107.60971 + A8 109.80734 109.65364 109.54938 109.57169 109.70573 + A9 107.84228 107.66609 107.53347 107.52099 107.61532 + D1 70.32762 62.32779 54.32767 46.32767 38.32766 + D2 -46.26830 -52.99736 -59.79477 -66.91428 -74.34885 + D3 -167.15308-175.14668 176.65454 168.25814 159.62109 + D4 76.25100 69.52817 62.53210 55.01620 46.94457 + D5 113.67223 113.67230 113.67227 113.67227 113.67226 + D6 -129.19567-129.49975-129.72457-129.72262-129.52391 + D7 -127.57072-128.72305-129.91288-130.88494-131.62291 + D8 -10.43862 -11.89510 -13.30972 -14.27983 -14.81909 + 921 922 923 924 925 + Eigenvalues -- -167.19517-167.19645-167.19760-167.19855-167.19927 + R1 1.44199 1.43511 1.42904 1.42323 1.41795 + R2 1.01674 1.01670 1.01678 1.01646 1.01588 + R3 1.01172 1.01123 1.01061 1.00996 1.00934 + R4 1.42078 1.42092 1.42039 1.41962 1.41841 + R5 1.01586 1.01592 1.01563 1.01500 1.01408 + R6 1.00996 1.00999 1.01003 1.00998 1.00982 + R7 1.01031 1.01026 1.01020 1.01015 1.01005 + A1 109.16302 110.10577 110.96707 111.78668 112.46800 + A2 108.30658 108.25354 108.08098 108.05762 108.18152 + A3 110.81489 111.02604 110.97039 110.86327 110.70326 + A4 107.22101 107.46695 107.96074 108.66326 109.44777 + A5 108.52760 108.94673 109.45188 109.96358 110.51277 + A6 106.43392 106.60429 106.92776 107.39282 108.00423 + A7 108.40383 108.39123 108.41381 108.47345 108.57521 + A8 111.22770 111.12901 111.15151 111.30414 111.54816 + A9 108.74421 108.70905 108.76144 108.94015 109.21915 + D1 38.32774 46.32781 54.32763 62.32764 70.32783 + D2 -76.27050 -68.80730 -61.71856 -54.95483 -48.49387 + D3 159.07307 167.86522 176.21705-175.41528-167.09088 + D4 44.47484 52.73011 60.17086 67.30226 74.08741 + D5 121.67241 121.67236 121.67226 121.67225 121.67235 + D6 -118.81869-118.92922-118.83718-118.48673-117.92523 + D7 -122.33412-121.64641-120.64410-119.41727-117.96257 + D8 -2.82522 -2.24799 -1.15353 0.42375 2.43986 + 926 927 928 929 930 + Eigenvalues -- -167.19973-167.19992-167.19981-167.19942-167.19878 + R1 1.41397 1.41151 1.41090 1.41235 1.41596 + R2 1.01529 1.01467 1.01412 1.01370 1.01338 + R3 1.00903 1.00899 1.00929 1.00988 1.01062 + R4 1.41688 1.41500 1.41272 1.41029 1.40816 + R5 1.01305 1.01195 1.01087 1.00991 1.00916 + R6 1.00954 1.00918 1.00872 1.00821 1.00770 + R7 1.00997 1.00985 1.00970 1.00956 1.00936 + A1 112.94037 113.13927 113.04544 112.68234 112.05823 + A2 108.20493 108.20124 108.10791 107.87868 107.54195 + A3 110.39076 109.92888 109.30699 108.57206 107.77488 + A4 110.22793 110.90829 111.43131 111.76717 111.84858 + A5 110.97556 111.35046 111.60127 111.67233 111.46962 + A6 108.64326 109.33069 110.00127 110.56781 110.93892 + A7 108.70651 108.85968 109.04886 109.25859 109.44285 + A8 111.87577 112.26658 112.71610 113.18787 113.63728 + A9 109.57418 109.97982 110.43645 110.90211 111.35440 + D1 78.32763 86.32765 94.32765 102.32763 110.32766 + D2 -42.07890 -35.66419 -29.08229 -22.12629 -14.52252 + D3 -159.16035-151.61882-144.53192-137.83547-131.40794 + D4 80.43312 86.38935 92.05814 97.71061 103.74189 + D5 121.67220 121.67225 121.67225 121.67222 121.67224 + D6 -117.18913-116.32011-115.30250-114.21724-113.15699 + D7 -116.52863-115.16402-114.01196-113.25911-113.18351 + D8 4.61004 6.84361 9.01328 10.85143 11.98726 + 931 932 933 934 935 + Eigenvalues -- -167.19798-167.19716-167.19644-167.19593-167.19569 + R1 1.42165 1.42894 1.43686 1.44435 1.45075 + R2 1.01323 1.01330 1.01367 1.01433 1.01520 + R3 1.01141 1.01216 1.01282 1.01339 1.01387 + R4 1.40665 1.40606 1.40614 1.40641 1.40665 + R5 1.00869 1.00858 1.00884 1.00939 1.01011 + R6 1.00720 1.00679 1.00648 1.00622 1.00604 + R7 1.00913 1.00882 1.00848 1.00811 1.00775 + A1 111.20589 110.16628 109.00118 107.80980 106.69855 + A2 107.10256 106.62439 106.14726 105.71976 105.33573 + A3 106.98929 106.28866 105.72189 105.30884 105.03634 + A4 111.67978 111.26039 110.69848 110.09514 109.50977 + A5 110.92521 110.00834 108.84693 107.62231 106.48805 + A6 111.02668 110.80083 110.35416 109.83287 109.34383 + A7 109.59697 109.69214 109.73964 109.78537 109.83372 + A8 114.03200 114.33087 114.54192 114.70411 114.83094 + A9 111.77458 112.12505 112.40878 112.65774 112.86458 + D1 118.32763 126.32767 134.32767 142.32763 150.32764 + D2 -6.10138 3.15175 12.87066 22.64004 32.20542 + D3 -125.10197-118.74406-112.21580-105.43119 -98.38028 + D4 110.46902 118.08002 126.32719 134.88121 143.49749 + D5 121.67221 121.67225 121.67225 121.67218 121.67220 + D6 -112.17881-111.39726-110.80460-110.29401-109.86325 + D7 -113.95559-115.60668-117.76366-119.99166-122.00037 + D8 12.19338 11.32381 9.75950 8.04215 6.46418 + 936 937 938 939 940 + Eigenvalues -- -167.19569-167.19588-167.19620-167.19662-167.19712 + R1 1.45583 1.45963 1.46238 1.46401 1.46493 + R2 1.01608 1.01683 1.01728 1.01735 1.01701 + R3 1.01423 1.01447 1.01450 1.01440 1.01398 + R4 1.40678 1.40686 1.40725 1.40800 1.40914 + R5 1.01084 1.01147 1.01190 1.01215 1.01218 + R6 1.00592 1.00588 1.00598 1.00618 1.00656 + R7 1.00744 1.00720 1.00706 1.00702 1.00707 + A1 105.76375 105.05136 104.61121 104.37076 104.43143 + A2 104.98210 104.66138 104.36635 104.17283 104.02988 + A3 104.87658 104.82339 104.89537 105.10897 105.50633 + A4 108.97012 108.50135 108.09056 107.81466 107.60313 + A5 105.55370 104.84999 104.37513 104.07013 103.96355 + A6 108.95091 108.65197 108.41141 108.18382 107.99685 + A7 109.87528 109.91102 109.87539 109.80293 109.64648 + A8 114.92361 114.98968 114.95210 114.84173 114.59989 + A9 113.01928 113.12387 113.09445 112.96683 112.69661 + D1 158.32765 166.32765 174.32764-177.67238-169.67240 + D2 41.44667 50.37515 59.06775 67.59020 75.94012 + D3 -91.08084 -83.53941 -75.73508 -67.65990 -59.25551 + D4 152.03818 160.50810 169.00503 177.60269-173.64299 + D5 121.67221 121.67222 121.67222 121.67222 121.67222 + D6 -109.53568-109.30327-109.40752-109.74033-110.44516 + D7 -123.63064-124.86277-125.74542-126.34494-126.65822 + D8 5.16146 4.16174 3.17483 2.24251 1.22441 + 941 942 943 944 945 + Eigenvalues -- -167.19771-167.19844-167.19934-167.20044-167.20171 + R1 1.46436 1.46235 1.45840 1.45289 1.44478 + R2 1.01626 1.01523 1.01397 1.01277 1.01164 + R3 1.01360 1.01305 1.01262 1.01246 1.01237 + R4 1.41083 1.41308 1.41550 1.41821 1.42121 + R5 1.01209 1.01191 1.01162 1.01132 1.01103 + R6 1.00703 1.00763 1.00827 1.00900 1.00965 + R7 1.00726 1.00754 1.00797 1.00845 1.00906 + A1 104.58881 104.92310 105.45784 106.00136 106.63968 + A2 104.15309 104.42730 104.93105 105.65577 106.53573 + A3 106.08717 106.80297 107.70466 108.49944 109.18366 + A4 107.62174 107.77288 108.09719 108.60502 109.19331 + A5 103.92999 103.99188 104.17061 104.40624 104.72099 + A6 107.72782 107.48014 107.23333 107.09406 106.96805 + A7 109.48410 109.26501 109.11904 108.94232 108.82738 + A8 114.27883 113.82328 113.33141 112.75325 112.18508 + A9 112.31768 111.81423 111.26728 110.59329 109.99132 + D1 -161.67228-153.67238-145.67232-137.67239-129.67231 + D2 84.25150 92.43986 100.50059 108.33049 116.06234 + D3 -50.51515 -41.49488 -32.07604 -22.63743 -13.15386 + D4 -164.59136-155.38264-145.90313-136.63455-127.41921 + D5 121.67233 121.67224 121.67226 121.67224 121.67229 + D6 -111.35140-112.55111-113.74476-115.15323-116.38154 + D7 -126.81409-126.78846-126.54887-126.10730-125.52686 + D8 0.16218 -1.01181 -1.96588 -2.93277 -3.58069 + 946 947 948 949 950 + Eigenvalues -- -167.20307-167.20440-167.20557-167.20646-167.20699 + R1 1.43618 1.42808 1.42077 1.41543 1.41187 + R2 1.01088 1.01041 1.01024 1.01035 1.01059 + R3 1.01262 1.01315 1.01388 1.01494 1.01617 + R4 1.42345 1.42577 1.42714 1.42753 1.42736 + R5 1.01067 1.01036 1.00999 1.00958 1.00926 + R6 1.01018 1.01058 1.01076 1.01073 1.01059 + R7 1.00956 1.01012 1.01050 1.01077 1.01100 + A1 107.16981 107.57537 107.83330 107.88196 107.74420 + A2 107.46743 108.30474 109.05936 109.56211 109.84926 + A3 109.51477 109.49912 109.22896 108.65966 107.90018 + A4 109.90948 110.61309 111.31640 111.92574 112.41158 + A5 105.10537 105.48013 105.90143 106.29262 106.62082 + A6 107.09551 107.32445 107.76959 108.34014 108.99279 + A7 108.75930 108.65601 108.59673 108.56075 108.52845 + A8 111.74264 111.39031 111.24385 111.30078 111.48415 + A9 109.49015 109.06565 108.85890 108.84534 108.93746 + D1 -121.67218-113.67237-105.67215 -97.67216 -89.67220 + D2 123.39204 130.58701 137.46846 144.22655 150.95461 + D3 -4.04223 4.59461 12.82911 20.45489 27.62528 + D4 -118.97800-111.14602-104.03029 -97.64640 -91.74792 + D5 121.67232 121.67226 121.67232 121.67233 121.67231 + D6 -117.34349-118.16086-118.54468-118.54973-118.34450 + D7 -124.66425-123.74283-122.61279-121.45341-120.34755 + D8 -3.68007 -3.57595 -2.82978 -1.67547 -0.36436 + 951 952 953 954 955 + Eigenvalues -- -167.20710-167.20677-167.20598-167.20478-167.20321 + R1 1.41014 1.41008 1.41156 1.41442 1.41856 + R2 1.01097 1.01141 1.01190 1.01245 1.01307 + R3 1.01753 1.01894 1.02035 1.02165 1.02275 + R4 1.42641 1.42477 1.42256 1.41996 1.41716 + R5 1.00894 1.00868 1.00848 1.00835 1.00830 + R6 1.01031 1.00995 1.00951 1.00905 1.00859 + R7 1.01109 1.01112 1.01108 1.01102 1.01095 + A1 107.46358 107.05796 106.56204 106.00561 105.41602 + A2 109.95789 109.93864 109.81631 109.62815 109.40450 + A3 107.00983 106.06780 105.10514 104.17022 103.31922 + A4 112.78426 113.05557 113.23230 113.32586 113.33444 + A5 106.93287 107.21779 107.48586 107.73516 107.96270 + A6 109.70014 110.41646 111.10287 111.72038 112.22560 + A7 108.52507 108.55089 108.61389 108.71436 108.84206 + A8 111.79603 112.20720 112.69161 113.21436 113.73500 + A9 109.15949 109.47438 109.86087 110.28609 110.71283 + D1 -81.67226 -73.67236 -65.67236 -57.67241 -49.67236 + D2 157.65872 164.40278 171.23267 178.20040-174.62578 + D3 34.46408 41.11669 47.66511 54.20918 60.84533 + D4 -86.20494 -80.80816 -75.42985 -69.91801 -64.10809 + D5 121.67222 121.67222 121.67223 121.67220 121.67224 + D6 -117.87820-117.20793-116.36296-115.39850-114.39038 + D7 -119.25390-118.21596-117.25304-116.39951-115.70574 + D8 1.19568 2.90388 4.71176 6.52979 8.23164 + 956 957 958 959 960 + Eigenvalues -- -167.20134-167.19929-167.19717-167.19515-167.19342 + R1 1.42388 1.43029 1.43755 1.44523 1.45285 + R2 1.01379 1.01458 1.01538 1.01617 1.01669 + R3 1.02352 1.02383 1.02353 1.02256 1.02101 + R4 1.41451 1.41240 1.41120 1.41101 1.41176 + R5 1.00834 1.00848 1.00876 1.00921 1.00989 + R6 1.00819 1.00790 1.00776 1.00778 1.00793 + R7 1.01089 1.01086 1.01084 1.01078 1.01073 + A1 104.82780 104.28080 103.84400 103.65200 103.66963 + A2 109.15536 108.90616 108.68985 108.47278 108.34544 + A3 102.59373 102.06313 101.82335 101.95556 102.61344 + A4 113.23609 112.99945 112.59692 111.97047 111.14426 + A5 108.15636 108.30069 108.36572 108.37525 108.26092 + A6 112.55866 112.65606 112.45167 111.96849 111.08280 + A7 108.97392 109.07222 109.10955 109.06728 108.98092 + A8 114.19029 114.50951 114.63936 114.55126 114.27803 + A9 111.08486 111.33652 111.42498 111.34143 111.11302 + D1 -41.67237 -33.67234 -25.67236 -17.67241 -9.67237 + D2 -167.13482-159.20303-150.70443-141.66420-131.93160 + D3 67.64042 74.69634 82.15431 90.13972 98.83462 + D4 -57.82202 -50.83435 -42.87776 -33.85207 -23.42460 + D5 121.67223 121.67226 121.67224 121.67234 121.67223 + D6 -113.47368-112.82560-112.57961-112.79164-113.36667 + D7 -115.26408-115.17871-115.55869-116.37102-117.71928 + D8 9.59001 10.32344 10.18946 9.16499 7.24182 + 961 962 963 964 965 + Eigenvalues -- -167.19220-167.19168-167.19188-167.19268-167.19386 + R1 1.45830 1.46161 1.45995 1.45551 1.44889 + R2 1.01691 1.01689 1.01670 1.01662 1.01664 + R3 1.01884 1.01668 1.01472 1.01339 1.01237 + R4 1.41377 1.41599 1.41813 1.41958 1.42053 + R5 1.01084 1.01205 1.01339 1.01451 1.01542 + R6 1.00827 1.00860 1.00903 1.00937 1.00967 + R7 1.01055 1.01039 1.01025 1.01017 1.01014 + A1 104.13020 104.83083 105.86567 106.97966 108.10131 + A2 108.36431 108.40080 108.49743 108.51364 108.46670 + A3 103.92826 105.64121 107.51814 109.10228 110.18929 + A4 110.18307 109.08645 108.17657 107.52188 107.19458 + A5 108.07064 107.81475 107.71004 107.80375 108.06634 + A6 109.93931 108.61942 107.57297 106.86445 106.50400 + A7 108.82170 108.66754 108.54676 108.46071 108.41193 + A8 113.73434 113.13541 112.47040 111.92067 111.48434 + A9 110.68442 110.22111 109.71994 109.29367 108.95892 + D1 -1.67231 6.32765 14.32763 22.32763 30.32767 + D2 -121.81307-111.45128-101.67635 -92.56475 -84.11209 + D3 108.51595 118.78647 129.48191 139.91448 149.79742 + D4 -11.62480 1.00754 13.47793 25.02211 35.35766 + D5 121.67240 121.67224 121.67223 121.67223 121.67227 + D6 -114.44310-115.56947-116.73250-117.67582-118.39323 + D7 -119.32109-121.05703-122.23461-122.81247-122.84353 + D8 4.56340 1.70126 -0.63934 -2.16052 -2.90903 + 966 967 968 969 970 + Eigenvalues -- -167.19517-167.19523-167.19398-167.19292-167.19226 + R1 1.44200 1.44255 1.44937 1.45548 1.45974 + R2 1.01675 1.01654 1.01632 1.01628 1.01635 + R3 1.01171 1.01179 1.01252 1.01341 1.01475 + R4 1.42098 1.41410 1.41405 1.41368 1.41266 + R5 1.01590 1.01595 1.01557 1.01476 1.01367 + R6 1.00989 1.00885 1.00874 1.00857 1.00838 + R7 1.01019 1.01086 1.01092 1.01108 1.01135 + A1 109.16073 109.29205 108.27036 107.18514 106.05266 + A2 108.34755 108.22362 108.34211 108.39836 108.39416 + A3 110.79754 110.43553 109.88201 108.87192 107.35666 + A4 107.18225 107.66027 107.61994 107.91704 108.51767 + A5 108.46043 108.54948 108.11426 107.82874 107.71957 + A6 106.41707 107.36359 107.43312 107.74464 108.45035 + A7 108.37654 108.89896 108.85442 108.85001 108.87703 + A8 111.22535 112.23422 112.39461 112.70344 113.12950 + A9 108.75177 109.41015 109.50291 109.70868 109.99499 + D1 38.32773 38.32768 30.32766 22.32767 14.32766 + D2 -76.19801 -77.59705 -85.43389 -93.80515-102.89212 + D3 159.07532 158.63957 149.45566 139.69394 129.34058 + D4 44.54957 42.71484 33.69411 23.56113 12.12081 + D5 121.67231 129.67235 129.67226 129.67227 129.67226 + D6 -118.82821-109.03346-108.84280-108.38196-107.71120 + D7 -122.43829-113.62574-114.11822-114.14000-113.57663 + D8 -2.93881 7.66845 7.36672 7.80578 9.03991 + 971 972 973 974 975 + Eigenvalues -- -167.19222-167.19291-167.19426-167.19610-167.19820 + R1 1.46069 1.45779 1.45182 1.44432 1.43664 + R2 1.01658 1.01672 1.01666 1.01621 1.01560 + R3 1.01654 1.01865 1.02070 1.02229 1.02327 + R4 1.41138 1.40993 1.40887 1.40836 1.40886 + R5 1.01248 1.01140 1.01053 1.00992 1.00957 + R6 1.00819 1.00803 1.00790 1.00783 1.00786 + R7 1.01167 1.01200 1.01226 1.01240 1.01243 + A1 105.03246 104.23621 103.80454 103.68543 103.86622 + A2 108.33825 108.30775 108.34973 108.50955 108.68454 + A3 105.57902 103.92107 102.71095 102.08893 101.94116 + A4 109.37277 110.32478 111.23999 111.99047 112.56019 + A5 107.76705 107.93028 108.07285 108.17953 108.13919 + A6 109.43363 110.59463 111.64940 112.46525 112.90920 + A7 108.90787 108.96464 109.02166 109.07639 109.08523 + A8 113.59694 114.04349 114.40111 114.61564 114.67405 + A9 110.28856 110.57494 110.81029 110.98140 111.04354 + D1 6.32765 -1.67238 -9.67236 -17.67214 -25.67227 + D2 -112.55501-122.61037-132.57346-142.16965-151.10000 + D3 118.78384 108.53298 99.00338 90.31649 82.29384 + D4 -0.09883 -12.40502 -23.89771 -34.18103 -43.13389 + D5 129.67226 129.67223 129.67224 129.67243 129.67232 + D6 -106.98848-106.25692-105.64383-105.21487-105.08163 + D7 -112.48404-110.99384-109.50583-108.24822-107.53763 + D8 10.85522 13.07701 15.17810 16.86448 17.70841 + 976 977 978 979 980 + Eigenvalues -- -167.20034-167.20239-167.20420-167.20569-167.20679 + R1 1.42956 1.42322 1.41729 1.41385 1.41110 + R2 1.01477 1.01401 1.01315 1.01252 1.01194 + R3 1.02359 1.02330 1.02245 1.02134 1.01991 + R4 1.40984 1.41139 1.41322 1.41540 1.41746 + R5 1.00926 1.00908 1.00881 1.00890 1.00896 + R6 1.00797 1.00814 1.00842 1.00873 1.00908 + R7 1.01246 1.01234 1.01224 1.01212 1.01198 + A1 104.27020 104.80740 105.35383 106.00143 106.57456 + A2 108.95571 109.23993 109.56929 109.83318 110.04277 + A3 102.21638 102.75566 103.54393 104.37695 105.28619 + A4 113.01495 113.29893 113.52612 113.56566 113.52573 + A5 108.06900 107.93013 107.85878 107.64276 107.42660 + A6 113.10524 113.02232 112.83110 112.34293 111.78392 + A7 109.10003 109.07754 109.02259 108.97996 108.93270 + A8 114.59409 114.38605 114.07045 113.67411 113.24552 + A9 111.01515 110.88858 110.64549 110.38700 110.06769 + D1 -33.67216 -41.67233 -49.67235 -57.67232 -65.67236 + D2 -159.62091-167.60926-175.46729 177.30303 170.21151 + D3 74.88305 67.84860 61.14281 54.53929 47.99230 + D4 -51.06570 -58.08832 -64.65213 -70.48537 -76.12383 + D5 129.67241 129.67225 129.67225 129.67228 129.67225 + D6 -105.16713-105.50722-106.10032-106.75255-107.49809 + D7 -107.12474-107.15302-107.22164-107.86391-108.60993 + D8 18.03572 17.66751 17.00578 15.71126 14.21973 + 981 982 983 984 985 + Eigenvalues -- -167.20747-167.20770-167.20751-167.20692-167.20602 + R1 1.40974 1.41000 1.41200 1.41593 1.42185 + R2 1.01140 1.01096 1.01064 1.01046 1.01049 + R3 1.01843 1.01696 1.01560 1.01444 1.01354 + R4 1.41929 1.42074 1.42163 1.42183 1.42127 + R5 1.00908 1.00927 1.00953 1.00982 1.01014 + R6 1.00941 1.00970 1.00991 1.01001 1.00997 + R7 1.01186 1.01169 1.01149 1.01124 1.01094 + A1 107.08029 107.47692 107.73542 107.82396 107.71779 + A2 110.19090 110.21420 110.06090 109.69514 109.05726 + A3 106.21858 107.09723 107.87919 108.50506 108.90105 + A4 113.39721 113.16073 112.79766 112.30875 111.68700 + A5 107.19453 106.92094 106.60573 106.24863 105.85383 + A6 111.15033 110.46400 109.77796 109.13186 108.57523 + A7 108.90637 108.89734 108.91168 108.94156 108.98643 + A8 112.83410 112.47117 112.18795 112.01918 111.99386 + A9 109.76621 109.50536 109.31316 109.22050 109.25889 + D1 -73.67238 -81.67237 -89.67235 -97.67236-105.67239 + D2 163.27374 156.48302 149.77225 143.08026 136.33820 + D3 41.43504 34.71166 27.71092 20.30991 12.37150 + D4 -81.61884 -87.13295 -92.84448 -98.93746-105.61791 + D5 129.67223 129.67224 129.67226 129.67225 129.67224 + D6 -108.18176-108.75985-109.17700-109.38197-109.31966 + D7 -109.47982-110.49126-111.60482-112.78164-113.98145 + D8 12.66619 11.07665 9.54593 8.16414 7.02665 + 986 987 988 989 990 + Eigenvalues -- -167.20490-167.20369-167.20250-167.20142-167.20050 + R1 1.42946 1.43796 1.44625 1.45328 1.45860 + R2 1.01088 1.01147 1.01228 1.01329 1.01441 + R3 1.01303 1.01276 1.01268 1.01284 1.01309 + R4 1.41973 1.41771 1.41545 1.41277 1.41022 + R5 1.01044 1.01077 1.01114 1.01153 1.01189 + R6 1.00975 1.00933 1.00880 1.00815 1.00749 + R7 1.01059 1.01015 1.00970 1.00924 1.00881 + A1 107.41421 106.95863 106.42889 105.90086 105.39433 + A2 108.16378 107.12322 106.08913 105.17684 104.53222 + A3 109.00192 108.83657 108.45753 107.90699 107.24463 + A4 110.99212 110.22409 109.45615 108.79131 108.27060 + A5 105.49862 105.10297 104.72666 104.45072 104.21633 + A6 108.18400 107.94814 107.84340 107.91659 108.07064 + A7 109.05421 109.12518 109.19937 109.32327 109.46188 + A8 112.16275 112.49073 112.92221 113.45799 113.98578 + A9 109.48225 109.86892 110.36580 110.98208 111.59601 + D1 -113.67221-121.67227-129.67236-137.67243-145.67240 + D2 129.37420 122.25091 114.93223 107.28738 99.45400 + D3 3.84664 -5.11119 -14.29480 -23.55966 -32.77890 + D4 -113.10694-121.18801-129.69021-138.59985-147.65250 + D5 129.67231 129.67230 129.67226 129.67223 129.67224 + D6 -108.88238-108.12545-107.14176-105.86992-104.56117 + D7 -115.03177-116.04674-116.94065-117.55725-118.00879 + D8 6.41354 6.15550 6.24532 6.90060 7.75780 + 991 992 993 994 995 + Eigenvalues -- -167.19974-167.19912-167.19859-167.19812-167.19770 + R1 1.46180 1.46346 1.46356 1.46269 1.46089 + R2 1.01545 1.01636 1.01697 1.01722 1.01707 + R3 1.01347 1.01385 1.01426 1.01449 1.01455 + R4 1.40781 1.40606 1.40441 1.40352 1.40263 + R5 1.01228 1.01252 1.01275 1.01277 1.01261 + R6 1.00686 1.00637 1.00591 1.00565 1.00542 + R7 1.00849 1.00823 1.00809 1.00805 1.00805 + A1 105.01108 104.67256 104.55629 104.57076 104.76275 + A2 104.08016 103.96566 103.94580 104.12725 104.41387 + A3 106.61287 106.03207 105.58539 105.31236 105.16053 + A4 107.88236 107.72044 107.68362 107.81557 108.10878 + A5 104.09789 103.98475 104.02469 104.13730 104.38939 + A6 108.29580 108.49073 108.73829 108.92470 109.13133 + A7 109.64351 109.77736 109.97381 110.05732 110.18161 + A8 114.47048 114.82666 115.15359 115.31729 115.47890 + A9 112.18312 112.61448 113.05189 113.26656 113.46903 + D1 -153.67236-161.67242-169.67231-177.67229 174.32770 + D2 91.42144 83.32259 75.03922 66.71761 58.23140 + D3 -41.80676 -50.61541 -59.15465 -67.38123 -75.37025 + D4 -156.71296-165.62039-174.44312 177.00867 168.53345 + D5 129.67226 129.67223 129.67232 129.67232 129.67220 + D6 -103.24921-102.26001-101.20815-100.69135-100.14946 + D7 -118.22603-118.34249-118.19519-117.90778-117.36166 + D8 8.85250 9.72526 10.92435 11.72855 12.81668 + 996 997 998 999 1000 + Eigenvalues -- -167.19735-167.19712-167.19705-167.19721-167.19761 + R1 1.45857 1.45460 1.44973 1.44353 1.43615 + R2 1.01665 1.01578 1.01492 1.01399 1.01331 + R3 1.01443 1.01421 1.01378 1.01331 1.01271 + R4 1.40259 1.40238 1.40245 1.40276 1.40299 + R5 1.01223 1.01162 1.01097 1.01020 1.00970 + R6 1.00541 1.00546 1.00564 1.00593 1.00629 + R7 1.00818 1.00841 1.00870 1.00911 1.00955 + A1 105.21838 105.86536 106.78721 107.83895 108.99868 + A2 104.76035 105.13533 105.51629 105.92875 106.38881 + A3 105.13240 105.20915 105.37138 105.62871 106.01153 + A4 108.47130 108.96034 109.50001 110.08326 110.71587 + A5 104.79731 105.46895 106.35715 107.41170 108.56586 + A6 109.31274 109.59720 109.97394 110.38008 110.84107 + A7 110.16092 110.14187 110.06690 109.93148 109.82567 + A8 115.46805 115.43086 115.32318 115.09577 114.89103 + A9 113.43971 113.36766 113.13546 112.83543 112.44030 + D1 166.32762 158.32762 150.32764 142.32766 134.32766 + D2 49.65522 40.74335 31.53772 22.11191 12.43878 + D3 -83.09670 -90.60871 -97.88887-104.95685-111.76007 + D4 160.23090 151.80702 143.32122 134.82740 126.35105 + D5 129.67222 129.67221 129.67222 129.67223 129.67224 + D6 -100.21985-100.37212-100.86166-101.59611-102.40448 + D7 -116.60006-115.38753-113.80280-111.92209-109.78351 + D8 13.50787 14.56814 15.66332 16.80956 18.13978 + 1001 1002 1003 1004 1005 + Eigenvalues -- -167.19822-167.19894-167.19963-167.20017-167.20045 + R1 1.42837 1.42113 1.41558 1.41146 1.41033 + R2 1.01293 1.01281 1.01299 1.01330 1.01381 + R3 1.01206 1.01128 1.01049 1.00971 1.00918 + R4 1.40326 1.40406 1.40498 1.40644 1.40798 + R5 1.00940 1.00947 1.00990 1.01057 1.01149 + R6 1.00670 1.00713 1.00753 1.00793 1.00826 + R7 1.00992 1.01023 1.01041 1.01048 1.01050 + A1 110.12618 111.18170 111.99836 112.68961 113.01016 + A2 106.86758 107.34629 107.78385 108.16844 108.32475 + A3 106.53129 107.21839 107.94180 108.78919 109.42792 + A4 111.30071 111.73760 111.95124 112.01360 111.71662 + A5 109.70213 110.58812 111.17231 111.45944 111.42513 + A6 111.26604 111.44448 111.39914 111.13280 110.59841 + A7 109.70774 109.59854 109.50261 109.39685 109.30146 + A8 114.60737 114.29998 113.98026 113.65594 113.32848 + A9 112.04850 111.65393 111.28524 110.96551 110.62628 + D1 126.32766 118.32762 110.32767 102.32764 94.32761 + D2 2.74634 -6.43729 -14.97963 -22.89655 -29.94234 + D3 -118.34547-124.69574-131.08520-137.36549-144.25076 + D4 118.07321 110.53935 103.60749 97.41031 91.47929 + D5 129.67230 129.67218 129.67225 129.67223 129.67221 + D6 -103.26899-104.13298-104.94562-105.69102-106.44356 + D7 -107.64146-106.04116-105.14552-104.92384-105.59582 + D8 19.41725 20.15367 20.23662 19.71291 18.28842 + 1006 1007 1008 1009 1010 + Eigenvalues -- -167.20044-167.20013-167.19954-167.19871-167.19769 + R1 1.41074 1.41356 1.41788 1.42334 1.42954 + R2 1.01434 1.01505 1.01572 1.01633 1.01667 + R3 1.00877 1.00890 1.00916 1.00988 1.01049 + R4 1.40938 1.41088 1.41186 1.41299 1.41357 + R5 1.01247 1.01351 1.01448 1.01530 1.01586 + R6 1.00855 1.00876 1.00893 1.00900 1.00903 + R7 1.01048 1.01049 1.01050 1.01057 1.01064 + A1 113.15605 112.94172 112.51411 111.84623 111.07741 + A2 108.46728 108.34032 108.26642 108.09374 108.07139 + A3 110.07395 110.42232 110.68751 110.76360 110.79104 + A4 111.31030 110.63991 109.93670 109.13821 108.46386 + A5 111.23947 110.88493 110.44137 109.94401 109.43390 + A6 110.06206 109.35744 108.81238 108.19108 107.79384 + A7 109.21261 109.11090 109.04210 108.95919 108.91056 + A8 113.02936 112.73894 112.50199 112.29770 112.17906 + A9 110.34435 110.04803 109.79998 109.56662 109.41897 + D1 86.32763 78.32763 70.32764 62.32767 54.32765 + D2 -36.81078 -43.19433 -49.75657 -56.19183 -63.02377 + D3 -151.23299-159.02275-167.02115-175.47751 176.05727 + D4 85.62860 79.45529 72.89464 66.00300 58.70585 + D5 129.67223 129.67223 129.67224 129.67227 129.67226 + D6 -107.08537-107.73962-108.26439-108.75313-109.05027 + D7 -106.51826-107.90915-109.26028-110.71803-111.93185 + D8 16.72415 14.67899 12.80308 10.85657 9.34562 + 1011 1012 1013 1014 1015 + Eigenvalues -- -167.19650-167.19523-167.19515-167.19644-167.19767 + R1 1.43597 1.44280 1.44220 1.43542 1.42906 + R2 1.01675 1.01664 1.01647 1.01667 1.01673 + R3 1.01119 1.01181 1.01173 1.01117 1.01053 + R4 1.41413 1.41416 1.41110 1.41070 1.41031 + R5 1.01613 1.01605 1.01662 1.01668 1.01647 + R6 1.00898 1.00887 1.00860 1.00860 1.00870 + R7 1.01073 1.01081 1.01244 1.01212 1.01200 + A1 110.21036 109.27916 109.46708 110.35111 111.14173 + A2 108.08706 108.19206 108.10288 108.09868 108.03367 + A3 110.71581 110.45070 110.27521 110.48500 110.56746 + A4 107.93002 107.63267 107.88702 108.18328 108.67161 + A5 108.94718 108.51719 108.41598 108.88859 109.36309 + A6 107.46029 107.34650 107.90925 108.04869 108.31593 + A7 108.87559 108.87075 108.96014 108.95971 108.96300 + A8 112.12942 112.21456 112.52605 112.51591 112.53248 + A9 109.33968 109.38980 109.38271 109.38518 109.41902 + D1 46.32767 38.32766 38.32770 46.32782 54.32761 + D2 -70.06412 -77.54578 -78.28979 -70.86938 -63.73018 + D3 167.44337 158.63151 158.47560 167.25300 175.79556 + D4 51.05158 42.75806 41.85811 50.05580 57.73778 + D5 129.67227 129.67226 137.67238 137.67238 137.67226 + D6 -109.20605-109.09128-100.83520-100.83905-100.78311 + D7 -112.97101-113.68631-105.38078-104.59079-103.60883 + D8 8.15067 7.55014 16.11164 16.89779 17.93580 + 1016 1017 1018 1019 1020 + Eigenvalues -- -167.19876-167.19967-167.20034-167.20074-167.20083 + R1 1.42290 1.41700 1.41277 1.41020 1.40970 + R2 1.01636 1.01564 1.01488 1.01412 1.01350 + R3 1.00982 1.00911 1.00875 1.00875 1.00910 + R4 1.40994 1.40948 1.40904 1.40841 1.40763 + R5 1.01594 1.01516 1.01424 1.01323 1.01226 + R6 1.00876 1.00880 1.00877 1.00867 1.00849 + R7 1.01190 1.01186 1.01186 1.01191 1.01197 + A1 111.88237 112.56944 112.98660 113.13797 113.00908 + A2 108.11189 108.35322 108.50327 108.57824 108.50464 + A3 110.59984 110.65228 110.47222 110.09907 109.54418 + A4 109.33276 110.08210 110.74730 111.29027 111.65909 + A5 109.82948 110.31713 110.70505 110.97836 111.11238 + A6 108.70604 109.22403 109.73561 110.28755 110.79787 + A7 108.96734 108.97917 108.97941 108.99562 109.01747 + A8 112.61513 112.73685 112.88087 113.06782 113.28266 + A9 109.51432 109.63326 109.78744 109.97344 110.18732 + D1 62.32763 70.32786 78.32764 86.32762 94.32764 + D2 -56.86937 -50.28249 -43.62437 -36.89985 -29.92693 + D3 -175.64722-166.96788-158.81205-151.13311-143.97771 + D4 65.15579 72.42177 79.23594 85.63943 91.76771 + D5 137.67225 137.67235 137.67225 137.67224 137.67224 + D6 -100.60471-100.36424-100.07110 -99.69473 -99.25613 + D7 -102.43786-101.06179 -99.80947 -98.70618 -97.89690 + D8 19.28519 20.90163 22.44718 23.92685 25.17473 + 1021 1022 1023 1024 1025 + Eigenvalues -- -167.20063-167.20018-167.19958-167.19897-167.19847 + R1 1.41146 1.41532 1.42112 1.42821 1.43567 + R2 1.01298 1.01262 1.01244 1.01253 1.01295 + R3 1.00973 1.01050 1.01129 1.01204 1.01271 + R4 1.40673 1.40584 1.40514 1.40460 1.40416 + R5 1.01141 1.01076 1.01039 1.01035 1.01066 + R6 1.00825 1.00793 1.00759 1.00721 1.00683 + R7 1.01198 1.01193 1.01177 1.01149 1.01111 + A1 112.59709 111.95436 111.09408 110.07143 108.94730 + A2 108.27999 107.93488 107.49948 107.03115 106.56694 + A3 108.84892 108.10440 107.37884 106.74913 106.24956 + A4 111.80587 111.73093 111.43488 110.95855 110.38118 + A5 111.04845 110.72038 110.09853 109.19611 108.11958 + A6 111.19346 111.42898 111.44459 111.25408 110.91964 + A7 109.05364 109.11025 109.17280 109.26233 109.38207 + A8 113.51817 113.77895 114.03254 114.29021 114.53417 + A9 110.43137 110.73271 111.06526 111.45485 111.86087 + D1 102.32765 110.32764 118.32762 126.32766 134.32762 + D2 -22.50529 -14.51100 -5.85940 3.34406 12.83747 + D3 -137.27321-130.81521-124.45947-118.02603-111.41783 + D4 97.89385 104.34615 111.35351 118.99037 127.09202 + D5 137.67224 137.67223 137.67220 137.67225 137.67218 + D6 -98.74920 -98.12825 -97.45883 -96.67973 -95.85229 + D7 -97.57543 -97.88436 -98.90330-100.53963-102.51282 + D8 26.00312 26.31516 25.96567 25.10839 23.96271 + 1026 1027 1028 1029 1030 + Eigenvalues -- -167.19817-167.19811-167.19824-167.19852-167.19889 + R1 1.44264 1.44852 1.45319 1.45662 1.45916 + R2 1.01368 1.01458 1.01554 1.01633 1.01686 + R3 1.01329 1.01381 1.01422 1.01453 1.01465 + R4 1.40375 1.40345 1.40316 1.40321 1.40328 + R5 1.01123 1.01194 1.01262 1.01319 1.01353 + R6 1.00647 1.00618 1.00597 1.00589 1.00587 + R7 1.01070 1.01034 1.01004 1.00986 1.00975 + A1 107.82685 106.78926 105.94029 105.28099 104.90684 + A2 106.12027 105.69860 105.27287 104.87659 104.46647 + A3 105.88107 105.61938 105.44206 105.34598 105.36772 + A4 109.76712 109.17379 108.62444 108.16167 107.77829 + A5 107.02247 106.01531 105.20665 104.58947 104.21277 + A6 110.52974 110.15732 109.85889 109.61363 109.42979 + A7 109.51697 109.63471 109.73679 109.76117 109.78111 + A8 114.75112 114.91450 115.03395 115.06351 115.06366 + A9 112.25435 112.57314 112.81463 112.89143 112.90887 + D1 142.32764 150.32765 158.32765 166.32765 174.32771 + D2 22.34406 31.68283 40.74093 49.55634 58.12319 + D3 -104.58400 -97.52869 -90.26229 -82.79075 -75.06859 + D4 135.43242 143.82649 152.15098 160.43794 168.72689 + D5 137.67220 137.67221 137.67223 137.67223 137.67230 + D6 -95.03674 -94.36886 -93.84912 -93.69686 -93.65485 + D7 -104.50425-106.30047-107.74415-108.85420-109.59006 + D8 22.78682 21.65846 20.73450 19.77671 19.08279 + 1031 1032 1033 1034 1035 + Eigenvalues -- -167.19930-167.19973-167.20020-167.20073-167.20135 + R1 1.46093 1.46184 1.46183 1.46062 1.45776 + R2 1.01707 1.01688 1.01640 1.01564 1.01474 + R3 1.01468 1.01450 1.01428 1.01398 1.01366 + R4 1.40376 1.40454 1.40559 1.40707 1.40884 + R5 1.01367 1.01358 1.01333 1.01294 1.01251 + R6 1.00599 1.00621 1.00651 1.00696 1.00745 + R7 1.00974 1.00978 1.00992 1.01015 1.01041 + A1 104.69701 104.68557 104.79632 105.03898 105.38308 + A2 104.12155 103.86428 103.78241 103.88569 104.27795 + A3 105.41733 105.62006 105.92357 106.32000 106.80833 + A4 107.53540 107.43589 107.52378 107.74637 108.19196 + A5 103.96905 103.88553 103.90379 104.00490 104.14952 + A6 109.25866 109.08931 108.91388 108.74810 108.58024 + A7 109.72653 109.63701 109.55204 109.40520 109.32322 + A8 114.97879 114.82141 114.61542 114.29628 113.93224 + A9 112.77359 112.52648 112.20311 111.74470 111.25550 + D1 -177.67236-169.67236-161.67239-153.67238-145.67230 + D2 66.53918 74.81242 82.96500 91.01056 98.94017 + D3 -67.22222 -59.10019 -50.75812 -42.19422 -33.37009 + D4 176.98932-174.61542-166.12072-157.51128-148.75762 + D5 137.67225 137.67225 137.67223 137.67225 137.67231 + D6 -93.96040 -94.50640 -95.18439 -96.17237 -97.16311 + D7 -110.08281-110.31159-110.33058-110.18236-109.87421 + D8 18.28454 17.50976 16.81280 15.97303 15.29038 + 1036 1037 1038 1039 1040 + Eigenvalues -- -167.20211-167.20302-167.20405-167.20517-167.20624 + R1 1.45336 1.44682 1.43880 1.43036 1.42249 + R2 1.01378 1.01284 1.01196 1.01131 1.01083 + R3 1.01343 1.01309 1.01291 1.01304 1.01340 + R4 1.41086 1.41302 1.41518 1.41668 1.41836 + R5 1.01202 1.01160 1.01122 1.01087 1.01060 + R6 1.00801 1.00860 1.00911 1.00951 1.00977 + R7 1.01074 1.01108 1.01146 1.01181 1.01215 + A1 105.77634 106.26961 106.80333 107.28371 107.63738 + A2 104.88296 105.81668 106.95594 108.12022 109.11535 + A3 107.27043 107.79075 108.26097 108.55973 108.59060 + A4 108.77167 109.49668 110.29456 111.12099 111.83836 + A5 104.33936 104.61429 104.94684 105.34615 105.73845 + A6 108.46510 108.43113 108.47947 108.74385 109.08311 + A7 109.21980 109.14736 109.09763 109.07999 108.99840 + A8 113.50748 113.05174 112.64954 112.37752 112.20641 + A9 110.69421 110.13551 109.66181 109.33624 109.10901 + D1 -137.67242-129.67239-121.67233-113.67221-105.67239 + D2 106.72290 114.29209 121.68024 128.73223 135.71601 + D3 -24.45033 -15.24824 -5.93360 3.23596 11.98878 + D4 -140.05501-131.28376-122.58103-114.35959-106.62282 + D5 137.67223 137.67225 137.67227 137.67230 137.67225 + D6 -98.28929 -99.38685-100.30235-100.90834-101.36280 + D7 -109.41886-108.74197-107.90087-106.81701-105.72203 + D8 14.61962 14.19893 14.12450 14.60234 15.24292 + 1041 1042 1043 1044 1045 + Eigenvalues -- -167.20716-167.20780-167.20806-167.20790-167.20730 + R1 1.41601 1.41184 1.40971 1.40940 1.41070 + R2 1.01066 1.01075 1.01106 1.01151 1.01207 + R3 1.01422 1.01537 1.01674 1.01824 1.01975 + R4 1.41904 1.41904 1.41858 1.41757 1.41623 + R5 1.01030 1.01004 1.00991 1.00979 1.00974 + R6 1.00985 1.00980 1.00967 1.00947 1.00923 + R7 1.01245 1.01275 1.01302 1.01327 1.01351 + A1 107.83890 107.77826 107.52790 107.10785 106.58694 + A2 109.89055 110.30719 110.44264 110.39525 110.20732 + A3 108.39851 107.90302 107.19687 106.36074 105.45399 + A4 112.47874 112.94998 113.23656 113.41076 113.46229 + A5 106.16461 106.50248 106.77304 106.99257 107.17983 + A6 109.61742 110.20076 110.82059 111.43202 112.00149 + A7 108.94777 108.90728 108.86756 108.84582 108.83054 + A8 112.22230 112.36013 112.59590 112.89409 113.22584 + A9 109.07402 109.13724 109.29045 109.48903 109.71474 + D1 -97.67216 -89.67215 -81.67216 -73.67224 -65.67237 + D2 142.44441 149.22651 156.09111 163.05263 170.15724 + D3 20.29953 27.90059 34.98272 41.72387 48.27554 + D4 -99.58390 -93.20076 -87.25401 -81.55126 -75.89485 + D5 137.67237 137.67236 137.67232 137.67222 137.67221 + D6 -101.43101-101.29007-100.97071-100.53779-100.03878 + D7 -104.46604-103.34819-102.37587-101.52559-100.81712 + D8 16.43059 17.68938 18.98110 20.26439 21.47189 + 1046 1047 1048 1049 1050 + Eigenvalues -- -167.20627-167.20482-167.20303-167.20098-167.19878 + R1 1.41343 1.41747 1.42270 1.42900 1.43617 + R2 1.01272 1.01345 1.01422 1.01499 1.01567 + R3 1.02115 1.02230 1.02307 1.02333 1.02297 + R4 1.41470 1.41314 1.41168 1.41049 1.40964 + R5 1.00977 1.00985 1.00999 1.01018 1.01045 + R6 1.00899 1.00876 1.00858 1.00845 1.00838 + R7 1.01374 1.01396 1.01416 1.01434 1.01444 + A1 105.99444 105.37608 104.77892 104.26308 103.89552 + A2 109.94151 109.62634 109.30551 109.00354 108.74430 + A3 104.54351 103.67851 102.93226 102.38249 102.12459 + A4 113.41762 113.28135 113.05833 112.74082 112.31568 + A5 107.33387 107.47231 107.59958 107.70275 107.77141 + A6 112.48904 112.86404 113.09340 113.13595 112.95075 + A7 108.82370 108.82089 108.81512 108.80307 108.78734 + A8 113.55824 113.85921 114.09889 114.25187 114.30076 + A9 109.93391 110.12098 110.25060 110.30856 110.29392 + D1 -57.67239 -49.67235 -41.67238 -33.67234 -25.67236 + D2 177.44827-175.04457-167.28142-159.19313-150.71492 + D3 54.77823 61.33231 68.06215 75.08498 82.53395 + D4 -70.10111 -64.03991 -57.54689 -50.43581 -42.50861 + D5 137.67221 137.67224 137.67222 137.67225 137.67224 + D6 -99.53606 -99.08801 -98.75575 -98.58098 -98.57749 + D7 -100.27459 -99.90441 -99.72898 -99.80480-100.18020 + D8 22.51714 23.33533 23.84305 23.94196 23.57007 + 1051 1052 1053 1054 1055 + Eigenvalues -- -167.19661-167.19467-167.19321-167.19242-167.19235 + R1 1.44374 1.45107 1.45686 1.45943 1.45885 + R2 1.01625 1.01645 1.01644 1.01618 1.01608 + R3 1.02197 1.02043 1.01829 1.01631 1.01453 + R4 1.40913 1.40921 1.40969 1.41017 1.41080 + R5 1.01086 1.01140 1.01232 1.01329 1.01439 + R6 1.00835 1.00834 1.00835 1.00836 1.00838 + R7 1.01442 1.01430 1.01399 1.01357 1.01313 + A1 103.78969 103.94848 104.50185 105.35147 106.39638 + A2 108.49268 108.36033 108.28331 108.33512 108.32081 + A3 102.23426 102.87622 104.07087 105.69728 107.30088 + A4 111.75648 111.05809 110.21370 109.37128 108.58856 + A5 107.80780 107.77329 107.65080 107.60966 107.55800 + A6 112.56084 111.82240 110.84106 109.85496 108.89888 + A7 108.77141 108.75115 108.75485 108.78463 108.81636 + A8 114.24124 114.06487 113.81082 113.49108 113.17108 + A9 110.22404 110.09477 109.97159 109.82913 109.69860 + D1 -17.67242 -9.67234 -1.67236 6.32767 14.32765 + D2 -141.87161-132.47304-122.67093-112.96813-103.37212 + D3 90.51729 99.25469 108.81078 119.06773 129.41379 + D4 -33.68190 -23.54600 -12.18779 -0.22807 11.71403 + D5 137.67230 137.67225 137.67224 137.67231 137.67224 + D6 -98.72316 -99.03103 -99.36454 -99.74552-100.10652 + D7 -100.83614-101.89546-103.25599-104.42867-105.48464 + D8 22.76840 21.40125 19.70722 18.15350 16.73659 + 1056 1057 1058 1059 1060 + Eigenvalues -- -167.19292-167.19392-167.19515-167.19485-167.19361 + R1 1.45480 1.44889 1.44229 1.44124 1.44785 + R2 1.01603 1.01627 1.01661 1.01652 1.01608 + R3 1.01337 1.01245 1.01182 1.01157 1.01204 + R4 1.41101 1.41118 1.41092 1.41064 1.41070 + R5 1.01541 1.01616 1.01660 1.01741 1.01696 + R6 1.00842 1.00847 1.00854 1.00869 1.00871 + R7 1.01278 1.01250 1.01230 1.01426 1.01442 + A1 107.44877 108.53511 109.46303 109.67658 108.80715 + A2 108.35014 108.24728 108.13228 108.08022 108.19877 + A3 108.68030 109.65359 110.15326 110.05163 109.57726 + A4 108.03934 107.81828 107.87072 107.84560 107.79414 + A5 107.74441 108.02744 108.43455 108.23681 107.78346 + A6 108.33007 107.97623 107.92859 108.17685 108.30338 + A7 108.86138 108.89248 108.92903 108.69186 108.66488 + A8 112.87778 112.65826 112.54505 112.41914 112.47673 + A9 109.55106 109.43537 109.37726 108.98284 108.99258 + D1 22.32763 30.32767 38.32785 38.32768 30.32765 + D2 -94.51142 -86.12849 -78.31353 -78.48847 -86.37256 + D3 139.58435 149.27829 158.34339 158.31341 149.31262 + D4 22.74529 32.82213 41.70200 41.49726 32.61241 + D5 137.67224 137.67226 137.67238 145.67233 145.67226 + D6 -100.45865-100.72891-100.85131 -93.59370 -93.56313 + D7 -105.86875-105.83816-105.35736 -97.47253 -97.96678 + D8 16.00037 15.76067 16.11895 23.26143 22.79783 + 1061 1062 1063 1064 1065 + Eigenvalues -- -167.19263-167.19210-167.19223-167.19309-167.19464 + R1 1.45362 1.45745 1.45841 1.45581 1.45028 + R2 1.01587 1.01580 1.01598 1.01625 1.01646 + R3 1.01306 1.01422 1.01589 1.01791 1.01999 + R4 1.41122 1.41127 1.41127 1.41118 1.41114 + R5 1.01633 1.01531 1.01423 1.01322 1.01243 + R6 1.00871 1.00878 1.00887 1.00896 1.00903 + R7 1.01474 1.01515 1.01560 1.01603 1.01636 + A1 107.79960 106.75690 105.70082 104.80914 104.17787 + A2 108.24846 108.30678 108.29952 108.29805 108.33133 + A3 108.61756 107.32824 105.73883 104.18931 102.93660 + A4 107.95959 108.45371 109.14779 109.94842 110.72335 + A5 107.49925 107.34554 107.29701 107.33771 107.38831 + A6 108.52012 109.12689 109.95216 110.91279 111.82112 + A7 108.58719 108.52396 108.45378 108.39964 108.36990 + A8 112.62139 112.83580 113.08198 113.32320 113.53200 + A9 109.03333 109.08719 109.14151 109.19802 109.26999 + D1 22.32767 14.32776 6.32773 -1.67232 -9.67236 + D2 -94.56411-103.45407-112.78010-122.41034-132.01172 + D3 139.64481 129.62117 119.26591 109.08913 99.41153 + D4 22.75303 11.83934 0.15808 -11.64889 -22.92783 + D5 145.67227 145.67229 145.67229 145.67229 145.67224 + D6 -93.47244 -93.31042 -93.13158 -92.94117 -92.73406 + D7 -98.09990 -97.68742 -96.88360 -95.76816 -94.61417 + D8 22.75539 23.32987 24.31253 25.61837 26.97953 + 1066 1067 1068 1069 1070 + Eigenvalues -- -167.19666-167.19892-167.20118-167.20327-167.20507 + R1 1.44296 1.43544 1.42818 1.42198 1.41665 + R2 1.01634 1.01592 1.01530 1.01451 1.01371 + R3 1.02169 1.02281 1.02327 1.02306 1.02236 + R4 1.41130 1.41181 1.41267 1.41371 1.41493 + R5 1.01185 1.01147 1.01123 1.01098 1.01084 + R6 1.00908 1.00911 1.00917 1.00929 1.00940 + R7 1.01652 1.01650 1.01635 1.01613 1.01586 + A1 103.93680 104.00007 104.32309 104.80261 105.39379 + A2 108.50791 108.74585 109.00915 109.35265 109.71107 + A3 102.30478 102.16100 102.43170 103.00086 103.75743 + A4 111.40489 111.90101 112.33773 112.68557 112.94508 + A5 107.43868 107.36912 107.29860 107.20323 107.08732 + A6 112.53486 112.92535 113.09033 113.05325 112.83578 + A7 108.37231 108.38712 108.41220 108.43638 108.46260 + A8 113.67796 113.74225 113.71471 113.59061 113.40439 + A9 109.35908 109.44434 109.49139 109.46206 109.39150 + D1 -17.67238 -25.67215 -33.67223 -41.67218 -49.67238 + D2 -141.35579-150.11862-158.56592-166.68233-174.49465 + D3 90.66561 82.62144 75.16971 68.17048 61.46810 + D4 -33.01781 -41.82503 -49.72398 -56.83966 -63.35417 + D5 145.67222 145.67242 145.67235 145.67239 145.67222 + D6 -92.52236 -92.35971 -92.29971 -92.40234 -92.59707 + D7 -93.58767 -93.03765 -92.68272 -92.57327 -92.69464 + D8 28.21775 28.93022 29.34522 29.35200 29.03607 + 1071 1072 1073 1074 1075 + Eigenvalues -- -167.20648-167.20747-167.20801-167.20811-167.20778 + R1 1.41273 1.40994 1.40866 1.40895 1.41116 + R2 1.01294 1.01222 1.01159 1.01109 1.01076 + R3 1.02112 1.01965 1.01810 1.01653 1.01509 + R4 1.41615 1.41736 1.41841 1.41913 1.41944 + R5 1.01073 1.01067 1.01068 1.01076 1.01091 + R6 1.00957 1.00974 1.00990 1.01003 1.01011 + R7 1.01557 1.01524 1.01494 1.01463 1.01433 + A1 106.01279 106.62049 107.15211 107.57385 107.82256 + A2 110.04966 110.37132 110.59433 110.69707 110.57660 + A3 104.64025 105.57101 106.47398 107.29629 107.95656 + A4 113.11972 113.22244 113.21296 113.09429 112.82600 + A5 106.96324 106.83257 106.66620 106.46693 106.20529 + A6 112.48865 112.03775 111.50746 110.93291 110.34264 + A7 108.48973 108.51818 108.54751 108.58350 108.62660 + A8 113.16044 112.88442 112.60822 112.35623 112.15291 + A9 109.26088 109.09491 108.91942 108.75645 108.62792 + D1 -57.67236 -65.67237 -73.67240 -81.67239 -89.67236 + D2 177.92179 170.52167 163.31663 156.25077 149.32349 + D3 54.94978 48.51162 41.98656 35.26670 28.14136 + D4 -69.45607 -75.29434 -81.02441 -86.81014 -92.86278 + D5 145.67224 145.67224 145.67222 145.67223 145.67225 + D6 -92.90404 -93.27338 -93.65133 -93.99098 -94.25037 + D7 -92.98930 -93.42218 -94.03540 -94.78670 -95.70872 + D8 28.43442 27.63220 26.64104 25.55009 24.36866 + 1076 1077 1078 1079 1080 + Eigenvalues -- -167.20710-167.20616-167.20511-167.20408-167.20318 + R1 1.41549 1.42211 1.43041 1.43916 1.44691 + R2 1.01068 1.01090 1.01147 1.01227 1.01318 + R3 1.01391 1.01316 1.01288 1.01302 1.01339 + R4 1.41921 1.41841 1.41706 1.41533 1.41345 + R5 1.01112 1.01135 1.01162 1.01194 1.01234 + R6 1.01010 1.00998 1.00973 1.00934 1.00886 + R7 1.01402 1.01373 1.01345 1.01318 1.01289 + A1 107.85484 107.63635 107.21162 106.68776 106.17031 + A2 110.15555 109.34633 108.20370 106.89316 105.67876 + A3 108.36748 108.46083 108.22899 107.78317 107.27863 + A4 112.39326 111.77614 111.00833 110.15039 109.30117 + A5 105.87458 105.47875 105.06173 104.68211 104.37657 + A6 109.78259 109.29446 108.93158 108.72787 108.66789 + A7 108.67488 108.72133 108.76109 108.79478 108.82745 + A8 112.03050 112.01865 112.14557 112.40476 112.75358 + A9 108.56645 108.59782 108.76597 109.08436 109.52920 + D1 -97.67240-105.67236-113.67237-121.67236-129.67241 + D2 142.47681 135.65311 128.73069 121.60347 114.23164 + D3 20.41938 11.95897 2.85368 -6.56823 -15.93194 + D4 -99.43141-106.71556-114.74326-123.29240-132.02789 + D5 145.67222 145.67225 145.67225 145.67226 145.67224 + D6 -94.37141 -94.30891 -93.99267 -93.40505 -92.59269 + D7 -96.77305 -97.94619 -99.11370-100.15571-100.99858 + D8 23.18332 22.07265 21.22138 20.76698 20.73649 + 1081 1082 1083 1084 1085 + Eigenvalues -- -167.20243-167.20183-167.20134-167.20091-167.20052 + R1 1.45289 1.45692 1.45917 1.46001 1.46000 + R2 1.01410 1.01497 1.01572 1.01633 1.01677 + R3 1.01381 1.01419 1.01451 1.01469 1.01489 + R4 1.41160 1.40991 1.40846 1.40741 1.40661 + R5 1.01280 1.01331 1.01381 1.01424 1.01453 + R6 1.00836 1.00787 1.00745 1.00711 1.00686 + R7 1.01260 1.01231 1.01206 1.01185 1.01170 + A1 105.72297 105.35252 105.06595 104.88928 104.79500 + A2 104.72436 104.09982 103.78947 103.73512 103.83548 + A3 106.80872 106.40581 106.09531 105.85286 105.64050 + A4 108.53139 107.89215 107.40803 107.13012 107.01008 + A5 104.14479 103.97019 103.85437 103.76262 103.71288 + A6 108.71289 108.82161 108.96919 109.11140 109.25108 + A7 108.86921 108.92567 108.99245 109.06499 109.13190 + A8 113.12939 113.48258 113.78200 114.01628 114.19236 + A9 110.04105 110.55989 111.03632 111.44845 111.78058 + D1 -137.67237-145.67236-153.67238-161.67219-169.67238 + D2 106.64241 98.88123 90.97440 82.97296 74.88816 + D3 -25.05332 -33.89808 -42.46834 -50.81951 -59.04894 + D4 -140.73854-149.34449-157.82156-166.17437-174.48840 + D5 145.67226 145.67227 145.67225 145.67231 145.67224 + D6 -91.65788 -90.70356 -89.81950 -89.05003 -88.42513 + D7 -101.64262-102.11434-102.41898-102.59589-102.64766 + D8 21.02723 21.50983 22.08927 22.68178 23.25497 + 1086 1087 1088 1089 1090 + Eigenvalues -- -167.20012-167.19973-167.19935-167.19904-167.19884 + R1 1.45893 1.45739 1.45476 1.45157 1.44708 + R2 1.01683 1.01663 1.01601 1.01523 1.01419 + R3 1.01493 1.01474 1.01457 1.01416 1.01370 + R4 1.40605 1.40584 1.40581 1.40591 1.40644 + R5 1.01466 1.01457 1.01425 1.01371 1.01303 + R6 1.00672 1.00664 1.00669 1.00679 1.00702 + R7 1.01161 1.01158 1.01166 1.01181 1.01204 + A1 104.78285 105.05528 105.37436 106.03155 106.84355 + A2 104.16424 104.51358 104.95557 105.42310 105.83834 + A3 105.54426 105.52819 105.60840 105.69773 105.90843 + A4 107.11070 107.29383 107.68232 108.13838 108.68755 + A5 103.74087 103.97177 104.28301 104.86172 105.61878 + A6 109.37413 109.54136 109.67033 109.89976 110.14597 + A7 109.18707 109.21619 109.20956 109.15926 109.05323 + A8 114.30988 114.38276 114.38658 114.36392 114.26808 + A9 112.00377 112.15743 112.17150 112.07896 111.85224 + D1 -177.67237 174.32765 166.32764 158.32764 150.32763 + D2 66.69481 58.32138 49.85765 41.10163 32.15830 + D3 -67.03534 -74.81770 -82.43214 -89.87664 -97.11700 + D4 177.33184 169.17603 161.09787 152.89734 144.71368 + D5 145.67225 145.67225 145.67224 145.67223 145.67221 + D6 -87.99353 -87.70788 -87.69153 -87.87433 -88.33621 + D7 -102.50707-102.06600-101.43835-100.39758 -99.06139 + D8 23.82716 24.55386 25.19788 26.05586 26.93019 + 1091 1092 1093 1094 1095 + Eigenvalues -- -167.19882-167.19901-167.19940-167.19990-167.20041 + R1 1.44152 1.43487 1.42763 1.42072 1.41482 + R2 1.01330 1.01252 1.01207 1.01202 1.01215 + R3 1.01319 1.01254 1.01189 1.01109 1.01029 + R4 1.40671 1.40737 1.40770 1.40825 1.40877 + R5 1.01231 1.01175 1.01137 1.01140 1.01169 + R6 1.00729 1.00765 1.00799 1.00835 1.00866 + R7 1.01238 1.01277 1.01309 1.01344 1.01356 + A1 107.85903 108.97150 110.06096 111.10461 111.95750 + A2 106.31244 106.73297 107.23154 107.67165 108.13314 + A3 106.15840 106.52699 106.99485 107.58542 108.29889 + A4 109.27843 109.90764 110.50687 111.01393 111.35972 + A5 106.56521 107.60702 108.65772 109.53250 110.21176 + A6 110.48837 110.82303 111.15839 111.32468 111.34765 + A7 108.95457 108.79695 108.71144 108.60224 108.55425 + A8 114.14053 113.95616 113.76649 113.53767 113.32533 + A9 111.55963 111.14372 110.75843 110.34589 110.00843 + D1 142.32764 134.32765 126.32766 118.32762 110.32762 + D2 22.92740 13.55814 4.11687 -5.01372 -13.76314 + D3 -104.16039-110.99808-117.62915-124.10098-130.44648 + D4 136.43938 128.23241 120.16007 112.55767 105.46277 + D5 145.67221 145.67222 145.67223 145.67217 145.67218 + D6 -88.89881 -89.70453 -90.40801 -91.18292 -91.79588 + D7 -97.38288 -95.51652 -93.59667 -92.02139 -90.88170 + D8 28.04609 29.10673 30.32309 31.12352 31.65023 + 1096 1097 1098 1099 1100 + Eigenvalues -- -167.20078-167.20092-167.20076-167.20031-167.19957 + R1 1.41103 1.40902 1.40904 1.41178 1.41609 + R2 1.01262 1.01318 1.01375 1.01466 1.01547 + R3 1.00952 1.00890 1.00848 1.00846 1.00884 + R4 1.40926 1.40966 1.41010 1.41015 1.41019 + R5 1.01233 1.01317 1.01416 1.01516 1.01610 + R6 1.00890 1.00907 1.00918 1.00917 1.00912 + R7 1.01361 1.01361 1.01352 1.01349 1.01353 + A1 112.59399 113.02151 113.17149 113.03007 112.60061 + A2 108.43205 108.66747 108.77256 108.64926 108.44875 + A3 108.98536 109.66292 110.22608 110.54663 110.66789 + A4 111.47334 111.39951 111.07437 110.59723 109.93920 + A5 110.56297 110.69704 110.59401 110.33840 109.98177 + A6 111.12746 110.79696 110.35065 109.83132 109.33449 + A7 108.53040 108.53372 108.53662 108.57759 108.60806 + A8 113.12185 112.94603 112.76552 112.65433 112.54453 + A9 109.73586 109.52945 109.33051 109.22730 109.11346 + D1 102.32761 94.32759 86.32764 78.32761 70.32760 + D2 -21.81507 -29.43241 -36.55594 -43.39603 -50.11407 + D3 -137.00097-143.70324-150.80683-158.58175-166.85995 + D4 98.85636 92.53676 86.30959 79.69461 72.69838 + D5 145.67219 145.67224 145.67224 145.67222 145.67222 + D6 -92.29692 -92.67261 -93.03989 -93.21360 -93.40660 + D7 -90.50399 -90.62445 -91.30404 -92.30594 -93.49570 + D8 31.52689 31.03070 29.98384 28.80824 27.42548 + 1101 1102 1103 1104 1105 + Eigenvalues -- -167.19859-167.19744-167.19616-167.19485-167.19430 + R1 1.42178 1.42796 1.43461 1.44135 1.43952 + R2 1.01625 1.01668 1.01678 1.01655 1.01652 + R3 1.00948 1.01022 1.01089 1.01153 1.01128 + R4 1.41015 1.41023 1.41037 1.41058 1.41214 + R5 1.01687 1.01739 1.01761 1.01751 1.01840 + R6 1.00900 1.00889 1.00878 1.00871 1.00923 + R7 1.01360 1.01376 1.01393 1.01417 1.01641 + A1 111.98594 111.27091 110.51849 109.68716 109.91378 + A2 108.20136 108.07239 108.01843 108.05576 108.09902 + A3 110.62121 110.52522 110.36292 110.06196 110.05385 + A4 109.25952 108.60624 108.11339 107.79321 107.64434 + A5 109.54827 109.10517 108.64984 108.23493 108.02972 + A6 108.89453 108.53123 108.27948 108.18232 108.26218 + A7 108.64941 108.67327 108.68836 108.67579 108.27699 + A8 112.46991 112.40941 112.38699 112.39812 112.00550 + A9 109.05023 108.99370 108.97222 108.95548 108.34462 + D1 62.32766 54.32767 46.32760 38.32766 38.32767 + D2 -56.88596 -63.80465 -70.97543 -78.46609 -78.37407 + D3 -175.49320 175.84873 167.15357 158.31738 158.46641 + D4 65.29318 57.71641 49.85054 41.52363 41.76468 + D5 145.67226 145.67227 145.67223 145.67226 153.67233 + D6 -93.50558 -93.59900 -93.63005 -93.65249 -86.92309 + D7 -94.70986 -95.83237 -96.78640 -97.49974 -89.77791 + D8 26.11230 24.89636 23.91133 23.17551 29.62668 + 1106 1107 1108 1109 1110 + Eigenvalues -- -167.19566-167.19699-167.19820-167.19923-167.20002 + R1 1.43300 1.42646 1.42032 1.41495 1.41040 + R2 1.01692 1.01686 1.01639 1.01558 1.01455 + R3 1.01074 1.00998 1.00931 1.00868 1.00831 + R4 1.41172 1.41175 1.41193 1.41231 1.41276 + R5 1.01854 1.01832 1.01779 1.01702 1.01603 + R6 1.00927 1.00941 1.00958 1.00973 1.00987 + R7 1.01602 1.01575 1.01554 1.01536 1.01531 + A1 110.66862 111.39641 112.09395 112.65403 113.08485 + A2 108.11526 108.14942 108.29887 108.53561 108.83745 + A3 110.28915 110.47661 110.63228 110.67057 110.63835 + A4 107.96571 108.43845 109.05716 109.68660 110.30048 + A5 108.45914 108.90716 109.34517 109.74415 110.09310 + A6 108.36560 108.58930 108.94079 109.31370 109.77846 + A7 108.28335 108.23418 108.19104 108.11606 108.05036 + A8 112.03057 112.04853 112.10289 112.15744 112.22718 + A9 108.36683 108.38309 108.41999 108.45915 108.52462 + D1 46.32781 54.32771 62.32782 70.32763 78.32760 + D2 -70.89383 -63.66719 -56.70037 -49.78033 -42.97102 + D3 167.21523 175.91747-175.34243-166.75898-158.28882 + D4 49.99358 57.92257 65.62937 73.13306 80.41256 + D5 153.67237 153.67227 153.67236 153.67225 153.67224 + D6 -86.87620 -86.87727 -86.82661 -86.79407 -86.71363 + D7 -89.04552 -88.13074 -87.04781 -85.95787 -84.84212 + D8 30.40590 31.31972 32.45322 33.57580 34.77201 + 1111 1112 1113 1114 1115 + Eigenvalues -- -167.20053-167.20073-167.20065-167.20035-167.19993 + R1 1.40832 1.40824 1.41053 1.41481 1.42066 + R2 1.01367 1.01291 1.01230 1.01186 1.01164 + R3 1.00837 1.00877 1.00941 1.01018 1.01099 + R4 1.41306 1.41315 1.41299 1.41273 1.41233 + R5 1.01502 1.01405 1.01323 1.01263 1.01236 + R6 1.00990 1.00986 1.00973 1.00952 1.00925 + R7 1.01527 1.01528 1.01525 1.01516 1.01499 + A1 113.20390 113.05190 112.60751 111.93202 111.05709 + A2 108.90156 108.83373 108.58098 108.22621 107.80270 + A3 110.30495 109.79673 109.13940 108.43718 107.77441 + A4 110.72743 110.97855 111.00283 110.81351 110.43884 + A5 110.26736 110.30095 110.12106 109.68454 108.99920 + A6 110.20559 110.61541 110.89979 111.04512 111.02774 + A7 107.99926 107.96761 107.95726 107.97902 108.03211 + A8 112.32979 112.45477 112.60463 112.76554 112.94213 + A9 108.64445 108.80441 109.02362 109.30851 109.65749 + D1 86.32763 94.32766 102.32765 110.32764 118.32762 + D2 -35.90790 -28.62240 -20.87585 -12.62936 -3.90132 + D3 -150.58886-143.39330-136.69669-130.23079-123.81983 + D4 87.17561 93.65664 100.09980 106.81221 113.95123 + D5 153.67223 153.67226 153.67224 153.67223 153.67220 + D6 -86.53621 -86.28195 -85.92329 -85.45169 -84.86427 + D7 -84.05616 -83.55930 -83.57321 -84.16168 -85.29858 + D8 35.73540 36.48650 36.83126 36.71440 36.16495 + 1116 1117 1118 1119 1120 + Eigenvalues -- -167.19953-167.19925-167.19916-167.19926-167.19951 + R1 1.42742 1.43432 1.44059 1.44586 1.44993 + R2 1.01173 1.01218 1.01294 1.01390 1.01487 + R3 1.01176 1.01247 1.01312 1.01371 1.01423 + R4 1.41187 1.41131 1.41074 1.41016 1.40971 + R5 1.01242 1.01280 1.01342 1.01413 1.01482 + R6 1.00894 1.00861 1.00828 1.00800 1.00779 + R7 1.01472 1.01438 1.01405 1.01378 1.01359 + A1 110.04093 108.94746 107.86463 106.89363 106.07919 + A2 107.34528 106.89219 106.44096 105.98185 105.52550 + A3 107.20436 106.74706 106.39196 106.11444 105.89942 + A4 109.92068 109.31762 108.69928 108.10560 107.57764 + A5 108.10403 107.09832 106.09893 105.22438 104.50269 + A6 110.86013 110.58874 110.28907 110.01831 109.79604 + A7 108.12093 108.24402 108.37366 108.49128 108.58107 + A8 113.11306 113.27458 113.40646 113.50328 113.55808 + A9 110.04779 110.45979 110.83551 111.13240 111.32254 + D1 126.32763 134.32764 142.32765 150.32766 158.32766 + D2 5.19926 14.47982 23.72651 32.79625 41.65476 + D3 -117.32724-110.67074-103.82792 -96.79758 -89.58780 + D4 121.54439 129.48144 137.57094 145.67101 153.73931 + D5 153.67220 153.67220 153.67221 153.67223 153.67223 + D6 -84.19750 -83.47752 -82.81132 -82.27352 -81.92067 + D7 -86.86859 -88.65053 -90.39960 -91.92387 -93.17300 + D8 35.26171 34.19975 33.11687 32.13038 31.23410 + 1121 1122 1123 1124 1125 + Eigenvalues -- -167.19985-167.20023-167.20060-167.20094-167.20126 + R1 1.45324 1.45536 1.45727 1.45838 1.45846 + R2 1.01577 1.01630 1.01665 1.01663 1.01630 + R3 1.01464 1.01501 1.01516 1.01529 1.01515 + R4 1.40930 1.40931 1.40920 1.40953 1.41031 + R5 1.01530 1.01566 1.01568 1.01547 1.01516 + R6 1.00764 1.00758 1.00757 1.00768 1.00785 + R7 1.01350 1.01349 1.01356 1.01369 1.01385 + A1 105.51162 105.04863 104.89768 104.83001 104.94035 + A2 105.02151 104.61284 104.15345 103.87341 103.62768 + A3 105.73860 105.59795 105.54461 105.56195 105.63692 + A4 107.10650 106.80672 106.50705 106.50594 106.66163 + A5 104.02897 103.65527 103.55552 103.51854 103.52886 + A6 109.64432 109.48300 109.38334 109.27219 109.13718 + A7 108.63747 108.64263 108.65104 108.59975 108.54550 + A8 113.58086 113.55209 113.51069 113.41990 113.28280 + A9 111.40241 111.33439 111.23267 110.94897 110.63661 + D1 166.32766 174.32763-177.67238-169.67237-161.67241 + D2 50.25856 58.73783 67.01715 75.15831 83.24173 + D3 -82.20683 -74.70485 -66.99663 -59.10810 -51.07846 + D4 161.72408 169.70535 177.69290-174.27742-166.16433 + D5 153.67224 153.67222 153.67221 153.67224 153.67222 + D6 -81.75774 -81.86276 -82.01785 -82.48764 -83.02516 + D7 -94.04574 -94.70764 -95.01769 -95.11136 -95.08469 + D8 30.52429 29.75738 29.29225 28.72876 28.21793 + 1126 1127 1128 1129 1130 + Eigenvalues -- -167.20157-167.20193-167.20238-167.20298-167.20377 + R1 1.45801 1.45575 1.45230 1.44662 1.43899 + R2 1.01582 1.01513 1.01439 1.01352 1.01261 + R3 1.01499 1.01468 1.01432 1.01379 1.01328 + R4 1.41121 1.41235 1.41368 1.41525 1.41689 + R5 1.01471 1.01417 1.01361 1.01312 1.01269 + R6 1.00814 1.00850 1.00893 1.00939 1.00983 + R7 1.01409 1.01432 1.01463 1.01488 1.01511 + A1 105.09324 105.33801 105.64978 106.06380 106.59661 + A2 103.68540 103.98067 104.63104 105.62135 106.93157 + A3 105.78130 105.99156 106.31185 106.75687 107.34786 + A4 107.00552 107.52093 108.21525 109.03045 109.93443 + A5 103.61085 103.75635 103.92394 104.14827 104.45115 + A6 109.01169 108.89149 108.81472 108.77916 108.84449 + A7 108.49377 108.43994 108.41265 108.38140 108.36725 + A8 113.09585 112.85743 112.57434 112.26014 111.97103 + A9 110.21803 109.75538 109.25276 108.75972 108.35476 + D1 -153.67236-145.67240-137.67240-129.67242-121.67237 + D2 91.20547 99.06017 106.77206 114.34274 121.69441 + D3 -42.84301 -34.40756 -25.67360 -16.59054 -7.09223 + D4 -157.96518-149.67500-141.22914-132.57537-123.72545 + D5 153.67226 153.67224 153.67225 153.67224 153.67226 + D6 -83.72562 -84.51019 -85.34622 -86.18242 -86.87287 + D7 -94.87945 -94.51373 -94.00954 -93.34943 -92.48212 + D8 27.72267 27.30384 26.97200 26.79592 26.97275 + 1131 1132 1133 1134 1135 + Eigenvalues -- -167.20473-167.20576-167.20672-167.20745-167.20784 + R1 1.43019 1.42157 1.41487 1.41033 1.40817 + R2 1.01170 1.01104 1.01076 1.01082 1.01116 + R3 1.01301 1.01317 1.01394 1.01514 1.01665 + R4 1.41865 1.41996 1.42094 1.42130 1.42115 + R5 1.01237 1.01215 1.01192 1.01173 1.01157 + R6 1.01022 1.01051 1.01065 1.01069 1.01066 + R7 1.01536 1.01555 1.01584 1.01613 1.01646 + A1 107.18068 107.67393 107.90476 107.91511 107.64986 + A2 108.34979 109.58067 110.40048 110.83544 110.92312 + A3 107.95574 108.33257 108.35979 108.05044 107.41827 + A4 110.81513 111.60977 112.18906 112.60008 112.83066 + A5 104.83634 105.28484 105.62695 105.96323 106.18476 + A6 108.99480 109.34426 109.77507 110.31601 110.84930 + A7 108.33060 108.29677 108.25507 108.21959 108.18516 + A8 111.74269 111.63080 111.64794 111.76179 111.94004 + A9 108.05391 107.89760 107.88930 107.97561 108.09182 + D1 -113.67231-105.67238 -97.67239 -89.67215 -81.67213 + D2 128.88114 135.79850 142.75679 149.64853 156.70748 + D3 2.59233 11.95482 20.57775 28.45703 35.58311 + D4 -114.85422-106.57429 -98.99307 -92.22229 -86.03728 + D5 153.67225 153.67225 153.67224 153.67237 153.67239 + D6 -87.40603 -87.68652 -87.71292 -87.56164 -87.33416 + D7 -91.45672 -90.25082 -89.21196 -88.17846 -87.38364 + D8 27.46500 28.39040 29.40287 30.58753 31.60981 + 1136 1137 1138 1139 1140 + Eigenvalues -- -167.20780-167.20731-167.20635-167.20494-167.20312 + R1 1.40790 1.40923 1.41200 1.41606 1.42130 + R2 1.01172 1.01237 1.01315 1.01398 1.01478 + R3 1.01827 1.01985 1.02128 1.02239 1.02305 + R4 1.42064 1.41982 1.41884 1.41780 1.41682 + R5 1.01157 1.01160 1.01170 1.01183 1.01199 + R6 1.01057 1.01046 1.01035 1.01024 1.01015 + R7 1.01678 1.01712 1.01746 1.01780 1.01812 + A1 107.21485 106.65710 106.03716 105.41214 104.84197 + A2 110.76148 110.49012 110.13380 109.75400 109.38733 + A3 106.60554 105.70412 104.76942 103.88015 103.11717 + A4 112.88736 112.83705 112.68806 112.46929 112.18920 + A5 106.34669 106.46904 106.58182 106.68806 106.79346 + A6 111.37465 111.86559 112.28437 112.60461 112.79734 + A7 108.15233 108.12615 108.09974 108.06965 108.03400 + A8 112.15789 112.39187 112.61783 112.81411 112.96161 + A9 108.24417 108.39202 108.52062 108.60656 108.63644 + D1 -73.67216 -65.67232 -57.67236 -49.67235 -41.67238 + D2 163.90949 171.24212 178.73199-173.60535-165.74188 + D3 42.26711 48.74716 55.15153 61.63668 68.33511 + D4 -80.15125 -74.33840 -68.44412 -62.29631 -55.73438 + D5 153.67235 153.67221 153.67223 153.67224 153.67222 + D6 -87.03617 -86.72806 -86.44696 -86.23849 -86.13353 + D7 -86.77048 -86.29793 -85.95564 -85.74326 -85.67037 + D8 32.52100 33.30180 33.92517 34.34601 34.52388 + 1141 1142 1143 1144 1145 + Eigenvalues -- -167.20098-167.19865-167.19630-167.19419-167.19258 + R1 1.42762 1.43480 1.44230 1.44951 1.45479 + R2 1.01550 1.01604 1.01636 1.01628 1.01598 + R3 1.02315 1.02258 1.02137 1.01962 1.01745 + R4 1.41597 1.41530 1.41469 1.41449 1.41419 + R5 1.01219 1.01246 1.01284 1.01339 1.01422 + R6 1.01009 1.01004 1.00998 1.00991 1.00979 + R7 1.01839 1.01857 1.01861 1.01846 1.01819 + A1 104.39050 104.13505 104.15723 104.48006 105.16639 + A2 109.05050 108.76659 108.51786 108.40558 108.33590 + A3 102.56233 102.31437 102.45382 103.14734 104.36267 + A4 111.84466 111.42807 110.93321 110.31469 109.60593 + A5 106.89099 106.96690 107.02200 107.01076 106.98608 + A6 112.82299 112.64529 112.29552 111.58037 110.75854 + A7 107.99555 107.95865 107.94010 107.93109 107.96665 + A8 113.04356 113.05131 112.98797 112.85663 112.67796 + A9 108.60769 108.53264 108.44098 108.35959 108.32192 + D1 -33.67234 -25.67236 -17.67235 -9.67235 -1.67234 + D2 -157.62164-149.18887-140.48639-131.23316-121.81885 + D3 75.36341 82.86062 90.93247 99.81012 109.46419 + D4 -48.58589 -40.65589 -31.88158 -21.75069 -10.68232 + D5 153.67226 153.67224 153.67228 153.67225 153.67226 + D6 -86.14458 -86.25886 -86.42523 -86.61371 -86.74614 + D7 -85.77577 -86.10223 -86.61827 -87.51835 -88.50990 + D8 34.40739 33.96667 33.28423 32.19569 31.07170 + 1146 1147 1148 1149 1150 + Eigenvalues -- -167.19166-167.19152-167.19204-167.19303-167.19430 + R1 1.45717 1.45608 1.45207 1.44631 1.43974 + R2 1.01571 1.01565 1.01584 1.01630 1.01665 + R3 1.01558 1.01382 1.01270 1.01197 1.01128 + R4 1.41375 1.41340 1.41294 1.41241 1.41184 + R5 1.01512 1.01632 1.01729 1.01797 1.01850 + R6 1.00964 1.00944 1.00931 1.00922 1.00922 + R7 1.01777 1.01731 1.01691 1.01659 1.01632 + A1 106.07413 107.14807 108.17443 109.09052 109.89889 + A2 108.31771 108.27933 108.24642 108.12905 108.12952 + A3 105.83697 107.37094 108.59560 109.42509 109.95111 + A4 108.89983 108.19484 107.75315 107.61293 107.64383 + A5 107.03184 107.05718 107.27879 107.59631 108.04701 + A6 109.90796 109.09567 108.57955 108.30371 108.27783 + A7 108.03219 108.11327 108.18566 108.24060 108.27217 + A8 112.48570 112.30306 112.15287 112.06484 112.01264 + A9 108.30865 108.33507 108.33766 108.33905 108.33560 + D1 6.32762 14.32761 22.32761 30.32762 38.32786 + D2 -112.44309-103.12771 -94.41313 -86.18264 -78.40096 + D3 119.56599 129.85694 139.82000 149.25024 158.35155 + D4 0.79528 12.40162 23.07927 32.73998 41.62273 + D5 153.67222 153.67222 153.67222 153.67224 153.67239 + D6 -86.83638 -86.86128 -86.90189 -86.91774 -86.93300 + D7 -89.37458 -90.18991 -90.43805 -90.28163 -89.74965 + D8 30.11682 29.27659 28.98784 29.12839 29.64496 + 1151 1152 1153 1154 1155 + Eigenvalues -- -167.19352-167.19220-167.19116-167.19061-167.19076 + R1 1.43792 1.44450 1.45048 1.45449 1.45588 + R2 1.01687 1.01632 1.01586 1.01558 1.01565 + R3 1.01090 1.01144 1.01225 1.01339 1.01500 + R4 1.41463 1.41506 1.41577 1.41647 1.41716 + R5 1.01937 1.01901 1.01830 1.01729 1.01620 + R6 1.00992 1.00998 1.01008 1.01029 1.01052 + R7 1.01851 1.01878 1.01907 1.01947 1.01988 + A1 110.14745 109.42232 108.53244 107.57486 106.52720 + A2 108.14162 108.19198 108.21096 108.28101 108.29222 + A3 110.00056 109.49213 108.62740 107.45123 105.96147 + A4 107.41247 107.34591 107.48686 107.90169 108.49223 + A5 107.79459 107.36985 106.98937 106.78405 106.66303 + A6 108.16165 108.21911 108.46611 108.95166 109.67433 + A7 107.79032 107.77511 107.73473 107.66841 107.59998 + A8 111.46989 111.47729 111.53599 111.64345 111.78914 + A9 107.63053 107.58329 107.56325 107.51111 107.46447 + D1 38.32765 30.32765 22.32762 14.32777 6.32775 + D2 -78.01522 -85.83373 -93.99983-102.66697-111.74987 + D3 158.56562 149.55652 140.03348 130.17238 119.91826 + D4 42.22275 33.39513 23.70603 13.17765 1.84064 + D5 161.67230 161.67227 161.67223 161.67226 161.67226 + D6 -80.42257 -80.48520 -80.50098 -80.54403 -80.56018 + D7 -82.22666 -82.72819 -82.97515 -82.74775 -82.18054 + D8 35.67847 35.11433 34.85164 35.03595 35.58702 + 1156 1157 1158 1159 1160 + Eigenvalues -- -167.19169-167.19336-167.19555-167.19798-167.20040 + R1 1.45378 1.44860 1.44155 1.43401 1.42672 + R2 1.01594 1.01626 1.01646 1.01623 1.01578 + R3 1.01704 1.01922 1.02121 1.02247 1.02317 + R4 1.41773 1.41820 1.41854 1.41915 1.41971 + R5 1.01517 1.01435 1.01374 1.01335 1.01306 + R6 1.01074 1.01092 1.01102 1.01109 1.01114 + R7 1.02028 1.02057 1.02071 1.02062 1.02042 + A1 105.56169 104.82790 104.38829 104.32522 104.50777 + A2 108.31346 108.38629 108.53100 108.76312 109.05310 + A3 104.45515 103.25278 102.46896 102.35962 102.56986 + A4 109.18655 109.86750 110.46418 110.94810 111.38255 + A5 106.63809 106.64914 106.65753 106.60068 106.54240 + A6 110.53272 111.35830 112.04497 112.42080 112.63413 + A7 107.54481 107.51912 107.52838 107.56398 107.60627 + A8 111.94988 112.09807 112.21871 112.27901 112.28721 + A9 107.43110 107.43910 107.50613 107.60871 107.70453 + D1 -1.67233 -9.67239 -17.67235 -25.67232 -33.67223 + D2 -121.11719-130.48649-139.66568-148.37584-156.86342 + D3 109.74249 100.07637 91.05603 82.99455 75.42633 + D4 -9.70237 -20.73773 -30.93729 -39.70897 -47.76486 + D5 161.67227 161.67224 161.67225 161.67231 161.67236 + D6 -80.54354 -80.46527 -80.30832 -80.12529 -79.97606 + D7 -81.32329 -80.39616 -79.56364 -79.06020 -78.68787 + D8 36.46090 37.46633 38.45579 39.14220 39.66370 + 1161 1162 1163 1164 1165 + Eigenvalues -- -167.20261-167.20446-167.20589-167.20683-167.20729 + R1 1.42031 1.41497 1.41094 1.40812 1.40668 + R2 1.01508 1.01421 1.01334 1.01253 1.01176 + R3 1.02328 1.02278 1.02157 1.02007 1.01842 + R4 1.42047 1.42136 1.42225 1.42314 1.42385 + R5 1.01287 1.01269 1.01259 1.01250 1.01247 + R6 1.01117 1.01121 1.01128 1.01136 1.01143 + R7 1.02011 1.01976 1.01935 1.01898 1.01861 + A1 104.91660 105.46052 106.08264 106.72333 107.29097 + A2 109.41724 109.82438 110.22076 110.61288 110.95026 + A3 103.13379 103.91734 104.82768 105.80035 106.73330 + A4 111.71508 112.01949 112.25086 112.42113 112.50633 + A5 106.44457 106.34946 106.23722 106.11726 106.00456 + A6 112.59617 112.39848 112.08207 111.68336 111.21107 + A7 107.64768 107.67955 107.70783 107.72489 107.73584 + A8 112.23012 112.12001 111.95723 111.77523 111.57712 + A9 107.76982 107.77938 107.73109 107.63322 107.50249 + D1 -41.67219 -49.67217 -57.67219 -65.67237 -73.67237 + D2 -164.95500-172.83287 179.49385 171.96542 164.57378 + D3 68.40171 61.73430 55.28382 48.95842 42.56396 + D4 -54.88110 -61.42641 -67.55014 -73.40379 -79.18989 + D5 161.67239 161.67242 161.67240 161.67225 161.67224 + D6 -79.90276 -79.93489 -80.07071 -80.28482 -80.55078 + D7 -78.60557 -78.65127 -78.85498 -79.16915 -79.58114 + D8 39.81928 39.74142 39.40191 38.87378 38.19584 + 1166 1167 1168 1169 1170 + Eigenvalues -- -167.20728-167.20684-167.20606-167.20506-167.20403 + R1 1.40686 1.40899 1.41347 1.42054 1.42954 + R2 1.01112 1.01070 1.01060 1.01092 1.01167 + R3 1.01673 1.01514 1.01385 1.01306 1.01293 + R4 1.42429 1.42434 1.42389 1.42292 1.42152 + R5 1.01251 1.01261 1.01278 1.01299 1.01323 + R6 1.01147 1.01146 1.01138 1.01121 1.01093 + R7 1.01826 1.01795 1.01767 1.01746 1.01728 + A1 107.73741 108.00567 108.01076 107.70971 107.16130 + A2 111.16066 111.14118 110.76554 109.90734 108.58198 + A3 107.55799 108.18549 108.48942 108.34878 107.78436 + A4 112.47590 112.28917 111.91473 111.32184 110.51683 + A5 105.85887 105.64719 105.34985 104.95964 104.53260 + A6 110.69588 110.16255 109.65451 109.22248 108.90569 + A7 107.74680 107.76416 107.78820 107.81676 107.84530 + A8 111.38672 111.22506 111.11540 111.08692 111.16897 + A9 107.36019 107.23084 107.14073 107.12532 107.23754 + D1 -81.67238 -89.67236 -97.67241-105.67237-113.67240 + D2 157.32196 150.21723 143.22411 136.28560 129.30145 + D3 35.93698 28.85210 21.00765 12.17412 2.49961 + D4 -85.06868 -91.25831 -98.09583-105.86791-114.52654 + D5 161.67223 161.67224 161.67221 161.67224 161.67223 + D6 -80.82501 -81.06220 -81.21813 -81.23555 -81.03676 + D7 -80.13557 -80.87383 -81.79787 -82.88787 -84.03691 + D8 37.36719 36.39173 35.31178 34.20433 33.25410 + 1171 1172 1173 1174 1175 + Eigenvalues -- -167.20313-167.20245-167.20199-167.20168-167.20145 + R1 1.43866 1.44621 1.45148 1.45457 1.45656 + R2 1.01268 1.01367 1.01452 1.01524 1.01584 + R3 1.01338 1.01410 1.01479 1.01531 1.01553 + R4 1.41990 1.41830 1.41685 1.41562 1.41470 + R5 1.01354 1.01396 1.01447 1.01502 1.01560 + R6 1.01056 1.01013 1.00971 1.00932 1.00899 + R7 1.01712 1.01693 1.01668 1.01640 1.01612 + A1 106.54567 106.00562 105.59730 105.34113 105.13203 + A2 107.05321 105.65817 104.62176 103.97825 103.60606 + A3 107.02580 106.34786 105.89435 105.66274 105.49413 + A4 109.58169 108.63222 107.76841 107.06380 106.49732 + A5 104.15845 103.87943 103.68402 103.56439 103.40535 + A6 108.74880 108.72542 108.78187 108.88713 108.95660 + A7 107.87014 107.89257 107.92131 107.96043 107.99666 + A8 111.35491 111.60335 111.86344 112.09885 112.28696 + A9 107.50462 107.90471 108.38490 108.89559 109.36032 + D1 -121.67237-129.67239-137.67238-145.67214-153.67235 + D2 122.12317 114.71464 107.11394 99.34269 91.56414 + D3 -7.42821 -17.05909 -26.16141 -34.76939 -43.17419 + D4 -123.63267-132.67206-141.37509-149.75457-157.93769 + D5 161.67225 161.67225 161.67227 161.67235 161.67227 + D6 -80.59243 -79.94794 -79.18811 -78.39080 -77.67395 + D7 -85.06730 -85.89579 -86.52770 -86.96227 -87.38808 + D8 32.66802 32.48402 32.61192 32.97459 33.26569 + 1176 1177 1178 1179 1180 + Eigenvalues -- -167.20125-167.20102-167.20074-167.20040-167.20004 + R1 1.45703 1.45667 1.45550 1.45395 1.45161 + R2 1.01622 1.01647 1.01633 1.01606 1.01539 + R3 1.01565 1.01553 1.01541 1.01515 1.01477 + R4 1.41397 1.41353 1.41334 1.41334 1.41367 + R5 1.01608 1.01644 1.01667 1.01660 1.01634 + R6 1.00877 1.00863 1.00859 1.00862 1.00873 + R7 1.01587 1.01564 1.01545 1.01536 1.01528 + A1 104.97194 104.97046 104.96408 105.21027 105.56703 + A2 103.61277 103.80357 104.16290 104.61683 105.08387 + A3 105.46071 105.48321 105.57726 105.67285 105.84664 + A4 106.16305 105.97305 106.01986 106.18144 106.51525 + A5 103.28719 103.25854 103.25542 103.40443 103.68942 + A6 109.04988 109.16179 109.24183 109.36097 109.46237 + A7 108.04324 108.08087 108.11464 108.12275 108.09586 + A8 112.42392 112.52625 112.59536 112.63701 112.65718 + A9 109.76412 110.11262 110.36468 110.54617 110.60465 + D1 -161.67236-169.67238-177.67240 174.32765 166.32764 + D2 83.64358 75.60580 67.49980 59.23937 50.86594 + D3 -51.26571 -59.16979 -66.93256 -74.55858 -82.03934 + D4 -165.94977-173.89161 178.23964 170.35314 162.49896 + D5 161.67226 161.67224 161.67222 161.67225 161.67224 + D6 -77.05225 -76.52377 -76.13809 -75.87593 -75.80766 + D7 -87.64258 -87.71732 -87.66343 -87.36140 -86.82293 + D8 33.63290 34.08667 34.52626 35.09042 35.69717 + 1181 1182 1183 1184 1185 + Eigenvalues -- -167.19968-167.19939-167.19922-167.19922-167.19941 + R1 1.44850 1.44458 1.43951 1.43354 1.42677 + R2 1.01456 1.01355 1.01258 1.01182 1.01132 + R3 1.01428 1.01365 1.01303 1.01229 1.01154 + R4 1.41402 1.41471 1.41532 1.41610 1.41669 + R5 1.01584 1.01518 1.01445 1.01382 1.01335 + R6 1.00889 1.00912 1.00939 1.00971 1.01003 + R7 1.01530 1.01542 1.01560 1.01595 1.01618 + A1 106.17257 106.95689 107.91751 108.99546 110.07157 + A2 105.62524 106.09519 106.59529 107.02793 107.52156 + A3 106.06437 106.31563 106.61602 106.96685 107.43682 + A4 106.95925 107.48972 108.07274 108.69774 109.31941 + A5 104.16865 104.82778 105.67137 106.61465 107.61411 + A6 109.61614 109.78000 110.05014 110.29120 110.58300 + A7 108.05671 107.95354 107.85809 107.70201 107.59280 + A8 112.65503 112.62150 112.57290 112.47624 112.36486 + A9 110.57862 110.39809 110.15455 109.76454 109.37589 + D1 158.32760 150.32765 142.32766 134.32763 126.32766 + D2 42.28880 33.55500 24.54571 15.44270 6.18388 + D3 -89.32109 -96.49002-103.47040-110.31883-116.93449 + D4 154.64010 146.73734 138.74766 130.79623 122.92174 + D5 161.67218 161.67222 161.67223 161.67219 161.67222 + D6 -75.86956 -76.19128 -76.59483 -77.25037 -77.87582 + D7 -85.97193 -84.84574 -83.39433 -81.77836 -80.02174 + D8 36.48633 37.29075 38.33861 39.29908 40.43022 + 1186 1187 1188 1189 1190 + Eigenvalues -- -167.19971-167.20004-167.20028-167.20030-167.20005 + R1 1.42025 1.41402 1.41002 1.40724 1.40730 + R2 1.01128 1.01145 1.01200 1.01266 1.01348 + R3 1.01076 1.00989 1.00916 1.00842 1.00808 + R4 1.41718 1.41754 1.41763 1.41757 1.41713 + R5 1.01327 1.01349 1.01408 1.01490 1.01588 + R6 1.01031 1.01058 1.01072 1.01082 1.01080 + R7 1.01650 1.01668 1.01677 1.01692 1.01689 + A1 111.08866 112.00954 112.63879 113.15524 113.23814 + A2 107.94453 108.43491 108.73387 109.01883 109.08446 + A3 107.96405 108.66185 109.28988 109.98586 110.43831 + A4 109.84244 110.29349 110.47731 110.53579 110.28487 + A5 108.47783 109.22656 109.65245 109.90394 109.89406 + A6 110.72443 110.79470 110.64354 110.39758 110.01455 + A7 107.48936 107.41866 107.40352 107.39343 107.44060 + A8 112.23690 112.09767 111.97733 111.85608 111.76811 + A9 108.97313 108.60251 108.32192 108.07645 107.91842 + D1 118.32764 110.32767 102.32764 94.32766 86.32763 + D2 -2.82000 -11.66690 -19.87866 -27.77647 -35.12545 + D3 -123.48533-129.76861-136.38105-142.94675-150.25799 + D4 115.36703 108.23683 101.41265 94.94912 88.28893 + D5 161.67220 161.67224 161.67222 161.67225 161.67223 + D6 -78.51970 -79.10416 -79.52806 -79.90432 -80.11798 + D7 -78.54020 -77.26409 -76.70535 -76.51398 -76.94631 + D8 41.26790 41.95951 42.09436 41.90945 41.26349 + 1191 1192 1193 1194 1195 + Eigenvalues -- -167.19950-167.19867-167.19759-167.19633-167.19494 + R1 1.40928 1.41311 1.41877 1.42487 1.43137 + R2 1.01449 1.01545 1.01646 1.01703 1.01717 + R3 1.00799 1.00823 1.00889 1.00957 1.01023 + R4 1.41653 1.41576 1.41511 1.41460 1.41447 + R5 1.01690 1.01798 1.01877 1.01935 1.01957 + R6 1.01071 1.01055 1.01033 1.01014 1.01000 + R7 1.01703 1.01718 1.01745 1.01778 1.01809 + A1 113.16061 112.74491 112.15765 111.50408 110.85553 + A2 108.97559 108.77853 108.42595 108.23178 108.12181 + A3 110.75097 110.80805 110.67877 110.50901 110.31141 + A4 109.90363 109.32123 108.70128 108.10541 107.65871 + A5 109.75203 109.43158 109.04393 108.62712 108.19353 + A6 109.60290 109.21850 108.79741 108.50229 108.26152 + A7 107.49645 107.56086 107.64580 107.71723 107.77100 + A8 111.69270 111.62149 111.57585 111.52615 111.48703 + A9 107.81101 107.72181 107.69694 107.66707 107.64911 + D1 78.32763 70.32764 62.32765 54.32767 46.32767 + D2 -42.27816 -49.24808 -56.14425 -63.22312 -70.46623 + D3 -157.98884-166.34706-175.15448 176.08015 167.36049 + D4 81.40537 74.07722 66.37362 58.52937 50.56659 + D5 161.67224 161.67224 161.67225 161.67227 161.67227 + D6 -80.25715 -80.36644 -80.37031 -80.39098 -80.40208 + D7 -77.63198 -78.62072 -79.70054 -80.69673 -81.57821 + D8 40.43864 39.34060 38.25690 37.24003 36.34744 + 1196 1197 1198 1199 1200 + Eigenvalues -- -167.19352-167.19251-167.19401-167.19546-167.19679 + R1 1.43803 1.43585 1.42933 1.42299 1.41705 + R2 1.01686 1.01707 1.01752 1.01737 1.01674 + R3 1.01085 1.01043 1.00997 1.00926 1.00862 + R4 1.41459 1.41806 1.41784 1.41818 1.41884 + R5 1.01948 1.02034 1.02042 1.02016 1.01958 + R6 1.00993 1.01082 1.01087 1.01104 1.01126 + R7 1.01844 1.02067 1.02021 1.01975 1.01932 + A1 110.15385 110.39322 111.02315 111.64356 112.26463 + A2 108.11350 108.24023 108.27734 108.37927 108.60642 + A3 109.99632 110.11691 110.36766 110.59775 110.77889 + A4 107.37278 107.12322 107.39383 107.80249 108.34231 + A5 107.77960 107.57652 108.01493 108.44427 108.85699 + A6 108.16590 107.98452 108.09636 108.30724 108.62585 + A7 107.78742 107.29747 107.27691 107.21256 107.14181 + A8 111.46533 110.82669 110.88103 110.93098 110.98860 + A9 107.61145 106.83304 106.86871 106.91754 106.96499 + D1 38.32766 38.32761 46.32781 54.32772 62.32784 + D2 -77.99219 -77.55278 -70.04153 -62.72885 -55.62853 + D3 158.54696 158.91599 167.63380 176.37880-174.83066 + D4 42.22711 43.03559 51.26446 59.32223 67.21297 + D5 161.67226 169.67231 169.67237 169.67226 169.67237 + D6 -80.45021 -74.03440 -73.97446 -73.92669 -73.88003 + D7 -82.26264 -74.71863 -74.01190 -73.18222 -72.22394 + D8 35.61489 41.57467 42.34128 43.21884 44.22365 + 1201 1202 1203 1204 1205 + Eigenvalues -- -167.19791-167.19879-167.19938-167.19967-167.19969 + R1 1.41195 1.40813 1.40620 1.40682 1.40970 + R2 1.01572 1.01453 1.01344 1.01257 1.01180 + R3 1.00803 1.00774 1.00786 1.00834 1.00901 + R4 1.41990 1.42090 1.42185 1.42236 1.42266 + R5 1.01872 1.01770 1.01657 1.01562 1.01483 + R6 1.01149 1.01168 1.01181 1.01183 1.01177 + R7 1.01890 1.01862 1.01842 1.01828 1.01814 + A1 112.81633 113.19334 113.34175 113.13137 112.66214 + A2 108.88174 109.14775 109.27156 109.15725 108.86350 + A3 110.89505 110.84917 110.60147 110.06934 109.43419 + A4 108.91538 109.42872 109.81072 109.95432 109.87902 + A5 109.22129 109.46685 109.59803 109.56450 109.25864 + A6 108.95161 109.34208 109.73401 110.02858 110.24180 + A7 107.05346 106.98620 106.94817 106.92633 106.93476 + A8 111.03599 111.08663 111.14160 111.21712 111.29794 + A9 107.01155 107.10716 107.24563 107.43312 107.67986 + D1 70.32766 78.32764 86.32783 94.32771 102.32763 + D2 -48.55727 -41.48567 -34.28429 -26.71776 -18.73969 + D3 -166.11122-157.71008-149.83331-142.75441-136.09278 + D4 75.00386 82.47662 89.55457 96.20013 102.83991 + D5 169.67227 169.67225 169.67236 169.67221 169.67221 + D6 -73.85048 -73.74819 -73.57499 -73.32244 -72.97702 + D7 -71.27426 -70.43786 -69.79780 -69.56138 -69.85332 + D8 45.20299 46.14171 46.95486 47.44397 47.49744 + 1206 1207 1208 1209 1210 + Eigenvalues -- -167.19952-167.19927-167.19905-167.19895-167.19902 + R1 1.41428 1.42015 1.42670 1.43310 1.43884 + R2 1.01125 1.01098 1.01106 1.01151 1.01229 + R3 1.00979 1.01060 1.01141 1.01219 1.01294 + R4 1.42268 1.42240 1.42188 1.42120 1.42041 + R5 1.01430 1.01410 1.01425 1.01472 1.01538 + R6 1.01164 1.01144 1.01118 1.01088 1.01058 + R7 1.01798 1.01778 1.01753 1.01728 1.01708 + A1 111.96761 111.08731 110.06876 108.99733 107.94507 + A2 108.49018 108.06449 107.60667 107.15164 106.68154 + A3 108.77172 108.14749 107.60805 107.15352 106.77457 + A4 109.61824 109.19325 108.64800 108.04388 107.43781 + A5 108.73318 108.00758 107.11950 106.16728 105.25353 + A6 110.34077 110.29769 110.13379 109.90561 109.66760 + A7 106.97504 107.04766 107.15341 107.27587 107.39992 + A8 111.38207 111.46766 111.54701 111.60616 111.64520 + A9 107.98752 108.35002 108.74713 109.12956 109.45413 + D1 110.32765 118.32764 126.32764 134.32765 142.32767 + D2 -10.37261 -1.63211 7.37588 16.47050 25.49971 + D3 -129.62157-123.18922-116.68312-110.03379-103.23222 + D4 109.67818 116.85104 124.36512 132.10905 139.93982 + D5 169.67222 169.67221 169.67220 169.67221 169.67223 + D6 -72.53591 -72.00577 -71.41339 -70.83609 -70.33682 + D7 -70.60728 -71.78844 -73.28740 -74.89737 -76.42948 + D8 47.18458 46.53358 45.62701 44.59433 43.56147 + 1211 1212 1213 1214 1215 + Eigenvalues -- -167.19923-167.19955-167.19991-167.20026-167.20054 + R1 1.44360 1.44737 1.45028 1.45243 1.45412 + R2 1.01325 1.01425 1.01512 1.01575 1.01615 + R3 1.01365 1.01430 1.01489 1.01536 1.01574 + R4 1.41960 1.41886 1.41828 1.41788 1.41773 + R5 1.01611 1.01677 1.01724 1.01750 1.01752 + R6 1.01031 1.01007 1.00988 1.00975 1.00968 + R7 1.01695 1.01692 1.01699 1.01711 1.01733 + A1 106.99971 106.21944 105.64000 105.27496 105.05589 + A2 106.20164 105.69700 105.18612 104.67504 104.19387 + A3 106.44889 106.15636 105.89525 105.67269 105.47936 + A4 106.86858 106.36091 105.93945 105.62401 105.47473 + A5 104.45781 103.83452 103.39873 103.14643 103.00080 + A6 109.46188 109.30714 109.19806 109.12659 109.03932 + A7 107.50829 107.59360 107.64089 107.66979 107.65054 + A8 111.66482 111.66500 111.65359 111.62907 111.60345 + A9 109.68344 109.80331 109.79954 109.70699 109.49952 + D1 150.32767 158.32762 166.32763 174.32761-177.67240 + D2 34.36872 43.03909 51.51922 59.82708 68.04030 + D3 -96.27070 -89.16698 -81.91415 -74.51095 -66.99430 + D4 147.77035 155.54448 163.27745 170.98851 178.71840 + D5 169.67224 169.67217 169.67219 169.67218 169.67219 + D6 -69.97370 -69.77077 -69.75161 -69.86184 -70.14524 + D7 -77.75523 -78.80264 -79.55707 -80.02688 -80.30008 + D8 42.59884 41.75442 41.01913 40.43910 39.88249 + 1216 1217 1218 1219 1220 + Eigenvalues -- -167.20076-167.20090-167.20100-167.20109-167.20126 + R1 1.45535 1.45576 1.45562 1.45397 1.45099 + R2 1.01625 1.01611 1.01584 1.01532 1.01472 + R3 1.01592 1.01607 1.01601 1.01570 1.01521 + R4 1.41780 1.41816 1.41868 1.41959 1.42063 + R5 1.01728 1.01698 1.01639 1.01587 1.01527 + R6 1.00968 1.00978 1.00998 1.01025 1.01062 + R7 1.01756 1.01782 1.01821 1.01844 1.01880 + A1 105.02332 105.00823 105.12897 105.28268 105.54657 + A2 103.78225 103.59531 103.58023 103.91962 104.61621 + A3 105.32792 105.20230 105.15206 105.20066 105.42691 + A4 105.42117 105.63718 105.99931 106.58307 107.35006 + A5 103.00162 103.03672 103.13319 103.26206 103.40543 + A6 108.96708 108.86403 108.78317 108.69139 108.62123 + A7 107.62483 107.59712 107.52370 107.49107 107.44557 + A8 111.55356 111.48413 111.39502 111.25022 111.07424 + A9 109.23140 108.87316 108.43392 107.95946 107.45244 + D1 -169.67239-161.67235-153.67239-145.67239-137.67237 + D2 76.13997 84.15780 92.06882 99.88843 107.59638 + D3 -59.32901 -51.54226 -43.55999 -35.32225 -26.70139 + D4 -173.51666-165.71211-157.81878-149.76143-141.43264 + D5 169.67221 169.67226 169.67224 169.67224 169.67226 + D6 -70.52095 -71.01833 -71.65197 -72.33077 -73.06915 + D7 -80.35444 -80.25715 -80.01250 -79.63019 -79.13046 + D8 39.45240 39.05226 38.66329 38.36679 38.12813 + 1221 1222 1223 1224 1225 + Eigenvalues -- -167.20159-167.20217-167.20303-167.20408-167.20512 + R1 1.44571 1.43820 1.42889 1.41944 1.41238 + R2 1.01383 1.01283 1.01170 1.01096 1.01056 + R3 1.01443 1.01363 1.01310 1.01323 1.01409 + R4 1.42201 1.42348 1.42510 1.42648 1.42755 + R5 1.01474 1.01431 1.01401 1.01372 1.01356 + R6 1.01103 1.01144 1.01180 1.01209 1.01227 + R7 1.01898 1.01919 1.01927 1.01935 1.01955 + A1 105.94246 106.52279 107.17432 107.83449 108.11919 + A2 105.74055 107.22015 108.83682 110.22967 111.06419 + A3 105.91437 106.70146 107.61648 108.36214 108.58525 + A4 108.25228 109.25386 110.20245 111.04936 111.60190 + A5 103.61876 103.89855 104.29646 104.76135 105.12812 + A6 108.57182 108.59528 108.71702 109.02723 109.41079 + A7 107.40518 107.37960 107.35564 107.33851 107.31801 + A8 110.87070 110.67896 110.54169 110.47678 110.51890 + A9 106.98154 106.60809 106.38453 106.31106 106.34554 + D1 -129.67242-121.67235-113.67235-105.67235 -97.67235 + D2 115.17890 122.58098 129.79998 136.76905 143.81683 + D3 -17.53728 -7.73280 2.43974 12.44260 21.36545 + D4 -132.68596-123.47947-114.08794-105.11599 -97.14536 + D5 169.67224 169.67227 169.67227 169.67227 169.67227 + D6 -73.77039 -74.33489 -74.68777 -74.81895 -74.76741 + D7 -78.46634 -77.62396 -76.59350 -75.39779 -74.40653 + D8 38.09103 38.36887 39.04647 40.11099 41.15380 + 1226 1227 1228 1229 1230 + Eigenvalues -- -167.20596-167.20645-167.20650-167.20606-167.20512 + R1 1.40766 1.40576 1.40567 1.40714 1.41007 + R2 1.01066 1.01111 1.01182 1.01266 1.01356 + R3 1.01542 1.01710 1.01885 1.02051 1.02193 + R4 1.42809 1.42802 1.42764 1.42702 1.42625 + R5 1.01337 1.01326 1.01325 1.01329 1.01339 + R6 1.01238 1.01240 1.01238 1.01235 1.01231 + R7 1.01969 1.02004 1.02041 1.02078 1.02118 + A1 108.16912 107.84818 107.37625 106.80117 106.16708 + A2 111.44219 111.39471 111.10270 110.71349 110.27436 + A3 108.37450 107.72866 106.87664 105.92366 104.94025 + A4 111.96747 112.09998 112.09319 111.97579 111.76518 + A5 105.46844 105.65799 105.72821 105.80068 105.88670 + A6 109.94701 110.42773 110.89165 111.34264 111.72991 + A7 107.33405 107.34082 107.35376 107.36663 107.36924 + A8 110.62334 110.76757 110.93305 111.09482 111.24138 + A9 106.47961 106.62338 106.75689 106.87193 106.94670 + D1 -89.67219 -81.67220 -73.67230 -65.67239 -57.67239 + D2 150.76955 157.99399 165.38733 172.85671-179.55065 + D3 29.36208 36.34494 42.86791 49.19817 55.48431 + D4 -90.19619 -83.98887 -78.07246 -72.27272 -66.39395 + D5 169.67236 169.67232 169.67224 169.67221 169.67221 + D6 -74.54359 -74.29165 -74.03596 -73.80315 -73.63201 + D7 -73.43423 -72.80631 -72.41798 -72.10359 -71.87566 + D8 42.34983 43.22973 43.87382 44.42105 44.82012 + 1231 1232 1233 1234 1235 + Eigenvalues -- -167.20367-167.20176-167.19948-167.19696-167.19444 + R1 1.41426 1.41965 1.42613 1.43342 1.44109 + R2 1.01447 1.01530 1.01595 1.01633 1.01639 + R3 1.02295 1.02346 1.02331 1.02243 1.02090 + R4 1.42547 1.42476 1.42415 1.42367 1.42321 + R5 1.01352 1.01368 1.01388 1.01416 1.01457 + R6 1.01228 1.01226 1.01225 1.01223 1.01216 + R7 1.02158 1.02197 1.02231 1.02254 1.02264 + A1 105.55353 105.02840 104.66242 104.54129 104.70468 + A2 109.83730 109.42670 109.06725 108.77252 108.54558 + A3 104.01284 103.21965 102.65737 102.43448 102.65746 + A4 111.49646 111.18456 110.83512 110.44431 109.97577 + A5 105.97581 106.06768 106.16138 106.22992 106.28034 + A6 112.02621 112.19780 112.20873 112.01686 111.59365 + A7 107.35516 107.32359 107.27468 107.21648 107.16348 + A8 111.35947 111.43760 111.46719 111.44697 111.37968 + A9 106.96281 106.91488 106.81131 106.67733 106.55890 + D1 -49.67236 -41.67238 -33.67234 -25.67236 -17.67239 + D2 -171.81387-163.90020-155.76937-147.35396-138.60934 + D3 61.89588 68.55615 75.60125 83.17879 91.41386 + D4 -60.24564 -53.67167 -46.49579 -38.50281 -29.52309 + D5 169.67224 169.67222 169.67226 169.67224 169.67221 + D6 -73.55640 -73.59028 -73.72805 -73.93490 -74.14478 + D7 -71.74493 -71.72479 -71.83436 -72.13213 -72.63912 + D8 45.02643 45.01271 44.76533 44.26073 43.54389 + 1236 1237 1238 1239 1240 + Eigenvalues -- -167.19217-167.19047-167.18953-167.18941-167.19001 + R1 1.44784 1.45313 1.45469 1.45315 1.44843 + R2 1.01619 1.01585 1.01555 1.01560 1.01595 + R3 1.01889 1.01663 1.01450 1.01301 1.01186 + R4 1.42260 1.42209 1.42120 1.42031 1.41920 + R5 1.01515 1.01600 1.01710 1.01813 1.01916 + R6 1.01203 1.01181 1.01156 1.01127 1.01102 + R7 1.02256 1.02228 1.02196 1.02160 1.02129 + A1 105.19927 105.99064 106.98294 107.98530 108.92530 + A2 108.39309 108.29970 108.30026 108.23916 108.29519 + A3 103.35536 104.57431 106.11293 107.50702 108.72475 + A4 109.45829 108.78195 108.12345 107.61492 107.24328 + A5 106.29568 106.29615 106.35399 106.51826 106.80764 + A6 111.01711 110.12783 109.34006 108.66856 108.25529 + A7 107.14046 107.13338 107.17429 107.20948 107.26748 + A8 111.27576 111.15070 111.01273 110.90992 110.83812 + A9 106.48871 106.49202 106.54671 106.61738 106.69014 + D1 -9.67241 -1.67236 6.32766 14.32765 22.32777 + D2 -129.64433-120.23405-111.00784-102.06092 -93.54565 + D3 100.36227 110.07281 120.32216 130.43083 140.41380 + D4 -19.60965 -8.48888 2.98665 14.04226 24.54037 + D5 169.67225 169.67223 169.67225 169.67225 169.67227 + D6 -74.29802 -74.36477 -74.34892 -74.29875 -74.21653 + D7 -73.29239 -74.20472 -74.93221 -75.35734 -75.41780 + D8 42.73735 41.75827 41.04662 40.67166 40.69340 + 1241 1242 1243 1244 1245 + Eigenvalues -- -167.19111-167.19251-167.19128-167.18979-167.18859 + R1 1.44259 1.43600 1.43394 1.44053 1.44699 + R2 1.01656 1.01719 1.01752 1.01666 1.01612 + R3 1.01104 1.01044 1.00994 1.01051 1.01139 + R4 1.41850 1.41796 1.42193 1.42244 1.42343 + R5 1.01993 1.02031 1.02105 1.02064 1.01995 + R6 1.01086 1.01082 1.01173 1.01183 1.01201 + R7 1.02094 1.02056 1.02261 1.02300 1.02321 + A1 109.73495 110.40808 110.63900 110.04676 109.26934 + A2 108.24319 108.20803 108.29585 108.33773 108.29307 + A3 109.55715 110.04916 110.20109 109.72594 108.81542 + A4 107.07903 107.14779 106.92049 106.88263 107.01263 + A5 107.14258 107.55670 107.34518 106.86406 106.50958 + A6 108.00295 107.98669 107.69305 107.76572 107.91090 + A7 107.29234 107.29922 106.82471 106.83537 106.83512 + A8 110.81527 110.83595 110.16576 110.11121 110.10343 + A9 106.76449 106.82352 106.00346 105.86678 105.79922 + D1 30.32767 38.32783 38.32766 30.32765 22.32761 + D2 -85.33840 -77.55757 -77.00155 -84.83550 -92.89455 + D3 149.84616 158.82198 159.20359 150.29161 140.71411 + D4 34.18009 42.93658 43.87438 35.12846 25.49194 + D5 169.67223 169.67238 177.67227 177.67225 177.67222 + D6 -74.12554 -74.03975 -67.62655 -67.80897 -67.89248 + D7 -75.23608 -74.72805 -67.23175 -67.77128 -68.04712 + D8 40.96614 41.55982 47.46943 46.74750 46.38818 + 1246 1247 1248 1249 1250 + Eigenvalues -- -167.18793-167.18800-167.18893-167.19066-167.19299 + R1 1.45141 1.45338 1.45189 1.44716 1.44032 + R2 1.01563 1.01552 1.01574 1.01611 1.01640 + R3 1.01250 1.01415 1.01627 1.01861 1.02080 + R4 1.42454 1.42567 1.42664 1.42737 1.42790 + R5 1.01890 1.01777 1.01668 1.01580 1.01517 + R6 1.01230 1.01263 1.01295 1.01319 1.01334 + R7 1.02354 1.02385 1.02415 1.02437 1.02444 + A1 108.42326 107.42326 106.43245 105.59950 105.04156 + A2 108.32492 108.31789 108.33366 108.40166 108.54345 + A3 107.65891 106.18890 104.68153 103.43822 102.67373 + A4 107.38620 107.90775 108.51614 109.11081 109.62617 + A5 106.24260 106.06599 105.99110 105.97153 105.95651 + A6 108.35297 109.01046 109.81930 110.62504 111.27904 + A7 106.81745 106.80348 106.80246 106.82830 106.88191 + A8 110.13961 110.21583 110.31694 110.42120 110.51245 + A9 105.69778 105.59976 105.52557 105.51220 105.58177 + D1 14.32780 6.32774 -1.67231 -9.67240 -17.67236 + D2 -101.45003-110.37110-119.57263-128.81164-137.85079 + D3 130.88831 120.63983 110.42004 100.64204 91.58213 + D4 15.11048 3.94099 -7.48028 -18.49720 -28.59631 + D5 177.67222 177.67224 177.67224 177.67221 177.67225 + D6 -68.00326 -68.08811 -68.12566 -68.07542 -67.91829 + D7 -67.95461 -67.55982 -66.89054 -66.12414 -65.44929 + D8 46.36991 46.67983 47.31156 48.12822 48.96017 + 1251 1252 1253 1254 1255 + Eigenvalues -- -167.19561-167.19823-167.20060-167.20257-167.20406 + R1 1.43270 1.42527 1.41871 1.41283 1.40820 + R2 1.01643 1.01616 1.01559 1.01464 1.01369 + R3 1.02250 1.02359 1.02388 1.02351 1.02256 + R4 1.42832 1.42868 1.42913 1.43004 1.43067 + R5 1.01474 1.01444 1.01431 1.01405 1.01398 + R6 1.01341 1.01342 1.01340 1.01340 1.01339 + R7 1.02432 1.02407 1.02372 1.02323 1.02284 + A1 104.79807 104.83975 105.17061 105.64181 106.31118 + A2 108.76734 109.04851 109.41292 109.83650 110.36100 + A3 102.43285 102.61070 103.16842 104.02266 105.03585 + A4 110.05407 110.44332 110.76157 111.14415 111.40899 + A5 105.91886 105.87203 105.75493 105.68365 105.57713 + A6 111.70643 111.94339 111.90926 111.82177 111.49194 + A7 106.95294 107.02458 107.06972 107.10880 107.09108 + A8 110.57552 110.60468 110.59830 110.54875 110.47504 + A9 105.71983 105.88020 106.02743 106.11302 106.14505 + D1 -25.67237 -33.67235 -41.67236 -49.67234 -57.67239 + D2 -146.57213-155.04493-163.11059-171.17630-178.85923 + D3 83.29016 75.62220 68.55960 61.95086 55.71336 + D4 -37.60959 -45.75039 -52.87863 -59.55310 -65.47348 + D5 177.67224 177.67225 177.67221 177.67225 177.67221 + D6 -67.68421 -67.43979 -67.24341 -67.14556 -67.15555 + D7 -64.96796 -64.62760 -64.58834 -64.48340 -64.65824 + D8 49.67559 50.26037 50.49604 50.69878 50.51400 + 1256 1257 1258 1259 1260 + Eigenvalues -- -167.20502-167.20545-167.20537-167.20484-167.20395 + R1 1.40585 1.40424 1.40416 1.40604 1.41040 + R2 1.01274 1.01183 1.01104 1.01047 1.01026 + R3 1.02097 1.01924 1.01740 1.01565 1.01412 + R4 1.43133 1.43188 1.43227 1.43226 1.43179 + R5 1.01390 1.01390 1.01394 1.01406 1.01424 + R6 1.01339 1.01339 1.01338 1.01334 1.01323 + R7 1.02242 1.02202 1.02168 1.02141 1.02122 + A1 106.92071 107.50952 107.99761 108.30501 108.31612 + A2 110.83652 111.26544 111.61537 111.74034 111.50148 + A3 106.02709 107.01669 107.90264 108.56815 108.85346 + A4 111.62365 111.75211 111.79238 111.66572 111.35302 + A5 105.52786 105.44525 105.33836 105.16843 104.90033 + A6 111.06834 110.61439 110.12278 109.62216 109.14221 + A7 107.06410 107.02831 106.97884 106.93300 106.89684 + A8 110.36047 110.23661 110.10460 109.98005 109.87810 + A9 106.08792 105.99103 105.84952 105.69436 105.54274 + D1 -65.67237 -73.67235 -81.67236 -89.67235 -97.67241 + D2 173.56486 166.09494 158.73292 151.50606 144.39971 + D3 49.45064 43.20432 36.77763 29.86596 22.08052 + D4 -71.31213 -77.02839 -82.81709 -88.95564 -95.84736 + D5 177.67223 177.67225 177.67224 177.67225 177.67221 + D6 -67.29699 -67.49436 -67.75495 -68.02455 -68.27244 + D7 -64.85602 -65.17022 -65.59112 -66.18970 -66.99019 + D8 50.17475 49.66317 48.98168 48.11350 47.06516 + 1261 1262 1263 1264 1265 + Eigenvalues -- -167.20285-167.20177-167.20093-167.20044-167.20023 + R1 1.41778 1.42765 1.43760 1.44539 1.45045 + R2 1.01060 1.01153 1.01277 1.01391 1.01477 + R3 1.01313 1.01297 1.01364 1.01465 1.01555 + R4 1.43075 1.42933 1.42775 1.42626 1.42501 + R5 1.01446 1.01470 1.01502 1.01547 1.01602 + R6 1.01305 1.01278 1.01243 1.01203 1.01164 + R7 1.02114 1.02112 1.02110 1.02097 1.02072 + A1 107.95091 107.25279 106.50527 105.90985 105.51654 + A2 110.68347 109.23798 107.47804 105.86788 104.67387 + A3 108.55798 107.65923 106.51739 105.56629 105.01314 + A4 110.78530 109.94731 108.91629 107.85704 106.90301 + A5 104.50503 104.03230 103.62190 103.32965 103.12955 + A6 108.73809 108.44705 108.32105 108.33332 108.40056 + A7 106.87921 106.88859 106.92314 106.97415 107.03611 + A8 109.81929 109.83332 109.92526 110.06500 110.21485 + A9 105.43443 105.44654 105.64274 106.01191 106.49166 + D1 -105.67239-113.67235-121.67240-129.67240-137.67236 + D2 137.38372 130.37150 123.18014 115.74868 108.14496 + D3 13.00718 2.73912 -7.83263 -17.88768 -27.14810 + D4 -103.93671-113.21703-122.98010-132.46661-141.33077 + D5 177.67223 177.67226 177.67224 177.67225 177.67227 + D6 -68.43766 -68.41158 -68.11772 -67.58616 -66.90945 + D7 -68.01898 -69.18785 -70.25848 -71.10912 -71.76129 + D8 45.87113 44.72831 43.95157 43.63247 43.65699 + 1266 1267 1268 1269 1270 + Eigenvalues -- -167.20019-167.20022-167.20023-167.20017-167.20002 + R1 1.45323 1.45456 1.45478 1.45440 1.45314 + R2 1.01538 1.01579 1.01604 1.01605 1.01594 + R3 1.01616 1.01652 1.01656 1.01635 1.01604 + R4 1.42399 1.42316 1.42265 1.42245 1.42243 + R5 1.01662 1.01721 1.01768 1.01802 1.01822 + R6 1.01128 1.01101 1.01084 1.01079 1.01079 + R7 1.02040 1.02007 1.01973 1.01936 1.01907 + A1 105.30134 105.13560 105.04689 104.97725 105.12652 + A2 103.93993 103.59781 103.58978 103.81831 104.20219 + A3 104.82578 104.82620 104.93887 105.14837 105.34663 + A4 106.11917 105.50274 105.12646 104.97495 104.93853 + A5 102.99718 102.89630 102.79527 102.69418 102.73314 + A6 108.49023 108.56807 108.63733 108.68215 108.77194 + A7 107.10531 107.16236 107.21685 107.26301 107.29193 + A8 110.34373 110.43311 110.49178 110.53109 110.56012 + A9 107.01359 107.50256 107.93544 108.29428 108.62848 + D1 -145.67235-153.67219-161.67243-169.67240-177.67241 + D2 100.40479 92.59239 84.69515 76.74083 68.64034 + D3 -35.71962 -43.90770 -51.81903 -59.52892 -67.11093 + D4 -149.64248-157.64312-165.45145-173.11569 179.20183 + D5 177.67228 177.67230 177.67223 177.67222 177.67220 + D6 -66.18485 -65.52269 -64.94223 -64.46345 -64.02852 + D7 -72.23794 -72.60260 -72.85976 -73.02447 -72.96087 + D8 43.90492 44.20241 44.52578 44.83985 45.33840 + 1271 1272 1273 1274 1275 + Eigenvalues -- -167.19979-167.19948-167.19913-167.19881-167.19856 + R1 1.45148 1.44927 1.44639 1.44276 1.43816 + R2 1.01548 1.01487 1.01398 1.01302 1.01203 + R3 1.01563 1.01504 1.01439 1.01367 1.01288 + R4 1.42275 1.42327 1.42396 1.42479 1.42573 + R5 1.01827 1.01795 1.01752 1.01681 1.01611 + R6 1.01089 1.01105 1.01126 1.01151 1.01178 + R7 1.01878 1.01856 1.01839 1.01833 1.01836 + A1 105.30810 105.71432 106.28015 107.06188 107.99341 + A2 104.67052 105.21955 105.74610 106.27672 106.75884 + A3 105.59282 105.87628 106.18327 106.51933 106.87302 + A4 105.11617 105.42231 105.83476 106.32206 106.87451 + A5 102.83061 103.09673 103.51074 104.11994 104.88120 + A6 108.82059 108.89613 108.97295 109.12000 109.29145 + A7 107.29199 107.28368 107.23504 107.16566 107.05881 + A8 110.58148 110.59520 110.61631 110.63609 110.65283 + A9 108.83003 108.98175 109.00855 108.94668 108.75718 + D1 174.32764 166.32763 158.32766 150.32762 142.32767 + D2 60.48361 52.17923 43.76341 35.13895 26.36249 + D3 -74.58828 -81.89148 -89.08959 -96.12795-103.05725 + D4 171.56769 163.96012 156.34617 148.68338 140.97758 + D5 177.67224 177.67222 177.67224 177.67218 177.67223 + D6 -63.77374 -63.58806 -63.57302 -63.67817 -63.96069 + D7 -72.74987 -72.27545 -71.57693 -70.57780 -69.34135 + D8 45.80416 46.46426 47.17781 48.07186 49.02572 + 1276 1277 1278 1279 1280 + Eigenvalues -- -167.19845-167.19848-167.19863-167.19881-167.19892 + R1 1.43247 1.42644 1.41937 1.41410 1.40932 + R2 1.01124 1.01083 1.01065 1.01104 1.01160 + R3 1.01207 1.01123 1.01032 1.00957 1.00870 + R4 1.42664 1.42736 1.42804 1.42816 1.42816 + R5 1.01541 1.01495 1.01472 1.01491 1.01545 + R6 1.01207 1.01234 1.01261 1.01276 1.01286 + R7 1.01847 1.01866 1.01885 1.01903 1.01923 + A1 109.04865 110.08924 111.19376 111.97811 112.71063 + A2 107.27390 107.69108 108.25170 108.60900 108.98668 + A3 107.29225 107.72637 108.36319 108.88930 109.58754 + A4 107.47417 108.05242 108.65925 109.03796 109.32828 + A5 105.79024 106.69313 107.63771 108.31530 108.86246 + A6 109.54399 109.73636 109.95921 109.97879 109.90153 + A7 106.94495 106.82595 106.70498 106.63843 106.57340 + A8 110.65919 110.65249 110.61899 110.59025 110.54474 + A9 108.47985 108.13044 107.72960 107.39266 107.06826 + D1 134.32763 126.32762 118.32767 110.32764 102.32766 + D2 17.35974 8.38772 -0.71275 -9.33896 -17.74117 + D3 -109.77960-116.48211-122.74718-129.39001-135.77925 + D4 133.25251 125.57799 118.21240 110.94339 104.15191 + D5 177.67217 177.67217 177.67224 177.67221 177.67226 + D6 -64.35777 -64.84960 -65.41581 -65.86987 -66.31514 + D7 -67.84172 -66.35743 -64.75467 -63.69683 -62.89852 + D8 50.12834 51.12080 52.15728 52.76108 53.11408 + 1281 1282 1283 1284 1285 + Eigenvalues -- -167.19885-167.19852-167.19789-167.19698-167.19580 + R1 1.40617 1.40545 1.40687 1.41039 1.41541 + R2 1.01235 1.01335 1.01450 1.01577 1.01691 + R3 1.00798 1.00750 1.00734 1.00758 1.00813 + R4 1.42779 1.42696 1.42585 1.42454 1.42330 + R5 1.01622 1.01724 1.01835 1.01943 1.02034 + R6 1.01290 1.01283 1.01268 1.01246 1.01221 + R7 1.01940 1.01963 1.01994 1.02038 1.02093 + A1 113.19935 113.38154 113.28363 112.90441 112.35029 + A2 109.32137 109.42368 109.36219 109.11167 108.79260 + A3 110.24950 110.74941 111.05557 111.10156 110.96553 + A4 109.43731 109.30457 108.97770 108.49565 107.94707 + A5 109.16734 109.25989 109.17022 108.93126 108.59302 + A6 109.73188 109.41938 109.06035 108.68936 108.34558 + A7 106.54090 106.53982 106.56376 106.61166 106.67775 + A8 110.50015 110.46629 110.43351 110.39877 110.35448 + A9 106.79373 106.59151 106.43251 106.31224 106.22188 + D1 94.32761 86.32764 78.32762 70.32766 62.32765 + D2 -25.78490 -33.37945 -40.69562 -47.83294 -54.93207 + D3 -142.35336-149.49697-157.21464-165.61384-174.40380 + D4 97.53413 90.79594 83.76213 76.22556 68.33648 + D5 177.67221 177.67224 177.67222 177.67226 177.67225 + D6 -66.68122 -66.93799 -67.12904 -67.26202 -67.35459 + D7 -62.56143 -62.71898 -63.23602 -64.01371 -64.90818 + D8 53.08514 52.67079 51.96272 51.05201 50.06499 + 1286 1287 1288 1289 1290 + Eigenvalues -- -167.19441-167.19287-167.19128-167.18984-167.19154 + R1 1.42124 1.42760 1.43422 1.43224 1.42556 + R2 1.01766 1.01784 1.01749 1.01779 1.01823 + R3 1.00877 1.00937 1.00993 1.00954 1.00902 + R4 1.42236 1.42185 1.42188 1.42635 1.42635 + R5 1.02096 1.02124 1.02115 1.02167 1.02174 + R6 1.01198 1.01181 1.01175 1.01272 1.01278 + R7 1.02151 1.02207 1.02255 1.02420 1.02366 + A1 111.76417 111.20073 110.64475 110.84378 111.35669 + A2 108.53253 108.36185 108.27536 108.49040 108.59523 + A3 110.76920 110.53351 110.20553 110.45541 110.73108 + A4 107.44396 107.06073 106.85589 106.70661 106.88263 + A5 108.19798 107.78216 107.36430 107.13821 107.62119 + A6 108.04642 107.82773 107.71291 107.38743 107.51393 + A7 106.74646 106.80002 106.83302 106.47152 106.41384 + A8 110.29683 110.23036 110.16513 109.52158 109.60341 + A9 106.14850 106.07349 105.98633 105.15112 105.23541 + D1 54.32766 46.32766 38.32767 38.32759 46.32782 + D2 -62.10317 -69.44126 -77.00209 -76.44723 -68.90968 + D3 176.77623 168.00581 159.19952 159.76924 168.50742 + D4 60.34540 52.23688 43.86976 44.99442 53.26992 + D5 177.67226 177.67226 177.67226-174.32770-174.32763 + D6 -67.43247 -67.52507 -67.64254 -61.12391 -61.01671 + D7 -65.79734 -66.58915 -67.23198 -59.72133 -59.01820 + D8 49.09793 48.21352 47.45322 53.48246 54.29272 + 1291 1292 1293 1294 1295 + Eigenvalues -- -167.19318-167.19464-167.19588-167.19684-167.19751 + R1 1.41946 1.41390 1.40929 1.40605 1.40478 + R2 1.01804 1.01727 1.01608 1.01469 1.01339 + R3 1.00841 1.00784 1.00736 1.00714 1.00729 + R4 1.42695 1.42805 1.42954 1.43102 1.43249 + R5 1.02144 1.02079 1.01986 1.01875 1.01760 + R6 1.01293 1.01317 1.01342 1.01364 1.01380 + R7 1.02295 1.02222 1.02152 1.02096 1.02053 + A1 111.90281 112.46497 112.98348 113.33418 113.46669 + A2 108.74766 108.99497 109.26803 109.52502 109.57392 + A3 110.97034 111.14727 111.25538 111.19037 110.92056 + A4 107.19073 107.63042 108.10917 108.53271 108.84674 + A5 108.04116 108.44017 108.76077 108.97338 109.01477 + A6 107.73459 108.04121 108.34787 108.70204 109.02865 + A7 106.37273 106.32932 106.29174 106.27064 106.28081 + A8 109.67806 109.73562 109.76938 109.78108 109.77649 + A9 105.38007 105.51142 105.66008 105.81754 106.02562 + D1 54.32770 62.32786 70.32763 78.32762 86.32767 + D2 -61.52808 -54.32088 -47.11458 -39.89302 -32.49011 + D3 177.27039-173.94682-165.24117-156.87651-149.09588 + D4 61.41462 69.40444 77.31661 84.90285 92.08635 + D5 -174.32777-174.32761-174.32775-174.32777-174.32774 + D6 -60.83435 -60.67638 -60.50679 -60.32871 -60.08284 + D7 -58.26874 -57.41833 -56.62015 -55.93525 -55.51866 + D8 55.22468 56.23291 57.20081 58.06380 58.72623 + 1296 1297 1298 1299 1300 + Eigenvalues -- -167.19788-167.19799-167.19793-167.19780-167.19770 + R1 1.40598 1.40926 1.41398 1.42000 1.42629 + R2 1.01240 1.01153 1.01094 1.01058 1.01066 + R3 1.00784 1.00855 1.00941 1.01024 1.01113 + R4 1.43327 1.43383 1.43389 1.43368 1.43307 + R5 1.01661 1.01585 1.01534 1.01525 1.01542 + R6 1.01389 1.01388 1.01379 1.01363 1.01342 + R7 1.02023 1.01999 1.01982 1.01964 1.01953 + A1 113.22856 112.73725 112.03747 111.13668 110.12283 + A2 109.42480 109.09590 108.70862 108.24141 107.77709 + A3 110.36064 109.71423 109.03731 108.41235 107.84626 + A4 108.91050 108.78961 108.49988 108.05190 107.52298 + A5 108.91297 108.53636 108.00814 107.21913 106.36244 + A6 109.29412 109.45654 109.51402 109.44259 109.27621 + A7 106.30679 106.36103 106.43714 106.52878 106.63066 + A8 109.77609 109.77145 109.76362 109.74516 109.71655 + A9 106.25082 106.53893 106.85392 107.20205 107.53257 + D1 94.32765 102.32764 110.32766 118.32764 126.32766 + D2 -24.78838 -16.69609 -8.30239 0.45345 9.35907 + D3 -142.11150-135.52255-129.10140-122.72717-116.27039 + D4 98.77247 105.45373 112.26855 119.39864 126.76102 + D5 -174.32777-174.32778-174.32777-174.32779-174.32777 + D6 -59.80641 -59.44300 -59.03716 -58.58829 -58.15844 + D7 -55.44992 -55.88184 -56.65361 -57.88981 -59.27897 + D8 59.07144 59.00294 58.63700 57.84969 56.89036 + 1301 1302 1303 1304 1305 + Eigenvalues -- -167.19771-167.19785-167.19810-167.19841-167.19873 + R1 1.43246 1.43784 1.44235 1.44590 1.44866 + R2 1.01106 1.01183 1.01278 1.01376 1.01463 + R3 1.01197 1.01285 1.01368 1.01446 1.01522 + R4 1.43232 1.43134 1.43035 1.42937 1.42854 + R5 1.01598 1.01661 1.01743 1.01801 1.01854 + R6 1.01317 1.01291 1.01264 1.01239 1.01217 + R7 1.01942 1.01943 1.01948 1.01968 1.01994 + A1 109.05122 108.01800 107.07675 106.31142 105.73388 + A2 107.30744 106.82130 106.32653 105.80032 105.27123 + A3 107.36364 106.91996 106.52985 106.14664 105.79729 + A4 106.94038 106.37947 105.84990 105.38773 104.99805 + A5 105.41015 104.55943 103.78646 103.21072 102.79945 + A6 109.06868 108.85352 108.69685 108.57507 108.50993 + A7 106.74034 106.83817 106.92694 106.98191 107.02565 + A8 109.67351 109.63012 109.57958 109.54496 109.51135 + A9 107.83668 108.04621 108.17513 108.17970 108.09660 + D1 134.32766 142.32768 150.32767 158.32763 166.32762 + D2 18.33771 27.21912 35.94811 44.50058 52.88031 + D3 -109.67632-102.96013 -96.08613 -89.09396 -81.95037 + D4 134.33373 141.93131 149.53431 157.07899 164.60232 + D5 -174.32779-174.32776-174.32777-174.32783-174.32783 + D6 -57.76181 -57.48278 -57.30752 -57.28981 -57.38153 + D7 -60.79986 -62.16492 -63.37459 -64.29594 -64.96446 + D8 55.76612 54.68006 53.64567 52.74208 51.98184 + 1306 1307 1308 1309 1310 + Eigenvalues -- -167.19900-167.19918-167.19926-167.19924-167.19913 + R1 1.45082 1.45235 1.45363 1.45420 1.45412 + R2 1.01530 1.01574 1.01596 1.01598 1.01579 + R3 1.01582 1.01641 1.01676 1.01698 1.01707 + R4 1.42787 1.42744 1.42732 1.42744 1.42788 + R5 1.01876 1.01879 1.01859 1.01816 1.01775 + R6 1.01200 1.01189 1.01185 1.01193 1.01208 + R7 1.02026 1.02065 1.02103 1.02143 1.02192 + A1 105.35098 105.12341 105.06279 105.00426 105.09529 + A2 104.74111 104.26527 103.82756 103.63097 103.61207 + A3 105.47314 105.17375 104.90373 104.62097 104.43098 + A4 104.70011 104.55168 104.51572 104.73109 105.08688 + A5 102.56134 102.45514 102.45838 102.50089 102.61478 + A6 108.47034 108.43428 108.40437 108.33056 108.26533 + A7 107.03105 107.02615 106.99545 106.93065 106.87763 + A8 109.49753 109.49216 109.47913 109.47854 109.43866 + A9 107.92075 107.66130 107.34771 106.93354 106.47286 + D1 174.32763-177.67239-169.67240-161.67240-153.67239 + D2 61.12259 69.25452 77.29852 85.28736 93.18842 + D3 -74.67629 -67.27816 -59.76283 -52.16651 -44.34925 + D4 172.11867 179.64875-172.79191-165.20675-157.48845 + D5 -174.32781-174.32781-174.32781-174.32778-174.32777 + D6 -57.59370 -57.90566 -58.29893 -58.82156 -59.41046 + D7 -65.38133 -65.58029 -65.60402 -65.49029 -65.23097 + D8 51.35278 50.84186 50.42486 50.01593 49.68633 + 1311 1312 1313 1314 1315 + Eigenvalues -- -167.19898-167.19889-167.19899-167.19942-167.20025 + R1 1.45294 1.45008 1.44503 1.43696 1.42637 + R2 1.01546 1.01486 1.01399 1.01275 1.01141 + R3 1.01666 1.01602 1.01497 1.01394 1.01325 + R4 1.42859 1.42952 1.43078 1.43223 1.43387 + R5 1.01713 1.01654 1.01601 1.01559 1.01523 + R6 1.01236 1.01271 1.01310 1.01346 1.01379 + R7 1.02225 1.02263 1.02278 1.02293 1.02283 + A1 105.21423 105.44809 105.86155 106.50239 107.39247 + A2 103.99313 104.78277 106.06406 107.74237 109.63580 + A3 104.39079 104.59521 105.23109 106.29606 107.70700 + A4 105.70949 106.53679 107.55090 108.64926 109.73968 + A5 102.73383 102.87969 103.07502 103.37709 103.86980 + A6 108.19889 108.12225 108.06230 108.02573 108.12698 + A7 106.79217 106.70425 106.62051 106.55085 106.49289 + A8 109.39883 109.32872 109.25266 109.17801 109.14542 + A9 105.96647 105.44797 104.98820 104.66479 104.51886 + D1 -145.67236-137.67237-129.67235-121.67237-113.67231 + D2 100.98827 108.70370 116.29244 123.74783 130.91871 + D3 -36.20857 -27.59377 -18.20157 -7.96533 3.08160 + D4 -149.54794-141.21771-132.23678-122.54512-112.32739 + D5 -174.32774-174.32774-174.32773-174.32774-174.32779 + D6 -60.06744 -60.75140 -61.36438 -61.80900 -62.02174 + D7 -64.84630 -64.33920 -63.67425 -62.82107 -61.65584 + D8 49.41400 49.23714 49.28910 49.69767 50.65020 + 1316 1317 1318 1319 1320 + Eigenvalues -- -167.20138-167.20254-167.20348-167.20405-167.20414 + R1 1.41620 1.40891 1.40460 1.40290 1.40311 + R2 1.01042 1.01010 1.01039 1.01098 1.01184 + R3 1.01345 1.01452 1.01614 1.01795 1.01979 + R4 1.43534 1.43636 1.43689 1.43689 1.43655 + R5 1.01497 1.01474 1.01453 1.01440 1.01434 + R6 1.01403 1.01420 1.01428 1.01434 1.01437 + R7 1.02272 1.02277 1.02280 1.02310 1.02341 + A1 108.15099 108.49936 108.51093 108.15940 107.65307 + A2 111.09531 111.83136 111.99563 111.81034 111.40658 + A3 108.74935 109.05229 108.78400 108.08256 107.16932 + A4 110.58920 111.13241 111.43666 111.52450 111.47086 + A5 104.35090 104.73918 104.98866 105.12660 105.21166 + A6 108.38705 108.78539 109.25945 109.73372 110.21104 + A7 106.49798 106.54401 106.61874 106.70345 106.78302 + A8 109.17243 109.23560 109.33961 109.43467 109.53267 + A9 104.58798 104.74078 104.95272 105.11062 105.24635 + D1 -105.67221 -97.67242 -89.67237 -81.67237 -73.67236 + D2 137.97349 145.02609 152.16577 159.47198 166.87719 + D3 13.60458 22.64881 30.42478 37.21574 43.55335 + D4 -102.74973 -94.65268 -87.73708 -81.63990 -75.89710 + D5 -174.32770-174.32777-174.32778-174.32778-174.32776 + D6 -61.92676 -61.69766 -61.36541 -61.09354 -60.84737 + D7 -60.50626 -59.51960 -58.76454 -58.25599 -57.88826 + D8 51.89468 53.11051 54.19784 54.97825 55.59213 + 1321 1322 1323 1324 1325 + Eigenvalues -- -167.20371-167.20272-167.20118-167.19913-167.19666 + R1 1.40488 1.40804 1.41247 1.41811 1.42482 + R2 1.01283 1.01385 1.01483 1.01565 1.01621 + R3 1.02149 1.02287 1.02379 1.02410 1.02369 + R4 1.43600 1.43537 1.43478 1.43429 1.43391 + R5 1.01437 1.01444 1.01456 1.01470 1.01489 + R6 1.01440 1.01443 1.01447 1.01452 1.01456 + R7 1.02379 1.02423 1.02468 1.02512 1.02551 + A1 107.04616 106.41123 105.82387 105.35782 105.09214 + A2 110.91089 110.39114 109.89538 109.44598 109.06797 + A3 106.13855 105.08337 104.09747 103.26360 102.68813 + A4 111.30180 111.05113 110.75261 110.42913 110.09612 + A5 105.27443 105.33632 105.40491 105.48044 105.55467 + A6 110.65559 111.03383 111.31864 111.47573 111.46677 + A7 106.84815 106.89183 106.90558 106.88612 106.83191 + A8 109.61701 109.68287 109.72686 109.74439 109.73484 + A9 105.32265 105.33085 105.26518 105.12940 104.94300 + D1 -65.67234 -57.67238 -49.67235 -41.67237 -33.67233 + D2 174.39615-177.96013-170.18132-162.23935-154.09285 + D3 49.69261 55.83672 62.15473 68.77152 75.83401 + D4 -70.23889 -64.45103 -58.35425 -51.79546 -44.58650 + D5 -174.32775-174.32779-174.32776-174.32778-174.32774 + D6 -60.68359 -60.61910 -60.66714 -60.82756 -61.07815 + D7 -57.63671 -57.47914 -57.40356 -57.41632 -57.53899 + D8 56.00746 56.22955 56.25706 56.08390 55.71060 + 1326 1327 1328 1329 1330 + Eigenvalues -- -167.19394-167.19122-167.18883-167.18708-167.18618 + R1 1.43221 1.43986 1.44683 1.45130 1.45259 + R2 1.01646 1.01634 1.01599 1.01567 1.01553 + R3 1.02255 1.02072 1.01839 1.01589 1.01380 + R4 1.43347 1.43310 1.43270 1.43181 1.43063 + R5 1.01516 1.01559 1.01624 1.01719 1.01826 + R6 1.01456 1.01449 1.01432 1.01405 1.01370 + R7 1.02580 1.02593 1.02586 1.02571 1.02547 + A1 105.09387 105.40119 106.01842 106.88413 107.84518 + A2 108.75590 108.53324 108.40783 108.32827 108.30267 + A3 102.43782 102.69706 103.52220 104.79327 106.28775 + A4 109.76906 109.37570 108.86779 108.30836 107.73130 + A5 105.62216 105.65696 105.65960 105.68497 105.79537 + A6 111.31847 110.87593 110.13310 109.33593 108.56453 + A7 106.75475 106.66513 106.58310 106.52415 106.48618 + A8 109.70314 109.64810 109.57263 109.49686 109.42480 + A9 104.74379 104.58714 104.52060 104.53896 104.61467 + D1 -25.67236 -17.67237 -9.67234 -1.67235 6.32761 + D2 -145.78079-137.06970-127.93865-118.74772-109.63712 + D3 83.42474 91.76652 100.93323 110.76297 120.96180 + D4 -36.68369 -27.63081 -17.33307 -6.31241 4.99707 + D5 -174.32775-174.32776-174.32775-174.32776-174.32779 + D6 -61.36570 -61.62036 -61.77516 -61.81932 -61.78446 + D7 -57.74828 -58.20454 -58.91735 -59.62626 -60.19519 + D8 55.21377 54.50286 53.63525 52.88218 52.34814 + 1331 1332 1333 1334 1335 + Eigenvalues -- -167.18617-167.18692-167.18823-167.18984-167.18818 + R1 1.45010 1.44539 1.43898 1.43230 1.43057 + R2 1.01576 1.01632 1.01718 1.01788 1.01819 + R3 1.01205 1.01113 1.01019 1.00956 1.00907 + R4 1.42916 1.42803 1.42695 1.42628 1.43104 + R5 1.01939 1.02045 1.02125 1.02169 1.02202 + R6 1.01333 1.01302 1.01280 1.01273 1.01357 + R7 1.02522 1.02498 1.02463 1.02421 1.02541 + A1 108.82228 109.59535 110.28659 110.83773 111.05172 + A2 108.33382 108.35845 108.39726 108.47705 108.62192 + A3 107.77494 108.95208 109.82943 110.35369 110.65386 + A4 107.25670 106.91798 106.72863 106.69823 106.65743 + A5 106.00063 106.31596 106.69058 107.14907 106.97191 + A6 107.95780 107.55565 107.37365 107.39454 107.01504 + A7 106.47441 106.45535 106.45522 106.44265 106.14781 + A8 109.38778 109.39209 109.43568 109.51996 108.93632 + A9 104.73690 104.84996 104.99381 105.12389 104.32855 + D1 14.32761 22.32766 30.32762 38.32767 38.32763 + D2 -100.81915 -92.35189 -84.23136 -76.45644 -75.91894 + D3 131.24631 141.10232 150.59784 159.63090 160.23341 + D4 16.09955 26.42277 36.03886 44.84679 45.98684 + D5 -174.32779-174.32775-174.32777-174.32773-166.32769 + D6 -61.66608 -61.54265 -61.35549 -61.17113 -54.50565 + D7 -60.49294 -60.48580 -60.23164 -59.70955 -52.11041 + D8 52.16876 52.29930 52.74064 53.44706 59.71164 + 1336 1337 1338 1339 1340 + Eigenvalues -- -167.18644-167.18501-167.18415-167.18409-167.18496 + R1 1.43738 1.44393 1.44905 1.45156 1.45060 + R2 1.01739 1.01654 1.01588 1.01557 1.01562 + R3 1.00963 1.01052 1.01175 1.01348 1.01572 + R4 1.43155 1.43278 1.43423 1.43573 1.43703 + R5 1.02158 1.02076 1.01968 1.01849 1.01736 + R6 1.01368 1.01391 1.01426 1.01466 1.01506 + R7 1.02587 1.02621 1.02646 1.02668 1.02688 + A1 110.57239 109.96960 109.18240 108.25527 107.29344 + A2 108.58217 108.47557 108.40206 108.34646 108.33487 + A3 110.07379 109.16250 107.88323 106.34733 104.79135 + A4 106.70163 106.92771 107.29713 107.78835 108.33564 + A5 106.50410 106.08612 105.76448 105.55704 105.45485 + A6 107.01991 107.17072 107.56337 108.18830 108.97627 + A7 106.16402 106.18059 106.21539 106.26416 106.33021 + A8 108.84143 108.75685 108.71508 108.71432 108.74457 + A9 104.11882 103.94722 103.79095 103.65265 103.55052 + D1 30.32767 22.32779 14.32781 6.32776 -1.67230 + D2 -83.72827 -91.80995-100.27454-109.11447-118.22668 + D3 151.18843 141.64442 131.61134 121.26545 110.96294 + D4 37.13249 27.50668 17.00899 5.82322 -5.59144 + D5 -166.32775-166.32780-166.32778-166.32778-166.32778 + D6 -54.78111 -55.00757 -55.18846 -55.32396 -55.39612 + D7 -52.62272 -52.92554 -52.93503 -52.63133 -52.07112 + D8 58.92392 58.39469 58.20429 58.37249 58.86054 + 1341 1342 1343 1344 1345 + Eigenvalues -- -167.18672-167.18917-167.19197-167.19479-167.19737 + R1 1.44625 1.43956 1.43187 1.42416 1.41738 + R2 1.01592 1.01624 1.01640 1.01628 1.01582 + R3 1.01824 1.02066 1.02264 1.02403 1.02451 + R4 1.43799 1.43858 1.43893 1.43913 1.43935 + R5 1.01644 1.01577 1.01533 1.01503 1.01490 + R6 1.01537 1.01557 1.01564 1.01562 1.01555 + R7 1.02703 1.02706 1.02692 1.02663 1.02622 + A1 106.42912 105.78512 105.42155 105.34197 105.55330 + A2 108.39231 108.53302 108.75770 109.04737 109.43380 + A3 103.50595 102.70231 102.43668 102.59808 103.18695 + A4 108.85371 109.29112 109.64930 109.99451 110.27072 + A5 105.41955 105.40589 105.38138 105.36049 105.26555 + A6 109.78542 110.46331 110.92071 111.19005 111.17765 + A7 106.41791 106.52144 106.63000 106.72344 106.78098 + A8 108.78894 108.83522 108.87429 108.90592 108.92912 + A9 103.52079 103.59251 103.76329 103.99028 104.22251 + D1 -9.67233 -17.67236 -25.67237 -33.67234 -41.67218 + D2 -127.39735-136.40094-145.10920-153.59633-161.67194 + D3 101.09910 91.94695 83.57307 75.83899 68.77267 + D4 -16.62591 -26.78162 -35.86376 -44.08501 -51.22709 + D5 -166.32775-166.32776-166.32776-166.32775-166.32761 + D6 -55.36866 -55.21609 -54.94981 -54.62852 -54.32160 + D7 -51.40310 -50.79495 -50.35050 -50.00784 -49.96229 + D8 59.55599 60.31672 61.02745 61.69138 62.04372 + 1346 1347 1348 1349 1350 + Eigenvalues -- -167.19952-167.20113-167.20216-167.20261-167.20251 + R1 1.41164 1.40700 1.40369 1.40171 1.40123 + R2 1.01497 1.01384 1.01287 1.01181 1.01083 + R3 1.02428 1.02386 1.02200 1.02022 1.01833 + R4 1.43983 1.44039 1.44100 1.44148 1.44179 + R5 1.01475 1.01459 1.01456 1.01458 1.01466 + R6 1.01546 1.01535 1.01532 1.01526 1.01520 + R7 1.02574 1.02532 1.02477 1.02437 1.02405 + A1 105.99746 106.56086 107.21343 107.82994 108.36486 + A2 109.91407 110.50925 111.01321 111.56187 112.04481 + A3 104.06421 105.11175 106.23080 107.32469 108.31629 + A4 110.59792 110.87119 111.17354 111.35237 111.42646 + A5 105.20925 105.10934 105.09002 105.03437 104.95489 + A6 111.02195 110.73508 110.35475 109.90718 109.42622 + A7 106.79995 106.76541 106.71565 106.62773 106.51936 + A8 108.92909 108.91708 108.88828 108.84682 108.78998 + A9 104.41829 104.57225 104.56917 104.52613 104.41424 + D1 -49.67219 -57.67238 -65.67233 -73.67238 -81.67240 + D2 -169.62661-177.37009 174.93607 167.40995 159.99225 + D3 62.21247 56.00761 49.95183 43.93740 37.77822 + D4 -57.74196 -63.69009 -69.43978 -74.98028 -80.55713 + D5 -166.32760-166.32779-166.32773-166.32776-166.32779 + D6 -54.08612 -53.93109 -53.97260 -54.08480 -54.29290 + D7 -49.92480 -50.05594 -50.12928 -50.36486 -50.71100 + D8 62.31669 62.34076 62.22585 61.87810 61.32390 + 1351 1352 1353 1354 1355 + Eigenvalues -- -167.20191-167.20092-167.19968-167.19849-167.19763 + R1 1.40264 1.40683 1.41423 1.42520 1.43645 + R2 1.01007 1.00977 1.01006 1.01107 1.01263 + R3 1.01639 1.01476 1.01359 1.01300 1.01381 + R4 1.44178 1.44128 1.44022 1.43874 1.43717 + R5 1.01483 1.01505 1.01531 1.01564 1.01593 + R6 1.01514 1.01505 1.01493 1.01472 1.01446 + R7 1.02384 1.02379 1.02392 1.02411 1.02432 + A1 108.72721 108.76682 108.38350 107.48040 106.53589 + A2 112.35390 112.26435 111.58465 110.07857 108.10542 + A3 109.09342 109.41163 109.06545 107.83487 106.24657 + A4 111.35520 111.07150 110.53788 109.67645 108.53775 + A5 104.82301 104.58951 104.20948 103.61952 103.14263 + A6 108.93298 108.43428 108.03636 107.78609 107.66891 + A7 106.40369 106.29901 106.21640 106.18846 106.24419 + A8 108.72298 108.65152 108.57313 108.49897 108.46571 + A9 104.23864 104.01993 103.77695 103.59338 103.64146 + D1 -89.67240 -97.67236-105.67235-113.67237-121.67235 + D2 152.69194 145.55479 138.48286 131.46582 124.30907 + D3 31.18286 23.55260 14.43692 3.52092 -7.83662 + D4 -86.45281 -93.22025-101.40787-111.34089-121.85520 + D5 -166.32779-166.32782-166.32776-166.32776-166.32774 + D6 -54.58136 -54.91464 -55.26671 -55.52217 -55.45573 + D7 -51.20724 -51.93624 -52.89544 -54.15866 -55.31910 + D8 60.53919 59.47694 58.16561 56.64693 55.55290 + 1356 1357 1358 1359 1360 + Eigenvalues -- -167.19725-167.19725-167.19746-167.19773-167.19793 + R1 1.44491 1.44999 1.45250 1.45397 1.45394 + R2 1.01400 1.01494 1.01552 1.01586 1.01594 + R3 1.01509 1.01629 1.01712 1.01748 1.01748 + R4 1.43566 1.43446 1.43348 1.43282 1.43244 + R5 1.01637 1.01693 1.01751 1.01812 1.01856 + R6 1.01413 1.01375 1.01340 1.01313 1.01295 + R7 1.02435 1.02415 1.02381 1.02344 1.02299 + A1 105.83071 105.40343 105.20912 105.04545 104.96802 + A2 106.27086 104.92319 104.11958 103.65271 103.65812 + A3 104.93552 104.22120 104.04503 104.05159 104.30157 + A4 107.34766 106.28429 105.44976 104.76445 104.40689 + A5 102.82349 102.62268 102.51336 102.38260 102.26526 + A6 107.73631 107.84036 107.97131 108.00071 108.05096 + A7 106.34368 106.46520 106.58615 106.67388 106.75491 + A8 108.46610 108.48575 108.49785 108.48463 108.47773 + A9 103.92046 104.38489 104.92287 105.40945 105.89463 + D1 -129.67239-137.67237-145.67218-153.67243-161.67236 + D2 116.84797 109.21784 101.42080 93.68054 85.79293 + D3 -18.45982 -27.96960 -36.54209 -44.76648 -52.51834 + D4 -131.93945-141.07938-149.44911-157.41351-165.05305 + D5 -166.32775-166.32772-166.32765-166.32776-166.32774 + D6 -55.08984 -54.49113 -53.80902 -53.21173 -52.61444 + D7 -56.20457 -56.86577 -57.30339 -57.73681 -58.00260 + D8 55.03334 54.97082 55.21525 55.37922 55.71071 + 1361 1362 1363 1364 1365 + Eigenvalues -- -167.19804-167.19802-167.19790-167.19768-167.19740 + R1 1.45330 1.45214 1.45051 1.44842 1.44558 + R2 1.01592 1.01566 1.01518 1.01450 1.01359 + R3 1.01717 1.01674 1.01615 1.01545 1.01467 + R4 1.43239 1.43270 1.43317 1.43403 1.43493 + R5 1.01892 1.01910 1.01905 1.01878 1.01827 + R6 1.01287 1.01289 1.01301 1.01317 1.01339 + R7 1.02251 1.02201 1.02157 1.02114 1.02079 + A1 105.02468 105.11150 105.36165 105.73380 106.35092 + A2 103.87300 104.26463 104.75294 105.26464 105.83325 + A3 104.60733 104.93265 105.27389 105.63474 106.03297 + A4 104.24365 104.27477 104.43552 104.73137 105.09891 + A5 102.20750 102.18408 102.30105 102.53023 102.95681 + A6 108.08711 108.10450 108.14672 108.15247 108.23916 + A7 106.80913 106.85823 106.86551 106.86894 106.84090 + A8 108.46036 108.44229 108.44230 108.45340 108.48074 + A9 106.31539 106.68407 106.96709 107.18402 107.33366 + D1 -169.67238-177.67237 174.32760 166.32765 158.32762 + D2 77.83039 69.80949 61.66567 53.47070 45.07917 + D3 -60.08426 -67.54804 -74.88805 -82.13436 -89.19081 + D4 -172.58149 179.93382 172.45003 165.00870 157.56075 + D5 -166.32778-166.32777-166.32781-166.32777-166.32780 + D6 -52.10854 -51.66487 -51.33241 -51.07287 -50.89962 + D7 -58.12340 -58.12971 -57.91399 -57.52668 -56.85077 + D8 56.09584 56.53319 57.08140 57.72821 58.57742 + 1366 1367 1368 1369 1370 + Eigenvalues -- -167.19712-167.19689-167.19675-167.19673-167.19680 + R1 1.44210 1.43760 1.43235 1.42600 1.42007 + R2 1.01262 1.01169 1.01095 1.01052 1.01052 + R3 1.01373 1.01284 1.01194 1.01097 1.01013 + R4 1.43605 1.43712 1.43807 1.43902 1.43942 + R5 1.01766 1.01688 1.01623 1.01564 1.01547 + R6 1.01363 1.01388 1.01414 1.01436 1.01454 + R7 1.02044 1.02025 1.02013 1.02006 1.02015 + A1 107.10399 108.05988 109.08458 110.18552 111.16090 + A2 106.33510 106.86510 107.32381 107.84998 108.27670 + A3 106.44200 106.88709 107.34397 107.90790 108.44374 + A4 105.55118 106.05245 106.59119 107.16898 107.65416 + A5 103.52927 104.29426 105.14573 106.10327 106.94238 + A6 108.30680 108.49120 108.66989 108.91654 109.05933 + A7 106.79621 106.74049 106.65165 106.57395 106.47197 + A8 108.53309 108.59628 108.68298 108.76272 108.84890 + A9 107.36753 107.34209 107.16618 106.97066 106.66940 + D1 150.32766 142.32767 134.32763 126.32767 118.32767 + D2 36.60512 27.87866 19.07003 10.07290 1.25078 + D3 -96.16999-102.95614-109.67352-116.11939-122.65232 + D4 150.10747 142.59484 135.06889 127.62584 120.27079 + D5 -166.32777-166.32776-166.32783-166.32777-166.32777 + D6 -50.85728 -50.88442 -51.09244 -51.32086 -51.68147 + D7 -55.97201 -54.78892 -53.47020 -51.94945 -50.63769 + D8 59.49849 60.65442 61.76519 63.05747 64.00860 + 1371 1372 1373 1374 1375 + Eigenvalues -- -167.19689-167.19692-167.19677-167.19636-167.19565 + R1 1.41349 1.40909 1.40559 1.40435 1.40497 + R2 1.01078 1.01148 1.01234 1.01346 1.01467 + R3 1.00911 1.00833 1.00756 1.00702 1.00673 + R4 1.43989 1.43957 1.43903 1.43797 1.43658 + R5 1.01556 1.01605 1.01686 1.01784 1.01901 + R6 1.01469 1.01471 1.01472 1.01460 1.01447 + R7 1.02019 1.02035 1.02062 1.02090 1.02145 + A1 112.14886 112.78582 113.31794 113.49588 113.48644 + A2 108.81971 109.18363 109.53415 109.72919 109.75193 + A3 109.20295 109.81584 110.53707 111.06783 111.49135 + A4 108.16151 108.39957 108.55787 108.46351 108.25256 + A5 107.76082 108.28755 108.65484 108.79452 108.75042 + A6 109.16402 109.11091 108.94688 108.68219 108.37385 + A7 106.37308 106.29775 106.21459 106.16773 106.11961 + A8 108.91646 108.98811 109.03859 109.10648 109.13732 + A9 106.34916 106.08555 105.77484 105.56220 105.29689 + D1 110.32764 102.32766 94.32764 86.32764 78.32765 + D2 -7.56719 -15.92254 -24.02077 -31.72943 -39.21920 + D3 -128.74799-135.29717-141.73581-148.76015-156.18987 + D4 113.35718 106.45264 99.91578 93.18278 86.26329 + D5 -166.32780-166.32777-166.32778-166.32778-166.32776 + D6 -52.07117 -52.38087 -52.75878 -52.99657 -53.31289 + D7 -49.33510 -48.60197 -48.16435 -48.19933 -48.53972 + D8 64.92153 65.34493 65.40464 65.13189 64.47515 + 1376 1377 1378 1379 1380 + Eigenvalues -- -167.19463-167.19332-167.19176-167.19001-167.18818 + R1 1.40797 1.41244 1.41794 1.42425 1.43082 + R2 1.01612 1.01736 1.01827 1.01853 1.01818 + R3 1.00692 1.00733 1.00790 1.00843 1.00900 + R4 1.43488 1.43324 1.43188 1.43103 1.43090 + R5 1.02014 1.02113 1.02182 1.02216 1.02208 + R6 1.01422 1.01398 1.01375 1.01360 1.01357 + R7 1.02209 1.02294 1.02382 1.02465 1.02536 + A1 113.08558 112.60921 112.04048 111.54723 111.07232 + A2 109.55562 109.24990 108.98337 108.72158 108.59879 + A3 111.54279 111.48799 111.27759 111.02752 110.64931 + A4 107.82666 107.39769 106.98290 106.71628 106.60684 + A5 108.55279 108.23171 107.84505 107.40270 106.96887 + A6 108.02035 107.69689 107.39739 107.17837 107.04296 + A7 106.10607 106.10627 106.11630 106.12819 106.13706 + A8 109.17699 109.16269 109.12084 109.04075 108.94104 + A9 105.10156 104.88713 104.69691 104.50248 104.30405 + D1 70.32766 62.32767 54.32766 46.32766 38.32766 + D2 -46.46084 -53.68714 -60.93392 -68.33680 -75.92570 + D3 -164.57272-173.21936 177.92025 169.08947 160.22555 + D4 78.63877 70.76584 62.65868 54.42501 45.97219 + D5 -166.32775-166.32774-166.32775-166.32774-166.32774 + D6 -53.52687 -53.78068 -54.01401 -54.26828 -54.53694 + D7 -49.19335 -49.96038 -50.76688 -51.51175 -52.12473 + D8 63.60753 62.58668 61.54685 60.54772 59.66607 + 1381 1382 1383 1384 1385 + Eigenvalues -- -167.18635-167.18833-167.19021-167.19188-167.19328 + R1 1.42930 1.42276 1.41677 1.41153 1.40744 + R2 1.01840 1.01884 1.01852 1.01764 1.01634 + R3 1.00869 1.00821 1.00761 1.00709 1.00673 + R4 1.43603 1.43624 1.43711 1.43856 1.44034 + R5 1.02214 1.02213 1.02180 1.02108 1.02010 + R6 1.01427 1.01425 1.01436 1.01455 1.01476 + R7 1.02593 1.02500 1.02401 1.02298 1.02204 + A1 111.25441 111.70084 112.19639 112.72853 113.20349 + A2 108.85106 109.00914 109.19745 109.44339 109.66408 + A3 110.98783 111.30350 111.56906 111.72443 111.75674 + A4 106.71273 106.77030 106.95603 107.28141 107.65644 + A5 106.81912 107.30701 107.74764 108.15350 108.46159 + A6 106.65953 106.80562 107.03332 107.34353 107.64362 + A7 106.00801 106.00315 106.02385 106.05554 106.10386 + A8 108.48944 108.61546 108.67552 108.69310 108.65819 + A9 103.63246 103.88064 104.17544 104.45405 104.73803 + D1 38.32759 46.32784 54.32769 62.32786 70.32761 + D2 -75.46748 -67.88893 -60.45173 -53.17490 -45.87858 + D3 160.93603 169.74124 178.55600-172.68106-164.11996 + D4 47.14096 55.52447 63.77658 71.81618 79.67385 + D5 -158.32769-158.32762-158.32779-158.32761-158.32777 + D6 -47.56598 -47.23010 -46.85704 -46.51492 -46.18189 + D7 -44.42404 -43.77151 -43.06901 -42.28787 -41.58624 + D8 66.33767 67.32601 68.40174 69.52483 70.55964 + 1386 1387 1388 1389 1390 + Eigenvalues -- -167.19436-167.19512-167.19557-167.19575-167.19575 + R1 1.40465 1.40413 1.40568 1.40925 1.41427 + R2 1.01489 1.01355 1.01245 1.01156 1.01089 + R3 1.00661 1.00687 1.00746 1.00826 1.00912 + R4 1.44212 1.44375 1.44475 1.44544 1.44560 + R5 1.01893 1.01776 1.01677 1.01601 1.01553 + R6 1.01500 1.01515 1.01526 1.01532 1.01529 + R7 1.02134 1.02084 1.02046 1.02033 1.02023 + A1 113.52411 113.60180 113.35449 112.84210 112.12114 + A2 109.87881 109.81276 109.59434 109.21368 108.76464 + A3 111.61851 111.23909 110.62894 109.91559 109.17996 + A4 107.99963 108.23133 108.26905 108.12913 107.82748 + A5 108.66438 108.66142 108.52554 108.12451 107.55772 + A6 107.98856 108.28444 108.53539 108.66328 108.69139 + A7 106.15010 106.23141 106.31328 106.39610 106.48907 + A8 108.57398 108.46265 108.35070 108.22521 108.10119 + A9 104.98171 105.24816 105.50157 105.74528 106.00661 + D1 78.32765 86.32764 94.32766 102.32765 110.32766 + D2 -38.57630 -31.05243 -23.29709 -15.15443 -6.72687 + D3 -155.89210-148.38926-141.54374-135.10952-128.83186 + D4 87.20395 94.23068 100.83151 107.40840 114.11360 + D5 -158.32775-158.32777-158.32775-158.32777-158.32777 + D6 -45.91791 -45.62325 -45.34365 -45.08119 -44.79304 + D7 -40.98677 -40.70579 -40.70931 -41.19268 -42.01152 + D8 71.42307 71.99873 72.27479 72.05390 71.52321 + 1391 1392 1393 1394 1395 + Eigenvalues -- -167.19567-167.19559-167.19560-167.19571-167.19590 + R1 1.42027 1.42654 1.43255 1.43785 1.44221 + R2 1.01052 1.01054 1.01091 1.01165 1.01254 + R3 1.01005 1.01099 1.01193 1.01289 1.01383 + R4 1.44540 1.44485 1.44403 1.44301 1.44188 + R5 1.01545 1.01568 1.01623 1.01689 1.01769 + R6 1.01522 1.01507 1.01488 1.01467 1.01444 + R7 1.02026 1.02036 1.02053 1.02081 1.02112 + A1 111.20419 110.18968 109.10946 108.07943 107.11683 + A2 108.28357 107.79809 107.32214 106.82465 106.33985 + A3 108.49206 107.87153 107.31528 106.80639 106.33721 + A4 107.40127 106.90121 106.37545 105.86184 105.40059 + A5 106.76657 105.88652 104.94510 104.08724 103.30889 + A6 108.60533 108.43959 108.23559 108.04475 107.90032 + A7 106.56638 106.64140 106.70129 106.74882 106.78185 + A8 107.97360 107.83892 107.71859 107.60760 107.53077 + A9 106.23500 106.43654 106.56517 106.61803 106.57274 + D1 118.32766 126.32767 134.32767 142.32764 150.32764 + D2 1.99273 10.84826 19.74475 28.54245 37.20078 + D3 -122.56312-116.19096-109.69532-103.06028 -96.28147 + D4 121.10196 128.32962 135.72176 143.15452 150.59166 + D5 -158.32778-158.32777-158.32777-158.32783-158.32783 + D6 -44.55228 -44.34709 -44.22668 -44.19531 -44.26773 + D7 -43.20977 -44.56924 -46.00486 -47.30805 -48.45749 + D8 70.56573 69.41143 68.09622 66.82447 65.60261 + 1396 1397 1398 1399 1400 + Eigenvalues -- -167.19613-167.19635-167.19651-167.19658-167.19652 + R1 1.44576 1.44817 1.45061 1.45223 1.45348 + R2 1.01353 1.01440 1.01511 1.01564 1.01592 + R3 1.01473 1.01562 1.01639 1.01708 1.01755 + R4 1.44077 1.43979 1.43878 1.43814 1.43780 + R5 1.01828 1.01880 1.01912 1.01915 1.01903 + R6 1.01423 1.01405 1.01389 1.01381 1.01380 + R7 1.02159 1.02202 1.02259 1.02314 1.02366 + A1 106.38269 105.78640 105.35541 105.09530 104.96754 + A2 105.79753 105.31087 104.76453 104.27727 103.89272 + A3 105.89817 105.48649 105.05337 104.65646 104.28492 + A4 104.96309 104.65394 104.30339 104.13624 104.09901 + A5 102.73750 102.31091 102.07551 101.96723 101.96240 + A6 107.82564 107.79087 107.78598 107.75788 107.74588 + A7 106.79845 106.81219 106.79514 106.76800 106.71466 + A8 107.46148 107.43973 107.43524 107.45919 107.49776 + A9 106.45820 106.25477 105.97789 105.64458 105.23820 + D1 158.32764 166.32764 174.32766-177.67235-169.67235 + D2 45.66693 53.97444 62.18512 70.31013 78.33715 + D3 -89.34456 -82.25940 -75.12978 -67.85285 -60.45027 + D4 157.99472 165.38740 172.72768-179.87037-172.44077 + D5 -158.32781-158.32783-158.32776-158.32777-158.32776 + D6 -44.42398 -44.66123 -44.98892 -45.37249 -45.84467 + D7 -49.32155 -49.94517 -50.35771 -50.55861 -50.58388 + D8 64.58228 63.72144 62.98113 62.39667 61.89921 + 1401 1402 1403 1404 1405 + Eigenvalues -- -167.19633-167.19602-167.19565-167.19533-167.19524 + R1 1.45402 1.45414 1.45293 1.45032 1.44462 + R2 1.01604 1.01597 1.01569 1.01511 1.01403 + R3 1.01794 1.01787 1.01749 1.01658 1.01527 + R4 1.43774 1.43799 1.43854 1.43943 1.44067 + R5 1.01861 1.01819 1.01763 1.01701 1.01648 + R6 1.01390 1.01410 1.01437 1.01473 1.01508 + R7 1.02425 1.02469 1.02514 1.02540 1.02551 + A1 104.93095 104.96299 105.07059 105.30471 105.80919 + A2 103.67617 103.74727 104.15646 105.09567 106.57012 + A3 103.90544 103.63373 103.52194 103.83533 104.70307 + A4 104.26371 104.65579 105.29754 106.22033 107.35666 + A5 102.02524 102.12293 102.24381 102.39096 102.63830 + A6 107.70797 107.67062 107.59055 107.51304 107.40878 + A7 106.63726 106.54892 106.42833 106.29445 106.14220 + A8 107.54609 107.60762 107.65884 107.71721 107.77280 + A9 104.78754 104.28840 103.75872 103.26015 102.84856 + D1 -161.67235-153.67238-145.67236-137.67241-129.67237 + D2 86.30112 94.17444 101.99625 109.69719 117.29058 + D3 -52.95729 -45.21696 -37.15161 -28.36708 -18.60500 + D4 -164.98383-157.37015-149.48300-140.99748-131.64205 + D5 -158.32776-158.32776-158.32773-158.32775-158.32782 + D6 -46.37338 -46.95551 -47.59038 -48.19130 -48.70179 + D7 -50.45926 -50.20005 -49.82414 -49.29336 -48.55828 + D8 61.49512 61.17220 60.91321 60.84309 61.06774 + 1406 1407 1408 1409 1410 + Eigenvalues -- -167.19560-167.19651-167.19780-167.19912-167.20017 + R1 1.43544 1.42334 1.41223 1.40487 1.40120 + R2 1.01251 1.01081 1.00971 1.00948 1.00990 + R3 1.01396 1.01327 1.01371 1.01508 1.01685 + R4 1.44215 1.44382 1.44531 1.44644 1.44695 + R5 1.01603 1.01571 1.01540 1.01510 1.01484 + R6 1.01535 1.01554 1.01565 1.01573 1.01581 + R7 1.02535 1.02497 1.02457 1.02433 1.02434 + A1 106.63679 107.73427 108.66473 109.06657 108.94963 + A2 108.54909 110.63563 112.10144 112.67932 112.62993 + A3 106.26697 108.15517 109.43270 109.75149 109.36251 + A4 108.61995 109.79571 110.66084 111.15823 111.39203 + A5 103.02019 103.56451 104.13170 104.53527 104.73389 + A6 107.34270 107.39711 107.68357 108.06298 108.53072 + A7 106.02482 105.98394 106.04623 106.17670 106.31857 + A8 107.85939 107.97032 108.06963 108.13677 108.18459 + A9 102.66579 102.77381 103.08491 103.41625 103.67133 + D1 -121.67234-113.67233-105.67216 -97.67217 -89.67212 + D2 124.70188 131.88823 138.87870 145.98014 153.20172 + D3 -7.55311 4.36178 15.40509 24.46538 31.85569 + D4 -121.17889-110.07765-100.04405 -91.88230 -85.27046 + D5 -158.32781-158.32781-158.32763-158.32766-158.32765 + D6 -48.92419 -48.77372 -48.35119 -47.88680 -47.51023 + D7 -47.57869 -46.36546 -45.11781 -44.16712 -43.53152 + D8 61.82493 63.18863 64.85863 66.27374 67.28590 + 1411 1412 1413 1414 1415 + Eigenvalues -- -167.20079-167.20089-167.20040-167.19931-167.19762 + R1 1.40004 1.40072 1.40288 1.40640 1.41116 + R2 1.01073 1.01175 1.01285 1.01396 1.01494 + R3 1.01883 1.02073 1.02242 1.02374 1.02452 + R4 1.44702 1.44676 1.44635 1.44589 1.44549 + R5 1.01465 1.01456 1.01455 1.01460 1.01470 + R6 1.01589 1.01597 1.01608 1.01620 1.01633 + R7 1.02453 1.02485 1.02527 1.02575 1.02625 + A1 108.55783 108.00412 107.37864 106.75200 106.20496 + A2 112.23639 111.69853 111.10749 110.51415 109.97037 + A3 108.52840 107.48795 106.35308 105.21195 104.16022 + A4 111.43850 111.34723 111.15170 110.88223 110.58123 + A5 104.84750 104.90499 104.94611 104.99020 105.03798 + A6 109.01554 109.49415 109.93906 110.31454 110.59381 + A7 106.46240 106.58866 106.68793 106.75472 106.78092 + A8 108.21212 108.22469 108.22461 108.21461 108.19882 + A9 103.84215 103.92183 103.91044 103.80854 103.62475 + D1 -81.67219 -73.67223 -65.67233 -57.67236 -49.67234 + D2 160.53785 167.98165 175.52856-176.80453-169.00808 + D3 38.28740 44.32296 50.24370 56.23119 62.45470 + D4 -79.50257 -74.02316 -68.55541 -62.90099 -56.88104 + D5 -158.32764-158.32765-158.32774-158.32777-158.32776 + D6 -47.23631 -47.08055 -47.04710 -47.13693 -47.34213 + D7 -43.08128 -42.77665 -42.57225 -42.45125 -42.40474 + D8 68.01005 68.47045 68.70839 68.73959 68.58089 + 1416 1417 1418 1419 1420 + Eigenvalues -- -167.19537-167.19268-167.18975-167.18686-167.18438 + R1 1.41709 1.42405 1.43175 1.43944 1.44611 + R2 1.01569 1.01618 1.01620 1.01609 1.01581 + R3 1.02466 1.02410 1.02270 1.02065 1.01818 + R4 1.44521 1.44490 1.44489 1.44433 1.44372 + R5 1.01483 1.01500 1.01528 1.01570 1.01637 + R6 1.01646 1.01656 1.01659 1.01651 1.01629 + R7 1.02674 1.02718 1.02746 1.02764 1.02761 + A1 105.81302 105.64798 105.77580 106.16714 106.82903 + A2 109.49763 109.07084 108.78908 108.52462 108.38019 + A3 103.28342 102.63153 102.45689 102.67470 103.48225 + A4 110.28113 110.00697 109.70872 109.41177 109.01083 + A5 105.08680 105.15704 105.17979 105.20681 105.21685 + A6 110.73924 110.77060 110.49037 110.06730 109.37738 + A7 106.76160 106.69752 106.59560 106.47036 106.34465 + A8 108.17934 108.15399 108.12868 108.11861 108.10615 + A9 103.37649 103.09573 102.84186 102.66124 102.59467 + D1 -41.67236 -33.67237 -25.67238 -17.67236 -9.67235 + D2 -161.05335-152.98917-144.51898-135.88800-126.89170 + D3 69.03604 76.02922 83.77136 92.08713 101.25428 + D4 -50.34494 -43.28757 -35.07524 -26.12851 -15.96507 + D5 -158.32778-158.32777-158.32778-158.32777-158.32774 + D6 -47.64382 -48.00538 -48.35269 -48.61958 -48.75743 + D7 -42.43825 -42.49806 -42.80979 -43.18875 -43.77923 + D8 68.24571 67.82432 67.16530 66.51944 65.79108 + 1421 1422 1423 1424 1425 + Eigenvalues -- -167.18261-167.18178-167.18192-167.18289-167.18446 + R1 1.45057 1.45123 1.44852 1.44300 1.43636 + R2 1.01561 1.01561 1.01612 1.01674 1.01769 + R3 1.01556 1.01320 1.01154 1.01025 1.00932 + R4 1.44284 1.44129 1.43965 1.43787 1.43668 + R5 1.01732 1.01850 1.01965 1.02083 1.02164 + R6 1.01594 1.01550 1.01505 1.01465 1.01438 + R7 1.02745 1.02732 1.02710 1.02689 1.02644 + A1 107.67523 108.61097 109.47852 110.21883 110.81893 + A2 108.32485 108.36648 108.40110 108.57366 108.68065 + A3 104.80630 106.40382 107.94929 109.27327 110.30262 + A4 108.49946 107.96956 107.51762 107.11669 106.84627 + A5 105.22545 105.34425 105.55327 105.93104 106.33119 + A6 108.48798 107.73255 107.13365 106.78762 106.61225 + A7 106.22453 106.12183 106.04864 105.99348 105.97789 + A8 108.10563 108.12585 108.17611 108.27071 108.37536 + A9 102.63827 102.75245 102.92059 103.10778 103.35142 + D1 -1.67236 6.32767 14.32765 22.32785 30.32768 + D2 -117.62402-108.57166 -99.78429 -91.38707 -83.25019 + D3 111.16292 121.52805 131.85454 141.98674 151.68820 + D4 -4.78874 6.62871 17.74260 28.27182 38.11034 + D5 -158.32777-158.32774-158.32775-158.32765-158.32776 + D6 -48.76234 -48.67047 -48.49146 -48.26370 -47.94928 + D7 -44.50744 -45.01344 -45.27757 -45.19310 -44.94117 + D8 65.05799 64.64384 64.55873 64.87085 65.43730 + 1426 1427 1428 1429 1430 + Eigenvalues -- -167.18635-167.18443-167.18237-167.18066-167.17956 + R1 1.42947 1.42880 1.43585 1.44271 1.44822 + R2 1.01852 1.01872 1.01793 1.01703 1.01626 + R3 1.00872 1.00838 1.00905 1.01000 1.01134 + R4 1.43606 1.44125 1.44184 1.44312 1.44486 + R5 1.02209 1.02192 1.02143 1.02056 1.01941 + R6 1.01425 1.01464 1.01482 1.01516 1.01561 + R7 1.02583 1.02539 1.02612 1.02666 1.02703 + A1 111.26354 111.42508 111.02907 110.49035 109.77964 + A2 108.81389 108.97134 108.80594 108.62799 108.47425 + A3 110.89056 111.20123 110.51131 109.44226 108.00830 + A4 106.72660 106.96082 107.14121 107.46532 107.89834 + A5 106.81714 106.72450 106.20825 105.76920 105.43355 + A6 106.66658 106.24821 106.22547 106.36701 106.74698 + A7 105.98039 105.98590 105.95198 105.96005 106.01491 + A8 108.49703 108.25459 108.11647 107.96831 107.82877 + A9 103.60859 103.21401 102.83035 102.51341 102.24578 + D1 38.32784 38.32779 30.32765 22.32777 14.32778 + D2 -75.48080 -75.06823 -82.88621 -90.98874 -99.45618 + D3 160.79482 161.40032 152.16333 142.39050 132.13749 + D4 46.98618 48.00430 38.94947 29.07399 18.35354 + D5 -158.32760-150.32771-150.32774-150.32774-150.32773 + D6 -47.60270 -40.15341 -40.66257 -41.07967 -41.41573 + D7 -44.41657 -36.60838 -37.12557 -37.41463 -37.42159 + D8 66.30833 73.56591 72.53960 71.83343 71.49040 + 1431 1432 1433 1434 1435 + Eigenvalues -- -167.17934-167.18012-167.18188-167.18441-167.18736 + R1 1.45108 1.45038 1.44619 1.43954 1.43175 + R2 1.01577 1.01560 1.01569 1.01589 1.01604 + R3 1.01320 1.01554 1.01817 1.02071 1.02282 + R4 1.44668 1.44826 1.44943 1.45014 1.45051 + R5 1.01815 1.01699 1.01606 1.01538 1.01495 + R6 1.01613 1.01663 1.01703 1.01728 1.01738 + R7 1.02727 1.02744 1.02756 1.02758 1.02744 + A1 108.93007 108.03014 107.19511 106.53492 106.11025 + A2 108.36938 108.33584 108.39133 108.54438 108.78551 + A3 106.35527 104.73544 103.42923 102.62890 102.38235 + A4 108.40220 108.91613 109.37202 109.73594 110.01931 + A5 105.22385 105.12670 105.09971 105.09966 105.09454 + A6 107.36579 108.15695 108.97942 109.68084 110.16577 + A7 106.10935 106.23207 106.37120 106.51290 106.64531 + A8 107.72060 107.64177 107.58555 107.55026 107.53334 + A9 102.03886 101.89329 101.83163 101.88380 102.05942 + D1 6.32780 -1.67230 -9.67233 -17.67237 -25.67237 + D2 -108.28836-117.38579-126.54079-135.53747-144.24622 + D3 121.64071 111.26193 101.37180 92.21343 83.83950 + D4 7.02456 -4.45156 -15.49666 -25.65167 -34.73435 + D5 -150.32779-150.32780-150.32776-150.32777-150.32778 + D6 -41.65278 -41.79631 -41.82895 -41.72344 -41.47451 + D7 -37.12402 -36.58113 -35.93845 -35.35135 -34.91940 + D8 71.55099 71.95035 72.56036 73.25298 73.93386 + 1436 1437 1438 1439 1440 + Eigenvalues -- -167.19040-167.19320-167.19556-167.19735-167.19852 + R1 1.42397 1.41679 1.41066 1.40578 1.40205 + R2 1.01597 1.01562 1.01491 1.01394 1.01280 + R3 1.02425 1.02494 1.02493 1.02408 1.02272 + R4 1.45074 1.45085 1.45094 1.45134 1.45176 + R5 1.01467 1.01448 1.01436 1.01429 1.01425 + R6 1.01734 1.01721 1.01702 1.01683 1.01665 + R7 1.02713 1.02672 1.02621 1.02568 1.02517 + A1 105.95741 106.06115 106.39882 106.93283 107.55766 + A2 109.11360 109.51884 110.01930 110.58972 111.21848 + A3 102.61792 103.20930 104.12986 105.23513 106.43727 + A4 110.27006 110.54194 110.80532 111.09101 111.35537 + A5 105.07586 105.05304 105.00389 104.95489 104.91713 + A6 110.41797 110.49389 110.33480 110.04760 109.66527 + A7 106.75336 106.82458 106.84550 106.82092 106.75104 + A8 107.53279 107.54764 107.58137 107.61222 107.64753 + A9 102.33219 102.64651 102.95632 103.20956 103.37944 + D1 -33.67237 -41.67233 -49.67221 -57.67220 -65.67231 + D2 -152.66102-160.87783-168.79658-176.57427 175.76649 + D3 76.17719 69.08109 62.54157 56.39487 50.50934 + D4 -42.81145 -50.12441 -56.58280 -62.50720 -68.05186 + D5 -150.32777-150.32775-150.32763-150.32761-150.32770 + D6 -41.11866 -40.72436 -40.34838 -40.05794 -39.88073 + D7 -34.64827 -34.46965 -34.46799 -34.53158 -34.65378 + D8 74.56084 75.13374 75.51125 75.73810 75.79319 + 1441 1442 1443 1444 1445 + Eigenvalues -- -167.19905-167.19897-167.19834-167.19723-167.19582 + R1 1.39963 1.39860 1.39931 1.40272 1.40959 + R2 1.01163 1.01050 1.00954 1.00901 1.00912 + R3 1.02100 1.01905 1.01700 1.01518 1.01372 + R4 1.45212 1.45235 1.45231 1.45180 1.45071 + R5 1.01429 1.01442 1.01464 1.01493 1.01527 + R6 1.01648 1.01633 1.01621 1.01613 1.01608 + R7 1.02471 1.02435 1.02414 1.02416 1.02446 + A1 108.18174 108.76535 109.21069 109.34660 109.01556 + A2 111.85964 112.47906 112.98227 113.14652 112.73471 + A3 107.65055 108.79606 109.75630 110.27715 110.07388 + A4 111.55002 111.65391 111.62889 111.41377 110.96769 + A5 104.88048 104.82188 104.71646 104.50810 104.12592 + A6 109.21292 108.72311 108.22201 107.70547 107.28356 + A7 106.64328 106.50595 106.34609 106.17823 106.01026 + A8 107.68986 107.72506 107.74920 107.75551 107.71915 + A9 103.45815 103.43580 103.30356 103.04879 102.65326 + D1 -73.67235 -81.67236 -89.67236 -97.67234-105.67236 + D2 168.22679 160.79113 153.45952 146.29286 139.20659 + D3 44.72798 38.91526 32.77972 25.66418 16.87751 + D4 -73.37289 -78.62125 -84.08839 -90.37062 -98.24353 + D5 -150.32773-150.32775-150.32776-150.32776-150.32775 + D6 -39.82134 -39.89346 -40.10519 -40.46636 -41.00319 + D7 -34.85922 -35.16575 -35.60424 -36.26905 -37.18906 + D8 75.64716 75.26854 74.61833 73.59234 72.13550 + 1446 1447 1448 1449 1450 + Eigenvalues -- -167.19439-167.19337-167.19300-167.19314-167.19357 + R1 1.42129 1.43458 1.44474 1.45052 1.45307 + R2 1.01015 1.01228 1.01405 1.01520 1.01584 + R3 1.01276 1.01388 1.01525 1.01670 1.01771 + R4 1.44912 1.44732 1.44580 1.44460 1.44377 + R5 1.01570 1.01591 1.01638 1.01694 1.01750 + R6 1.01603 1.01603 1.01586 1.01559 1.01526 + R7 1.02503 1.02569 1.02605 1.02607 1.02583 + A1 107.95159 106.71585 105.76101 105.23795 105.02191 + A2 111.28979 109.05042 106.87656 105.30225 104.35591 + A3 108.62494 106.40534 104.50996 103.48344 103.15598 + A4 110.16630 108.92982 107.57069 106.35807 105.41854 + A5 103.42775 102.91213 102.47464 102.24267 102.11256 + A6 107.05458 106.97656 107.07804 107.21681 107.37308 + A7 105.87564 105.91578 106.03977 106.20581 106.36680 + A8 107.61051 107.42429 107.23778 107.08565 106.96339 + A9 102.14496 101.84445 101.86828 102.19231 102.67395 + D1 -113.67234-121.67226-129.67235-137.67236-145.67216 + D2 132.19198 125.04265 117.64989 110.03458 102.24287 + D3 5.44202 -7.11002 -18.71476 -28.70218 -37.49631 + D4 -108.69367-120.39511-131.39252-140.99524-149.58128 + D5 -150.32774-150.32775-150.32783-150.32772-150.32763 + D6 -41.67951 -42.07573 -42.07203 -41.69993 -41.14052 + D7 -38.52396 -39.73672 -40.79705 -41.52444 -42.00559 + D8 70.12427 68.51530 67.45876 67.10335 67.18153 + 1451 1452 1453 1454 1455 + Eigenvalues -- -167.19405-167.19447-167.19475-167.19489-167.19490 + R1 1.45464 1.45465 1.45389 1.45274 1.45110 + R2 1.01618 1.01618 1.01606 1.01574 1.01518 + R3 1.01828 1.01829 1.01799 1.01744 1.01670 + R4 1.44318 1.44296 1.44312 1.44353 1.44429 + R5 1.01808 1.01851 1.01883 1.01897 1.01887 + R6 1.01496 1.01475 1.01462 1.01459 1.01465 + R7 1.02549 1.02503 1.02446 1.02387 1.02328 + A1 104.85309 104.81476 104.89573 105.02898 105.30252 + A2 103.76955 103.70898 103.89120 104.26277 104.73106 + A3 103.15690 103.47677 103.87691 104.29347 104.71455 + A4 104.68749 104.29359 104.13757 104.18146 104.35915 + A5 101.96939 101.85311 101.81157 101.79900 101.92316 + A6 107.40192 107.45420 107.46663 107.46743 107.46944 + A7 106.51159 106.62189 106.70859 106.77466 106.81678 + A8 106.85560 106.75542 106.66684 106.60628 106.55773 + A9 103.19221 103.69747 104.19819 104.62600 105.01006 + D1 -153.67238-161.67237-169.67235-177.67236 174.32763 + D2 94.51242 86.62797 78.68021 70.66952 62.56480 + D3 -45.76703 -53.45322 -60.92239 -68.28126 -75.53753 + D4 -157.58223-165.15288-172.56983-179.93938 172.69964 + D5 -150.32774-150.32775-150.32775-150.32776-150.32778 + D6 -40.54025 -39.96538 -39.40016 -38.91358 -38.48124 + D7 -42.45952 -42.73178 -42.83731 -42.83301 -42.62140 + D8 67.32797 67.63059 68.09028 68.58117 69.22514 + 1456 1457 1458 1459 1460 + Eigenvalues -- -167.19481-167.19466-167.19450-167.19438-167.19433 + R1 1.44886 1.44612 1.44253 1.43805 1.43281 + R2 1.01444 1.01355 1.01257 1.01167 1.01099 + R3 1.01589 1.01498 1.01395 1.01300 1.01196 + R4 1.44525 1.44639 1.44757 1.44872 1.44969 + R5 1.01854 1.01802 1.01736 1.01662 1.01593 + R6 1.01477 1.01492 1.01509 1.01527 1.01543 + R7 1.02269 1.02213 1.02155 1.02108 1.02067 + A1 105.72792 106.36675 107.14380 108.12570 109.16400 + A2 105.23386 105.76675 106.26892 106.78609 107.24781 + A3 105.14591 105.62365 106.10627 106.63162 107.16414 + A4 104.64715 104.99772 105.42535 105.87827 106.36807 + A5 102.18412 102.62028 103.23309 104.00912 104.89466 + A6 107.46537 107.52035 107.57266 107.74494 107.91699 + A7 106.83704 106.86016 106.85572 106.86930 106.84628 + A8 106.54357 106.54450 106.61948 106.69746 106.82854 + A9 105.31489 105.60783 105.79029 105.95380 105.98101 + D1 166.32766 158.32765 150.32763 142.32763 134.32765 + D2 54.37802 46.03353 37.58295 28.90236 20.12893 + D3 -82.69384 -89.67364 -96.56517-103.25938-109.88504 + D4 165.35652 158.03225 150.69015 143.31535 135.91624 + D5 -150.32776-150.32778-150.32784-150.32783-150.32781 + D6 -38.13267 -37.78919 -37.54977 -37.32190 -37.24140 + D7 -42.21316 -41.55763 -40.66565 -39.51746 -38.20971 + D8 69.98193 70.98097 72.11242 73.48848 74.87671 + 1461 1462 1463 1464 1465 + Eigenvalues -- -167.19437-167.19448-167.19457-167.19457-167.19437 + R1 1.42648 1.42058 1.41441 1.40919 1.40573 + R2 1.01058 1.01063 1.01100 1.01161 1.01256 + R3 1.01099 1.01003 1.00905 1.00810 1.00731 + R4 1.45051 1.45091 1.45114 1.45091 1.45023 + R5 1.01534 1.01519 1.01529 1.01572 1.01652 + R6 1.01557 1.01563 1.01568 1.01565 1.01555 + R7 1.02030 1.02007 1.01989 1.01980 1.01989 + A1 110.27214 111.25490 112.18973 112.93617 113.43264 + A2 107.78445 108.22122 108.74335 109.24593 109.62751 + A3 107.80560 108.41503 109.18547 109.98529 110.72299 + A4 106.89459 107.33679 107.77125 108.06966 108.19730 + A5 105.86217 106.72003 107.51601 108.10299 108.47458 + A6 108.15628 108.29782 108.38410 108.38434 108.21831 + A7 106.83448 106.78568 106.72023 106.65443 106.55794 + A8 106.97142 107.14754 107.32504 107.50880 107.69836 + A9 105.98846 105.89104 105.74486 105.59540 105.38454 + D1 126.32768 118.32768 110.32761 102.32763 94.32767 + D2 11.18607 2.40284 -6.31651 -14.78153 -22.85373 + D3 -116.23245-122.66658-128.79561-134.93227-141.33854 + D4 128.62594 121.40858 114.56028 107.95856 101.48005 + D5 -150.32776-150.32776-150.32780-150.32778-150.32775 + D6 -37.17271 -37.22566 -37.34177 -37.45927 -37.65923 + D7 -36.73572 -35.45118 -34.25120 -33.40049 -32.98144 + D8 76.41933 77.65092 78.73483 79.46802 79.68708 + 1466 1467 1468 1469 1470 + Eigenvalues -- -167.19389-167.19307-167.19190-167.19040-167.18860 + R1 1.40395 1.40422 1.40655 1.41065 1.41598 + R2 1.01364 1.01488 1.01625 1.01757 1.01854 + R3 1.00666 1.00630 1.00630 1.00664 1.00716 + R4 1.44914 1.44765 1.44584 1.44399 1.44239 + R5 1.01752 1.01869 1.01987 1.02092 1.02166 + R6 1.01540 1.01521 1.01498 1.01478 1.01462 + R7 1.02012 1.02056 1.02123 1.02217 1.02324 + A1 113.69378 113.68516 113.39548 112.91130 112.36579 + A2 109.91624 110.03613 109.95621 109.72509 109.43351 + A3 111.40263 111.89917 112.14266 112.13633 111.96340 + A4 108.16806 107.97972 107.66578 107.30928 107.01642 + A5 108.63272 108.59665 108.39325 108.06460 107.65288 + A6 107.97031 107.65563 107.31003 106.97302 106.67812 + A7 106.46593 106.36322 106.27267 106.18482 106.10840 + A8 107.89095 108.07381 108.23640 108.34243 108.37977 + A9 105.17734 104.92366 104.64913 104.31900 103.96695 + D1 86.32766 78.32763 70.32761 62.32767 54.32766 + D2 -30.62934 -38.13587 -45.45659 -52.71354 -60.02549 + D3 -148.02034-155.26718-163.23044-171.78988 179.36044 + D4 95.02265 88.26932 80.98536 73.16892 65.00730 + D5 -150.32776-150.32778-150.32779-150.32774-150.32775 + D6 -37.85214 -38.10830 -38.39222 -38.76391 -39.18542 + D7 -32.94390 -33.25361 -33.83272 -34.56100 -35.31939 + D8 79.53171 78.96587 78.10285 77.00283 75.82294 + 1471 1472 1473 1474 1475 + Eigenvalues -- -167.18657-167.18443-167.18259-167.18492-167.18711 + R1 1.42220 1.42893 1.42863 1.42189 1.41583 + R2 1.01893 1.01865 1.01868 1.01909 1.01866 + R3 1.00772 1.00831 1.00827 1.00763 1.00704 + R4 1.44137 1.44115 1.44629 1.44629 1.44733 + R5 1.02205 1.02198 1.02157 1.02149 1.02112 + R6 1.01455 1.01460 1.01468 1.01446 1.01448 + R7 1.02435 1.02533 1.02398 1.02257 1.02150 + A1 111.88020 111.45800 111.62017 112.00499 112.51651 + A2 109.15397 108.92921 109.19247 109.40166 109.63639 + A3 111.67235 111.22908 111.54229 111.95419 112.25677 + A4 106.86201 106.89765 107.29010 107.17870 107.23527 + A5 107.19550 106.71539 106.73811 107.24600 107.73219 + A6 106.44020 106.28403 105.86265 106.03084 106.27641 + A7 106.03687 105.98180 106.22909 106.33767 106.46070 + A8 108.33841 108.24545 108.19833 108.32595 108.26416 + A9 103.58854 103.20789 103.23262 103.79834 104.26851 + D1 46.32765 38.32766 38.32774 46.32780 54.32766 + D2 -67.46105 -75.07607 -74.78530 -67.16446 -59.70664 + D3 170.43720 161.42812 162.11982 171.06737-179.99342 + D4 56.64849 48.02440 49.00678 57.57511 65.97228 + D5 -150.32776-150.32775-142.32776-142.32764-142.32778 + D6 -39.66808 -40.16617 -32.04523 -31.29424 -30.72651 + D7 -36.02736 -36.63087 -28.62336 -28.01596 -27.31756 + D8 74.63232 73.53071 81.65917 83.01744 84.28371 + 1476 1477 1478 1479 1480 + Eigenvalues -- -167.18906-167.19067-167.19192-167.19278-167.19329 + R1 1.41062 1.40676 1.40447 1.40436 1.40612 + R2 1.01773 1.01646 1.01512 1.01386 1.01282 + R3 1.00657 1.00628 1.00634 1.00669 1.00738 + R4 1.44884 1.45063 1.45238 1.45395 1.45487 + R5 1.02035 1.01930 1.01814 1.01701 1.01593 + R6 1.01462 1.01481 1.01509 1.01532 1.01553 + R7 1.02050 1.01969 1.01920 1.01894 1.01887 + A1 113.05163 113.49968 113.76891 113.79360 113.50431 + A2 109.85817 110.00595 110.08408 109.88443 109.59638 + A3 112.38511 112.32059 112.01287 111.48211 110.74759 + A4 107.47093 107.77422 108.05189 108.24109 108.25963 + A5 108.17968 108.51133 108.73214 108.73371 108.62823 + A6 106.61160 106.93336 107.29514 107.60315 107.87230 + A7 106.58449 106.70909 106.79674 106.90243 106.99742 + A8 108.13212 107.92993 107.67202 107.38853 107.12468 + A9 104.67038 105.01793 105.23940 105.43207 105.57307 + D1 62.32780 70.32762 78.32766 86.32765 94.32766 + D2 -52.43186 -45.13222 -37.82068 -30.28839 -22.56066 + D3 -171.24967-162.87131-155.01000-147.86389-141.27804 + D4 73.99068 81.66885 88.84166 95.52007 101.83364 + D5 -142.32763-142.32777-142.32774-142.32776-142.32776 + D6 -30.26713 -29.90203 -29.72513 -29.58540 -29.50155 + D7 -26.52769 -25.83295 -25.24681 -24.98293 -24.95298 + D8 85.53281 86.59279 87.35581 87.75944 87.87322 + 1481 1482 1483 1484 1485 + Eigenvalues -- -167.19350-167.19348-167.19334-167.19317-167.19304 + R1 1.40989 1.41492 1.42098 1.42728 1.43337 + R2 1.01195 1.01126 1.01086 1.01082 1.01115 + R3 1.00821 1.00914 1.01010 1.01109 1.01209 + R4 1.45566 1.45590 1.45590 1.45554 1.45489 + R5 1.01525 1.01473 1.01466 1.01487 1.01540 + R6 1.01570 1.01582 1.01587 1.01586 1.01580 + R7 1.01899 1.01922 1.01955 1.01998 1.02046 + A1 112.98696 112.25376 111.34346 110.31423 109.23101 + A2 109.12868 108.64239 108.12512 107.62828 107.13393 + A3 109.93754 109.12081 108.34895 107.64693 107.01022 + A4 108.11955 107.84270 107.44700 106.98889 106.50639 + A5 108.22021 107.64792 106.84405 105.92824 104.95911 + A6 108.00260 108.04396 107.95769 107.79076 107.58703 + A7 107.05645 107.11285 107.12658 107.12993 107.10498 + A8 106.86991 106.61929 106.40734 106.20288 106.04021 + A9 105.64494 105.70088 105.69412 105.65139 105.53252 + D1 102.32765 110.32767 118.32766 126.32767 134.32768 + D2 -14.42028 -6.02360 2.68094 11.52896 20.41320 + D3 -135.04397-128.90424-122.75551-116.49041-110.09267 + D4 108.20810 114.74449 121.59777 128.71088 135.99285 + D5 -142.32777-142.32776-142.32778-142.32777-142.32777 + D6 -29.50968 -29.53540 -29.63407 -29.77434 -29.99387 + D7 -25.43906 -26.23537 -27.42018 -28.78683 -30.21968 + D8 87.37904 86.55699 85.27353 83.76660 82.11421 + 1486 1487 1488 1489 1490 + Eigenvalues -- -167.19300-167.19303-167.19310-167.19315-167.19315 + R1 1.43873 1.44326 1.44679 1.44956 1.45176 + R2 1.01181 1.01269 1.01366 1.01453 1.01535 + R3 1.01311 1.01413 1.01515 1.01606 1.01702 + R4 1.45400 1.45290 1.45178 1.45062 1.44959 + R5 1.01608 1.01685 1.01751 1.01807 1.01840 + R6 1.01570 1.01557 1.01546 1.01534 1.01527 + R7 1.02103 1.02161 1.02228 1.02288 1.02355 + A1 108.16344 107.18954 106.36142 105.76063 105.24878 + A2 106.65134 106.16284 105.66659 105.16649 104.67961 + A3 106.42809 105.88641 105.36476 104.89750 104.37872 + A4 106.03922 105.60107 105.21188 104.87258 104.58474 + A5 104.04188 103.23613 102.59791 102.14545 101.85860 + A6 107.39492 107.25523 107.17428 107.17447 107.15821 + A7 107.07536 107.03415 106.99603 106.94991 106.91185 + A8 105.90965 105.83290 105.78323 105.78495 105.84225 + A9 105.35958 105.11699 104.82418 104.47731 104.11887 + D1 142.32765 150.32765 158.32767 166.32766 174.32763 + D2 29.21451 37.86647 46.34539 54.63266 62.85125 + D3 -103.54322 -96.84357 -90.00981 -82.98449 -75.94827 + D4 143.34364 150.69524 158.00791 165.32052 172.57535 + D5 -142.32783-142.32782-142.32779-142.32781-142.32778 + D6 -30.26133 -30.58753 -30.95617 -31.36587 -31.76053 + D7 -31.55752 -32.71537 -33.62771 -34.27318 -34.71597 + D8 80.50897 79.02492 77.74391 76.68875 75.85129 + 1491 1492 1493 1494 1495 + Eigenvalues -- -167.19304-167.19280-167.19242-167.19189-167.19129 + R1 1.45360 1.45478 1.45549 1.45549 1.45439 + R2 1.01593 1.01629 1.01649 1.01643 1.01609 + R3 1.01773 1.01832 1.01861 1.01851 1.01785 + R4 1.44882 1.44829 1.44813 1.44830 1.44881 + R5 1.01852 1.01842 1.01812 1.01769 1.01716 + R6 1.01525 1.01531 1.01546 1.01570 1.01599 + R7 1.02417 1.02472 1.02526 1.02568 1.02598 + A1 104.96841 104.77903 104.71146 104.71972 104.81925 + A2 104.20485 103.87983 103.70547 103.85528 104.43598 + A3 103.91613 103.44972 103.01613 102.70551 102.66280 + A4 104.38359 104.37915 104.55158 104.98051 105.71060 + A5 101.73218 101.70155 101.76030 101.83968 101.94860 + A6 107.16759 107.16520 107.15645 107.10333 107.01605 + A7 106.84448 106.76328 106.67134 106.54132 106.38421 + A8 105.91204 106.03533 106.16184 106.30780 106.48097 + A9 103.68153 103.20776 102.71987 102.17986 101.66649 + D1 -177.67233-169.67236-161.67234-153.67240-145.67235 + D2 70.95210 78.96701 86.89957 94.78731 102.59635 + D3 -68.73848 -61.43372 -53.99145 -46.27392 -38.07923 + D4 179.88595-172.79435-165.41955-157.81420-149.81053 + D5 -142.32776-142.32778-142.32782-142.32778-142.32773 + D6 -32.25043 -32.76390 -33.29614 -33.89403 -34.46184 + D7 -34.93428 -34.97093 -34.83926 -34.59628 -34.20829 + D8 75.14304 74.59295 74.19243 73.83747 73.65761 + 1496 1497 1498 1499 1500 + Eigenvalues -- -167.19078-167.19061-167.19106-167.19226-167.19387 + R1 1.45133 1.44484 1.43363 1.41878 1.40688 + R2 1.01536 1.01398 1.01193 1.00968 1.00848 + R3 1.01675 1.01509 1.01357 1.01294 1.01361 + R4 1.44960 1.45088 1.45244 1.45429 1.45595 + R5 1.01656 1.01603 1.01558 1.01525 1.01489 + R6 1.01626 1.01642 1.01641 1.01625 1.01616 + R7 1.02605 1.02582 1.02519 1.02423 1.02346 + A1 105.10478 105.72884 106.84586 108.35447 109.43444 + A2 105.50264 107.27435 109.64673 112.05924 113.42050 + A3 103.12622 104.46877 106.74071 109.36947 110.82305 + A4 106.74174 108.04703 109.47542 110.69662 111.44312 + A5 102.10233 102.38366 102.86818 103.59142 104.25928 + A6 106.88179 106.72419 106.57452 106.59809 106.90191 + A7 106.21801 106.04707 105.93522 105.97920 106.16176 + A8 106.68570 106.93486 107.22282 107.46329 107.53945 + A9 101.27571 101.12164 101.33301 101.96667 102.63699 + D1 -137.67237-129.67234-121.67237-113.67233-105.67215 + D2 110.32521 117.90695 125.30120 132.40516 139.36052 + D3 -29.07167 -18.60819 -6.35342 7.09016 18.63577 + D4 -141.07408-131.02890-119.37985-106.83235 -96.33156 + D5 -142.32773-142.32776-142.32777-142.32775-142.32771 + D6 -34.88392 -35.02668 -34.72196 -33.89558 -33.03012 + D7 -33.65957 -32.85138 -31.73538 -30.31923 -29.00437 + D8 73.78424 74.44971 75.87043 78.11295 80.29322 + 1501 1502 1503 1504 1505 + Eigenvalues -- -167.19539-167.19654-167.19717-167.19722-167.19662 + R1 1.40085 1.39818 1.39782 1.39911 1.40161 + R2 1.00862 1.00933 1.01038 1.01150 1.01264 + R3 1.01533 1.01734 1.01946 1.02125 1.02298 + R4 1.45697 1.45750 1.45764 1.45741 1.45718 + R5 1.01447 1.01413 1.01390 1.01380 1.01376 + R6 1.01624 1.01637 1.01655 1.01676 1.01701 + R7 1.02320 1.02322 1.02347 1.02387 1.02436 + A1 109.65914 109.41780 108.93766 108.32790 107.72167 + A2 113.59616 113.27097 112.68459 112.00428 111.35444 + A3 110.78924 110.07677 109.01014 107.81081 106.58555 + A4 111.80599 111.98307 111.99024 111.87541 111.68954 + A5 104.64262 104.82661 104.91873 104.95300 104.97960 + A6 107.34346 107.84481 108.34326 108.85969 109.30095 + A7 106.36348 106.54638 106.70670 106.82969 106.92656 + A8 107.50102 107.43680 107.35534 107.28382 107.21056 + A9 103.04246 103.25322 103.31355 103.25379 103.09150 + D1 -97.67218 -89.67220 -81.67215 -73.67225 -65.67221 + D2 146.45436 153.66706 161.01603 168.43809 175.99128 + D3 26.89261 33.54516 39.43684 45.10478 50.85977 + D4 -88.98085 -83.11558 -77.87497 -72.78488 -67.47674 + D5 -142.32761-142.32762-142.32757-142.32772-142.32762 + D6 -32.49945 -32.20740 -32.10312 -32.14773 -32.32097 + D7 -28.11100 -27.50171 -27.08807 -26.79860 -26.60418 + D8 81.71716 82.61851 83.13638 83.38139 83.40247 + 1506 1507 1508 1509 1510 + Eigenvalues -- -167.19537-167.19347-167.19099-167.18808-167.18496 + R1 1.40565 1.41074 1.41697 1.42415 1.43204 + R2 1.01377 1.01468 1.01531 1.01569 1.01575 + R3 1.02426 1.02492 1.02501 1.02437 1.02294 + R4 1.45684 1.45673 1.45650 1.45635 1.45613 + R5 1.01375 1.01385 1.01397 1.01414 1.01441 + R6 1.01727 1.01753 1.01775 1.01792 1.01796 + R7 1.02490 1.02541 1.02593 1.02634 1.02662 + A1 107.10469 106.63740 106.33224 106.26011 106.44090 + A2 110.68942 110.12017 109.60787 109.17289 108.82716 + A3 105.33597 104.23319 103.29927 102.59971 102.33041 + A4 111.43091 111.16421 110.93328 110.73614 110.53182 + A5 105.00381 105.03850 105.06222 105.09412 105.10044 + A6 109.64971 109.93476 110.06424 110.08446 109.82419 + A7 106.99630 107.02133 106.97897 106.91311 106.80294 + A8 107.15191 107.10407 107.08846 107.08308 107.11541 + A9 102.84934 102.53683 102.16072 101.81989 101.54484 + D1 -57.67234 -49.67233 -41.67238 -33.67237 -25.67237 + D2 -176.30541-168.52723-160.57547-152.51607-144.10640 + D3 56.65886 62.83260 69.35755 76.32550 83.95201 + D4 -61.97422 -56.02230 -49.54555 -42.51821 -34.48202 + D5 -142.32775-142.32775-142.32780-142.32776-142.32777 + D6 -32.59065 -32.95453 -33.40509 -33.82050 -34.16387 + D7 -26.51303 -26.45440 -26.48367 -26.54885 -26.81448 + D8 83.22408 82.91881 82.43903 81.95841 81.34943 + 1511 1512 1513 1514 1515 + Eigenvalues -- -167.18194-167.17940-167.17765-167.17692-167.17723 + R1 1.43987 1.44658 1.45099 1.45163 1.44870 + R2 1.01566 1.01559 1.01563 1.01594 1.01646 + R3 1.02084 1.01830 1.01559 1.01322 1.01148 + R4 1.45568 1.45488 1.45378 1.45209 1.45027 + R5 1.01484 1.01550 1.01647 1.01761 1.01884 + R6 1.01784 1.01754 1.01707 1.01650 1.01589 + R7 1.02673 1.02668 1.02649 1.02621 1.02587 + A1 106.87264 107.52003 108.31718 109.19076 109.92345 + A2 108.57130 108.40797 108.34553 108.38894 108.48877 + A3 102.54857 103.32409 104.65271 106.28166 107.94854 + A4 110.29153 109.96279 109.50451 108.99730 108.51930 + A5 105.09505 105.08515 105.07876 105.16183 105.37825 + A6 109.32763 108.61466 107.71822 106.94811 106.33924 + A7 106.66618 106.51707 106.36692 106.24762 106.15260 + A8 107.18341 107.28533 107.42254 107.56116 107.75409 + A9 101.38560 101.36421 101.47601 101.67770 101.97614 + D1 -17.67237 -9.67234 -1.67234 6.32767 14.32763 + D2 -135.39615-126.39262-117.12772-108.04733 -99.24015 + D3 92.29079 101.41340 111.31360 121.70250 132.15553 + D4 -25.43299 -15.30687 -4.14178 7.32750 18.58775 + D5 -142.32777-142.32776-142.32775-142.32774-142.32776 + D6 -34.37270 -34.41761 -34.29899 -34.06584 -33.69086 + D7 -27.24562 -27.83857 -28.56858 -29.11877 -29.39541 + D8 80.70945 80.07158 79.46018 79.14313 79.24150 + 1516 1517 1518 1519 1520 + Eigenvalues -- -167.17846-167.18035-167.18259-167.18110-167.17865 + R1 1.44308 1.43605 1.42880 1.42951 1.43708 + R2 1.01730 1.01817 1.01882 1.01890 1.01816 + R3 1.00995 1.00894 1.00819 1.00814 1.00885 + R4 1.44816 1.44680 1.44616 1.45007 1.45076 + R5 1.02007 1.02098 1.02148 1.02087 1.02039 + R6 1.01533 1.01489 1.01459 1.01404 1.01443 + R7 1.02540 1.02466 1.02369 1.02082 1.02190 + A1 110.65609 111.17577 111.59977 111.70900 111.27723 + A2 108.68506 108.91903 109.15199 109.32210 109.04195 + A3 109.49842 110.66945 111.47904 111.73123 110.86588 + A4 107.96674 107.55651 107.27747 107.66081 108.01066 + A5 105.72186 106.17821 106.69800 106.84518 106.22705 + A6 105.96063 105.81141 105.84981 105.42767 105.46407 + A7 106.11436 106.14054 106.22356 106.80441 106.65063 + A8 107.94017 108.11990 108.25440 108.50757 108.40220 + A9 102.34115 102.79267 103.30246 104.17860 103.51875 + D1 22.32773 30.32785 38.32768 38.32777 30.32765 + D2 -90.72587 -82.58651 -74.74617 -74.50836 -82.41730 + D3 142.59636 152.53146 161.99657 162.51513 152.92775 + D4 29.54276 39.61710 48.92272 49.67900 40.18281 + D5 -142.32781-142.32773-142.32780-134.32777-134.32775 + D6 -33.21792 -32.61890 -31.94407 -22.55544 -23.43342 + D7 -29.43401 -29.16612 -28.68067 -20.53988 -21.07262 + D8 79.67587 80.54271 81.70306 91.23246 89.82170 + 1521 1522 1523 1524 1525 + Eigenvalues -- -167.17657-167.17519-167.17476-167.17543-167.17714 + R1 1.44426 1.44989 1.45260 1.45166 1.44726 + R2 1.01755 1.01679 1.01618 1.01575 1.01553 + R3 1.01009 1.01157 1.01354 1.01595 1.01858 + R4 1.45223 1.45416 1.45619 1.45798 1.45935 + R5 1.01937 1.01814 1.01684 1.01566 1.01474 + R6 1.01504 1.01576 1.01651 1.01722 1.01779 + R7 1.02284 1.02359 1.02416 1.02457 1.02485 + A1 110.72853 110.09452 109.34559 108.54455 107.79317 + A2 108.75613 108.53262 108.40122 108.37547 108.45236 + A3 109.47597 107.84495 106.07634 104.43406 103.16821 + A4 108.55304 109.14459 109.74804 110.29908 110.74095 + A5 105.80782 105.46791 105.27844 105.21316 105.21603 + A6 105.55417 105.95794 106.60567 107.42312 108.26552 + A7 106.56465 106.55013 106.60623 106.71225 106.84264 + A8 108.22953 107.98335 107.72385 107.47790 107.25619 + A9 102.89376 102.34769 101.91519 101.59632 101.39800 + D1 22.32782 14.32781 6.32777 -1.67228 -9.67234 + D2 -90.56376 -99.12721-108.05507-117.23103-126.43639 + D3 142.65836 132.15406 121.54832 111.18745 101.38542 + D4 29.76678 18.69904 7.16549 -4.37129 -15.37863 + D5 -134.32770-134.32771-134.32777-134.32778-134.32774 + D6 -24.26361 -24.99801 -25.57410 -25.99237 -26.25354 + D7 -21.26818 -21.19287 -20.79824 -20.16550 -19.46006 + D8 88.79591 88.13682 87.95543 88.16991 88.61414 + 1526 1527 1528 1529 1530 + Eigenvalues -- -167.17968-167.18273-167.18592-167.18894-167.19153 + R1 1.44043 1.43251 1.42453 1.41711 1.41077 + R2 1.01544 1.01541 1.01530 1.01501 1.01442 + R3 1.02108 1.02314 1.02452 1.02520 1.02513 + R4 1.46026 1.46076 1.46105 1.46119 1.46120 + R5 1.01407 1.01364 1.01336 1.01317 1.01308 + R6 1.01816 1.01833 1.01829 1.01811 1.01784 + R7 1.02498 1.02493 1.02472 1.02434 1.02390 + A1 107.17597 106.74393 106.54323 106.56536 106.82486 + A2 108.63436 108.91011 109.27159 109.70079 110.21733 + A3 102.44273 102.26082 102.57170 103.23323 104.20208 + A4 111.04977 111.25555 111.41566 111.60285 111.76284 + A5 105.24051 105.26747 105.28004 105.30041 105.25971 + A6 108.98693 109.49919 109.77508 109.87525 109.72595 + A7 106.97704 107.10302 107.20563 107.28661 107.30542 + A8 107.07044 106.93333 106.84838 106.81532 106.82236 + A9 101.35040 101.46001 101.70994 102.06976 102.44877 + D1 -17.67237 -25.67237 -33.67237 -41.67235 -49.67222 + D2 -135.45900-144.19066-152.61206-160.84396-168.72521 + D3 92.34015 84.05103 76.47242 69.43924 62.94081 + D4 -25.44648 -34.46726 -42.46727 -49.73236 -56.11218 + D5 -134.32776-134.32777-134.32777-134.32776-134.32767 + D6 -26.32836 -26.20952 -25.92039 -25.49380 -25.05389 + D7 -18.84154 -18.38458 -18.10680 -17.90806 -17.95516 + D8 89.15787 89.73367 90.30058 90.92590 91.31862 + 1531 1532 1533 1534 1535 + Eigenvalues -- -167.19354-167.19489-167.19557-167.19558-167.19496 + R1 1.40493 1.40151 1.39864 1.39706 1.39715 + R2 1.01351 1.01245 1.01126 1.01004 1.00896 + R3 1.02451 1.02303 1.02132 1.01934 1.01728 + R4 1.46148 1.46163 1.46179 1.46192 1.46185 + R5 1.01301 1.01299 1.01307 1.01324 1.01351 + R6 1.01754 1.01717 1.01682 1.01649 1.01621 + R7 1.02336 1.02282 1.02232 1.02186 1.02154 + A1 107.27146 107.83824 108.45983 109.07625 109.58927 + A2 110.82428 111.48807 112.19352 112.91520 113.56138 + A3 105.41224 106.67643 107.99588 109.31148 110.47334 + A4 111.99899 112.19802 112.36850 112.46404 112.45171 + A5 105.21934 105.22462 105.20125 105.15348 105.06247 + A6 109.49085 109.06378 108.60815 108.10177 107.54907 + A7 107.30703 107.25435 107.17059 107.05512 106.91441 + A8 106.85618 106.93402 107.03389 107.15679 107.29201 + A9 102.83361 103.17800 103.42787 103.58473 103.61913 + D1 -57.67233 -65.67228 -73.67239 -81.67240 -89.67236 + D2 -176.54400 175.86083 168.33304 160.92054 153.64383 + D3 56.91127 51.11382 45.53372 40.06907 34.39848 + D4 -61.96040 -67.35308 -72.46086 -77.33799 -82.28533 + D5 -134.32774-134.32768-134.32773-134.32776-134.32780 + D6 -24.60253 -24.20043 -23.90933 -23.72779 -23.69159 + D7 -18.01095 -18.15393 -18.36761 -18.68499 -19.13979 + D8 91.71427 91.97332 92.05079 91.91499 91.49642 + 1536 1537 1538 1539 1540 + Eigenvalues -- -167.19379-167.19217-167.19035-167.18888-167.18826 + R1 1.39898 1.40399 1.41526 1.43202 1.44504 + R2 1.00805 1.00768 1.00865 1.01130 1.01384 + R3 1.01523 1.01343 1.01244 1.01305 1.01476 + R4 1.46143 1.46051 1.45895 1.45707 1.45542 + R5 1.01387 1.01429 1.01469 1.01503 1.01547 + R6 1.01598 1.01585 1.01594 1.01635 1.01665 + R7 1.02138 1.02153 1.02228 1.02358 1.02459 + A1 109.94386 109.88764 108.87725 107.07450 105.67765 + A2 114.07111 114.13601 113.06198 110.47194 107.76257 + A3 111.40787 111.73122 110.51990 107.45734 104.58491 + A4 112.31815 112.01517 111.43206 110.28172 108.80252 + A5 104.90123 104.56668 103.87413 102.98542 102.40600 + A6 107.03015 106.55503 106.22481 106.15472 106.35223 + A7 106.74653 106.54451 106.29734 106.14083 106.18553 + A8 107.42561 107.54431 107.57357 107.32780 106.93449 + A9 103.51538 103.19138 102.45161 101.42803 100.82200 + D1 -97.67237-105.67234-113.67235-121.67232-129.67231 + D2 146.42499 139.32729 132.36511 125.39650 118.02994 + D3 28.29819 20.73667 9.57228 -4.95090 -18.29262 + D4 -87.60445 -94.26369-104.39026-117.88209-130.59036 + D5 -134.32776-134.32773-134.32774-134.32776-134.32776 + D6 -23.82573 -24.23203 -25.16602 -26.48726 -27.30534 + D7 -19.71623 -20.54864 -21.83813 -23.44537 -24.66913 + D8 90.78580 89.54706 87.32359 84.39513 82.35329 + 1541 1542 1543 1544 1545 + Eigenvalues -- -167.18840-167.18897-167.18966-167.19031-167.19082 + R1 1.45225 1.45545 1.45688 1.45671 1.45599 + R2 1.01545 1.01632 1.01672 1.01680 1.01662 + R3 1.01653 1.01786 1.01867 1.01883 1.01859 + R4 1.45423 1.45351 1.45287 1.45268 1.45289 + R5 1.01603 1.01663 1.01717 1.01754 1.01780 + R6 1.01663 1.01646 1.01619 1.01601 1.01585 + R7 1.02509 1.02519 1.02509 1.02477 1.02437 + A1 104.95956 104.68170 104.53323 104.53752 104.65397 + A2 105.79295 104.56635 103.86440 103.70790 103.81227 + A3 102.94322 102.29871 102.21194 102.51077 102.95242 + A4 107.39716 106.27650 105.46911 105.01031 104.80398 + A5 102.09479 101.96965 101.85914 101.77768 101.74637 + A6 106.57566 106.76731 106.85338 106.92613 106.94253 + A7 106.34695 106.51600 106.67746 106.80808 106.90733 + A8 106.57621 106.25418 106.03030 105.81666 105.62146 + A9 100.77807 101.03132 101.46366 101.94201 102.43810 + D1 -137.67233-145.67213-153.67239-161.67237-169.67234 + D2 110.43400 102.66715 94.88957 86.99299 79.05423 + D3 -29.22031 -38.47900 -46.87060 -54.59866 -62.04267 + D4 -141.11399-150.13972-158.30864-165.93330-173.31610 + D5 -134.32781-134.32762-134.32775-134.32776-134.32775 + D6 -27.43148 -27.20965 -26.75336 -26.25439 -25.74100 + D7 -25.52233 -26.05027 -26.47117 -26.72020 -26.83207 + D8 81.37399 81.06770 81.10322 81.35316 81.75468 + 1546 1547 1548 1549 1550 + Eigenvalues -- -167.19117-167.19139-167.19150-167.19156-167.19162 + R1 1.45475 1.45302 1.45069 1.44780 1.44397 + R2 1.01623 1.01559 1.01481 1.01391 1.01293 + R3 1.01806 1.01727 1.01633 1.01536 1.01432 + R4 1.45337 1.45412 1.45510 1.45615 1.45723 + R5 1.01786 1.01773 1.01735 1.01680 1.01606 + R6 1.01578 1.01578 1.01581 1.01585 1.01593 + R7 1.02385 1.02328 1.02263 1.02196 1.02127 + A1 104.85113 105.18105 105.68926 106.37323 107.25503 + A2 104.10863 104.53607 105.01296 105.49728 105.98903 + A3 103.42514 103.92984 104.45671 104.98357 105.55063 + A4 104.79344 104.94684 105.22210 105.56754 105.96366 + A5 101.78911 101.95194 102.26462 102.75597 103.44561 + A6 106.94231 106.93856 106.93455 106.96138 107.06255 + A7 107.00519 107.07505 107.14582 107.21795 107.29321 + A8 105.46393 105.34106 105.25993 105.22921 105.23781 + A9 102.91677 103.35972 103.79812 104.20985 104.58932 + D1 -177.67236 174.32762 166.32762 158.32766 150.32766 + D2 71.04231 62.93606 54.73074 46.39171 37.85921 + D3 -69.35277 -76.52240 -83.56354 -90.50444 -97.27540 + D4 179.36190 172.08604 164.83958 157.55961 150.25616 + D5 -134.32776-134.32780-134.32782-134.32777-134.32779 + D6 -25.23233 -24.76031 -24.27510 -23.79700 -23.33590 + D7 -26.78897 -26.54755 -26.08879 -25.38638 -24.40324 + D8 82.30646 83.01993 83.96393 85.14439 86.58865 + 1551 1552 1553 1554 1555 + Eigenvalues -- -167.19171-167.19188-167.19212-167.19239-167.19261 + R1 1.43951 1.43363 1.42779 1.42104 1.41532 + R2 1.01208 1.01140 1.01112 1.01118 1.01160 + R3 1.01328 1.01222 1.01120 1.01017 1.00921 + R4 1.45810 1.45895 1.45930 1.45946 1.45934 + R5 1.01535 1.01462 1.01414 1.01392 1.01409 + R6 1.01600 1.01604 1.01603 1.01596 1.01580 + R7 1.02060 1.01993 1.01931 1.01871 1.01822 + A1 108.22591 109.38813 110.41584 111.51193 112.37010 + A2 106.45502 106.98937 107.43300 108.02371 108.48506 + A3 106.11304 106.77202 107.40659 108.21378 108.98414 + A4 106.37732 106.87071 107.30225 107.79371 108.13074 + A5 104.26763 105.26641 106.21441 107.21081 107.95826 + A6 107.20067 107.43957 107.61421 107.83281 107.87072 + A7 107.36931 107.45041 107.51491 107.56792 107.59090 + A8 105.30009 105.40368 105.57491 105.77148 106.02443 + A9 104.91439 105.23897 105.46833 105.69147 105.83407 + D1 142.32767 134.32768 126.32767 118.32763 110.32767 + D2 29.20077 20.28564 11.45114 2.47119 -6.13210 + D3 -103.97355-110.37004-116.83571-122.88560-129.10815 + D4 142.89955 135.58791 128.28776 121.25796 114.43209 + D5 -134.32779-134.32776-134.32778-134.32782-134.32777 + D6 -22.91081 -22.46407 -22.09957 -21.73340 -21.44382 + D7 -23.23513 -21.76631 -20.38934 -18.88030 -17.81122 + D8 88.18185 90.09738 91.83887 93.71412 95.07274 + 1556 1557 1558 1559 1560 + Eigenvalues -- -167.19269-167.19251-167.19200-167.19110-167.18979 + R1 1.41012 1.40667 1.40472 1.40482 1.40704 + R2 1.01226 1.01314 1.01412 1.01523 1.01647 + R3 1.00824 1.00743 1.00670 1.00625 1.00619 + R4 1.45888 1.45817 1.45714 1.45575 1.45415 + R5 1.01456 1.01537 1.01638 1.01752 1.01864 + R6 1.01558 1.01528 1.01497 1.01461 1.01428 + R7 1.01780 1.01750 1.01735 1.01736 1.01760 + A1 113.11658 113.60980 113.90515 113.92921 113.68150 + A2 109.04052 109.47410 109.86617 110.10738 110.12874 + A3 109.89160 110.72664 111.54733 112.19432 112.56555 + A4 108.41730 108.51528 108.48950 108.30061 108.01682 + A5 108.57095 108.89246 109.02525 108.94932 108.74942 + A6 107.83926 107.64220 107.35896 106.99887 106.60880 + A7 107.58207 107.55999 107.50213 107.44469 107.35859 + A8 106.30723 106.62838 106.97495 107.34639 107.71247 + A9 105.93890 106.01696 106.01971 105.99774 105.85805 + D1 102.32764 94.32766 86.32763 78.32766 70.32768 + D2 -14.57641 -22.57165 -30.29287 -37.72031 -45.00162 + D3 -135.07847-141.32298-147.70613-154.61971-162.29710 + D4 108.01748 101.77770 95.67337 89.33232 82.37360 + D5 -134.32780-134.32776-134.32779-134.32776-134.32775 + D6 -21.19597 -20.96524 -20.82440 -20.69929 -20.72610 + D7 -16.95427 -16.62882 -16.63964 -17.02038 -17.60116 + D8 96.17755 96.73370 96.86374 96.60809 96.00048 + 1561 1562 1563 1564 1565 + Eigenvalues -- -167.18807-167.18599-167.18362-167.18110-167.18034 + R1 1.41093 1.41615 1.42243 1.42950 1.43110 + R2 1.01769 1.01860 1.01902 1.01885 1.01891 + R3 1.00643 1.00689 1.00747 1.00801 1.00824 + R4 1.45242 1.45103 1.45012 1.45007 1.45137 + R5 1.01968 1.02046 1.02086 1.02094 1.02010 + R6 1.01400 1.01385 1.01383 1.01403 1.01286 + R7 1.01807 1.01881 1.01973 1.02083 1.01687 + A1 113.21630 112.68137 112.15101 111.71988 111.67077 + A2 110.03793 109.82577 109.60486 109.30077 109.53634 + A3 112.68538 112.60347 112.29669 111.77715 111.91584 + A4 107.70810 107.51425 107.47597 107.62517 107.98570 + A5 108.39440 107.92965 107.40245 106.78573 107.20728 + A6 106.23930 105.89255 105.61925 105.42555 104.99412 + A7 107.26015 107.12348 106.97502 106.78483 107.86829 + A8 108.05703 108.31849 108.48505 108.50014 109.02256 + A9 105.63921 105.25859 104.79223 104.13380 106.09526 + D1 62.32762 54.32763 46.32764 38.32762 38.32770 + D2 -52.22612 -59.49522 -66.90661 -74.46155 -74.33448 + D3 -170.57763-179.26741 171.76722 162.56601 162.88018 + D4 74.86863 66.90974 58.53296 49.77684 50.21800 + D5 -134.32774-134.32774-134.32778-134.32778-126.32778 + D6 -20.86141 -21.24349 -21.77621 -22.61977 -11.54005 + D7 -18.35021 -19.14592 -19.89687 -20.62430 -12.18929 + D8 95.11612 93.93832 92.65470 91.08371 102.59844 + 1566 1567 1568 1569 1570 + Eigenvalues -- -167.18304-167.18555-167.18772-167.18949-167.19082 + R1 1.42394 1.41749 1.41221 1.40838 1.40624 + R2 1.01910 1.01864 1.01793 1.01684 1.01569 + R3 1.00760 1.00699 1.00658 1.00643 1.00654 + R4 1.45118 1.45199 1.45326 1.45485 1.45645 + R5 1.02000 1.01966 1.01889 1.01785 1.01670 + R6 1.01267 1.01275 1.01307 1.01351 1.01400 + R7 1.01605 1.01554 1.01528 1.01525 1.01539 + A1 112.17115 112.73217 113.29311 113.72047 113.96805 + A2 109.73232 109.92836 110.01746 110.02828 109.92576 + A3 112.50294 112.79987 112.79207 112.55507 112.08818 + A4 107.78010 107.78267 108.00779 108.30958 108.60326 + A5 107.76342 108.31573 108.83057 109.20900 109.44621 + A6 105.23502 105.51628 105.92825 106.32257 106.74373 + A7 108.07555 108.18916 108.25873 108.28573 108.28551 + A8 108.82782 108.50346 108.06469 107.58389 107.09569 + A9 106.69373 107.04379 107.17875 107.18729 107.08383 + D1 46.32764 54.32771 62.32781 70.32780 78.32767 + D2 -66.78308 -59.38157 -52.23836 -45.06215 -37.85309 + D3 172.14749-178.88752-170.39086-162.36367-154.88286 + D4 59.03677 67.40320 75.04296 82.24638 88.93639 + D5 -126.32774-126.32770-126.32763-126.32768-126.32774 + D6 -10.82619 -10.52340 -10.55838 -10.78489 -11.15653 + D7 -11.53112 -10.76183 -9.85826 -9.06828 -8.41713 + D8 103.97042 105.04247 105.91098 106.47451 106.75408 + 1571 1572 1573 1574 1575 + Eigenvalues -- -167.19171-167.19219-167.19230-167.19214-167.19179 + R1 1.40604 1.40778 1.41120 1.41617 1.42213 + R2 1.01466 1.01369 1.01283 1.01215 1.01170 + R3 1.00700 1.00769 1.00852 1.00945 1.01042 + R4 1.45786 1.45898 1.45985 1.46051 1.46092 + R5 1.01556 1.01456 1.01377 1.01327 1.01310 + R6 1.01451 1.01499 1.01540 1.01572 1.01594 + R7 1.01566 1.01606 1.01651 1.01701 1.01757 + A1 113.95775 113.68876 113.19075 112.47350 111.57599 + A2 109.64891 109.24969 108.77672 108.25279 107.72784 + A3 111.39449 110.56016 109.66966 108.77094 107.92306 + A4 108.81245 108.87368 108.78612 108.54379 108.18705 + A5 109.53657 109.43074 109.09233 108.51133 107.70934 + A6 107.11891 107.42332 107.62314 107.68661 107.61953 + A7 108.27569 108.25167 108.22299 108.17918 108.11670 + A8 106.63686 106.22791 105.88172 105.58897 105.35504 + A9 106.90703 106.68462 106.45565 106.20289 105.92499 + D1 86.32765 94.32761 102.32761 110.32766 118.32765 + D2 -30.47039 -22.81134 -14.81101 -6.43170 2.26405 + D3 -148.04500-141.65628-135.50349-129.46623-123.38855 + D4 95.15696 101.20476 107.35790 113.77442 120.54785 + D5 -126.32776-126.32780-126.32781-126.32777-126.32779 + D6 -11.59846 -12.07003 -12.51590 -12.96613 -13.42184 + D7 -7.99541 -7.91881 -8.25680 -9.03994 -10.20578 + D8 106.73389 106.33895 105.55511 104.32170 102.70016 + 1576 1577 1578 1579 1580 + Eigenvalues -- -167.19138-167.19099-167.19067-167.19043-167.19023 + R1 1.42839 1.43465 1.44000 1.44515 1.44910 + R2 1.01158 1.01184 1.01237 1.01326 1.01425 + R3 1.01138 1.01238 1.01346 1.01452 1.01554 + R4 1.46119 1.46109 1.46071 1.46007 1.45921 + R5 1.01329 1.01376 1.01439 1.01518 1.01592 + R6 1.01615 1.01623 1.01626 1.01622 1.01618 + R7 1.01834 1.01901 1.01972 1.02042 1.02107 + A1 110.57680 109.48794 108.38127 107.30554 106.40657 + A2 107.20679 106.70714 106.27087 105.73720 105.26314 + A3 107.15542 106.45912 105.82098 105.20242 104.62282 + A4 107.79052 107.32758 106.90343 106.44892 106.06993 + A5 106.74993 105.72037 104.71506 103.79312 103.06397 + A6 107.48997 107.27406 107.05201 106.84322 106.74550 + A7 107.97787 107.86172 107.74537 107.62217 107.51392 + A8 105.12091 104.97631 104.90503 104.87965 104.91256 + A9 105.48880 105.11490 104.71211 104.28138 103.84371 + D1 126.32767 134.32768 142.32767 150.32768 158.32766 + D2 11.10155 20.06230 28.95669 37.77262 46.32510 + D3 -117.17950-110.83691-104.32758 -97.76188 -90.99289 + D4 127.59439 134.89772 142.30145 149.68307 157.00455 + D5 -126.32774-126.32780-126.32759-126.32777-126.32781 + D6 -14.08639 -14.62462 -15.15903 -15.70533 -16.22596 + D7 -11.59088 -13.10860 -14.55650 -15.89453 -16.91810 + D8 100.65047 98.59458 96.61205 94.72791 93.18375 + 1581 1582 1583 1584 1585 + Eigenvalues -- -167.19003-167.18979-167.18944-167.18896-167.18833 + R1 1.45195 1.45453 1.45615 1.45758 1.45846 + R2 1.01514 1.01594 1.01657 1.01698 1.01714 + R3 1.01657 1.01742 1.01828 1.01876 1.01893 + R4 1.45838 1.45750 1.45684 1.45641 1.45627 + R5 1.01644 1.01691 1.01701 1.01698 1.01678 + R6 1.01616 1.01613 1.01618 1.01625 1.01639 + R7 1.02172 1.02228 1.02279 1.02319 1.02345 + A1 105.67525 105.14620 104.74789 104.49482 104.34215 + A2 104.80843 104.36214 103.98581 103.71047 103.68067 + A3 104.04864 103.51909 102.96976 102.45426 102.01962 + A4 105.75920 105.49835 105.38326 105.40035 105.66814 + A5 102.53303 102.17448 101.97628 101.90331 101.89011 + A6 106.68948 106.70579 106.69711 106.67495 106.63075 + A7 107.42235 107.33426 107.24912 107.15087 107.03713 + A8 104.99385 105.13047 105.30216 105.52132 105.77241 + A9 103.40201 102.94007 102.48166 102.00942 101.54550 + D1 166.32768 174.32767-177.67239-169.67236-161.67237 + D2 54.70955 62.92064 71.04425 79.09028 87.05399 + D3 -84.10152 -77.05143 -69.93009 -62.67341 -55.20563 + D4 164.28036 171.54153 178.78654-173.91077-166.47928 + D5 -126.32777-126.32777-126.32780-126.32778-126.32777 + D6 -16.72253 -17.21641 -17.69047 -18.16565 -18.62514 + D7 -17.66473 -18.16525 -18.43607 -18.51892 -18.44265 + D8 91.94052 90.94611 90.20125 89.64322 89.25998 + 1586 1587 1588 1589 1590 + Eigenvalues -- -167.18758-167.18681-167.18624-167.18623-167.18715 + R1 1.45832 1.45713 1.45345 1.44493 1.42931 + R2 1.01701 1.01648 1.01536 1.01334 1.01021 + R3 1.01854 1.01773 1.01611 1.01412 1.01224 + R4 1.45645 1.45693 1.45778 1.45880 1.46017 + R5 1.01638 1.01583 1.01524 1.01472 1.01433 + R6 1.01653 1.01669 1.01667 1.01637 1.01567 + R7 1.02358 1.02352 1.02308 1.02223 1.02070 + A1 104.32886 104.42600 104.78823 105.69857 107.50275 + A2 103.96764 104.71735 106.14933 108.44129 111.55578 + A3 101.79160 101.97193 102.93949 105.10200 108.74399 + A4 106.20237 107.07629 108.28999 109.78215 111.23922 + A5 101.94883 102.02599 102.16651 102.56228 103.34990 + A6 106.54170 106.40988 106.19994 105.91782 105.68988 + A7 106.92115 106.78773 106.65204 106.55616 106.66197 + A8 106.06018 106.38611 106.80508 107.30504 107.78410 + A9 101.14179 100.87171 100.87686 101.30583 102.49148 + D1 -153.67235-145.67241-137.67239-129.67237-121.67226 + D2 94.94795 102.75944 110.49812 118.07110 125.34655 + D3 -47.36000 -38.87310 -29.15750 -17.40035 -2.53836 + D4 -158.73970-150.44125-140.98700-129.65688-115.51955 + D5 -126.32774-126.32776-126.32774-126.32776-126.32776 + D6 -19.00422 -19.22667 -19.10552 -18.45867 -16.87045 + D7 -18.19552 -17.80460 -17.23059 -16.27208 -14.82876 + D8 89.12801 89.29648 89.99164 91.59701 94.62856 + 1591 1592 1593 1594 1595 + Eigenvalues -- -167.18899-167.19100-167.19267-167.19383-167.19440 + R1 1.41105 1.40163 1.39794 1.39682 1.39723 + R2 1.00737 1.00688 1.00756 1.00868 1.00984 + R3 1.01180 1.01311 1.01506 1.01726 1.01938 + R4 1.46191 1.46325 1.46402 1.46446 1.46457 + R5 1.01402 1.01357 1.01311 1.01270 1.01240 + R6 1.01512 1.01519 1.01546 1.01585 1.01625 + R7 1.01926 1.01883 1.01893 1.01927 1.01965 + A1 109.60450 110.31944 110.14849 109.68743 109.11539 + A2 114.16075 114.78854 114.43966 113.79341 113.06390 + A3 112.05000 112.63570 111.94129 110.78034 109.49729 + A4 112.15087 112.61056 112.86818 113.00188 113.01135 + A5 104.43822 105.07790 105.34977 105.49905 105.57319 + A6 105.79830 106.24991 106.75839 107.24528 107.78295 + A7 106.97368 107.21224 107.36884 107.48477 107.60173 + A8 107.89356 107.69725 107.49889 107.30323 107.12951 + A9 103.82857 104.37665 104.51375 104.43298 104.29464 + D1 -113.67230-105.67216 -97.67219 -89.67219 -81.67222 + D2 132.22671 139.10530 146.20584 153.45930 160.75806 + D3 12.95132 22.86877 29.47966 35.04848 40.43458 + D4 -101.14967 -92.35378 -86.64231 -81.82003 -77.13514 + D5 -126.32775-126.32765-126.32766-126.32757-126.32759 + D6 -15.15663 -14.50730 -14.36882 -14.49834 -14.68361 + D7 -13.06456 -11.81414 -11.04795 -10.49482 -10.06191 + D8 98.10656 100.00621 100.91089 101.33440 101.58207 + 1596 1597 1598 1599 1600 + Eigenvalues -- -167.19432-167.19355-167.19209-167.18997-167.18728 + R1 1.39893 1.40189 1.40606 1.41139 1.41783 + R2 1.01104 1.01218 1.01320 1.01400 1.01455 + R3 1.02136 1.02305 1.02433 1.02509 1.02523 + R4 1.46455 1.46448 1.46441 1.46433 1.46422 + R5 1.01221 1.01213 1.01213 1.01219 1.01230 + R6 1.01667 1.01712 1.01755 1.01794 1.01825 + R7 1.02011 1.02061 1.02112 1.02159 1.02196 + A1 108.50690 107.91488 107.39173 106.99868 106.78122 + A2 112.33236 111.62173 110.95586 110.35767 109.83538 + A3 108.14810 106.79295 105.48530 104.29206 103.28873 + A4 112.93686 112.80063 112.63733 112.48291 112.35574 + A5 105.61480 105.63665 105.64311 105.64465 105.64189 + A6 108.29999 108.75611 109.12957 109.38990 109.50362 + A7 107.69079 107.75035 107.77728 107.77529 107.74792 + A8 106.97851 106.86307 106.78960 106.76434 106.79355 + A9 104.04852 103.71134 103.30735 102.88243 102.49076 + D1 -73.67224 -65.67237 -57.67235 -49.67234 -41.67237 + D2 168.14500 175.65130-176.71695-168.94908-161.01522 + D3 45.83922 51.37677 57.13424 63.20592 69.67388 + D4 -72.34354 -67.29956 -61.91036 -56.07082 -49.66897 + D5 -126.32759-126.32774-126.32776-126.32776-126.32778 + D6 -14.99446 -15.40601 -15.88823 -16.38420 -16.82821 + D7 -9.72508 -9.48596 -9.33511 -9.25868 -9.26615 + D8 101.60806 101.43577 101.10442 100.68488 100.23342 + 1601 1602 1603 1604 1605 + Eigenvalues -- -167.18419-167.18096-167.17791-167.17540-167.17376 + R1 1.42525 1.43334 1.44134 1.44840 1.45337 + R2 1.01486 1.01506 1.01525 1.01552 1.01594 + R3 1.02467 1.02337 1.02149 1.01907 1.01646 + R4 1.46404 1.46365 1.46288 1.46182 1.46025 + R5 1.01248 1.01275 1.01315 1.01381 1.01476 + R6 1.01842 1.01842 1.01819 1.01769 1.01692 + R7 1.02221 1.02229 1.02222 1.02192 1.02140 + A1 106.77354 106.98236 107.39207 107.95814 108.61558 + A2 109.38816 109.01963 108.71832 108.52052 108.41340 + A3 102.56065 102.20265 102.26577 102.93779 104.15904 + A4 112.25034 112.13866 111.98456 111.67095 111.16836 + A5 105.62600 105.60012 105.57230 105.53213 105.50657 + A6 109.43152 109.14109 108.68397 107.94291 107.01880 + A7 107.69338 107.61811 107.52161 107.43380 107.37592 + A8 106.88164 107.04242 107.26414 107.55622 107.91589 + A9 102.18034 102.01049 101.99451 102.18490 102.58784 + D1 -33.67233 -25.67235 -17.67236 -9.67234 -1.67235 + D2 -152.85971-144.43136-135.78079-126.70529-117.34056 + D3 76.62345 84.14617 92.27711 101.23084 110.92087 + D4 -42.56393 -34.61285 -25.83132 -15.80211 -4.74734 + D5 -126.32775-126.32776-126.32775-126.32773-126.32777 + D6 -17.16509 -17.31938 -17.28170 -16.97460 -16.38017 + D7 -9.39582 -9.67862 -10.08758 -10.76187 -11.59709 + D8 99.76684 99.32975 98.95846 98.59126 98.35051 + 1606 1607 1608 1609 1610 + Eigenvalues -- -167.17321-167.17380-167.17538-167.17767-167.18034 + R1 1.45449 1.45196 1.44635 1.43899 1.43123 + R2 1.01649 1.01712 1.01782 1.01850 1.01895 + R3 1.01397 1.01204 1.01042 1.00921 1.00826 + R4 1.45838 1.45604 1.45388 1.45221 1.45127 + R5 1.01596 1.01725 1.01852 1.01951 1.02005 + R6 1.01604 1.01501 1.01408 1.01331 1.01282 + R7 1.02078 1.01983 1.01887 1.01779 1.01680 + A1 109.37525 110.01942 110.61969 111.13958 111.64300 + A2 108.43311 108.59339 108.85048 109.18573 109.49910 + A3 105.81886 107.63265 109.39946 110.85678 111.89826 + A4 110.53435 109.84328 109.10397 108.44910 107.97873 + A5 105.54786 105.75419 106.09604 106.59208 107.17110 + A6 106.20619 105.55011 105.13167 104.95928 105.00525 + A7 107.33114 107.39376 107.50004 107.68760 107.89288 + A8 108.22923 108.61698 108.88662 109.04529 109.03430 + A9 103.05670 103.81401 104.57342 105.40946 106.14526 + D1 6.32765 14.32766 22.32770 30.32770 38.32779 + D2 -108.10134 -99.12138 -90.46941 -82.21323 -74.32653 + D3 121.27595 131.89036 142.55700 152.92366 162.81112 + D4 6.84696 18.44132 29.75988 40.38273 50.15681 + D5 -126.32776-126.32778-126.32778-126.32773-126.32772 + D6 -15.72163 -14.63957 -13.57766 -12.42788 -11.46210 + D7 -12.31501 -12.74733 -12.89920 -12.70436 -12.22821 + D8 98.29112 98.94088 99.85092 101.19550 102.63741 + 1611 1612 1613 1614 1615 + Eigenvalues -- -167.18067-167.17784-167.17533-167.17351-167.17270 + R1 1.43361 1.44168 1.44944 1.45524 1.45713 + R2 1.01894 1.01853 1.01789 1.01744 1.01673 + R3 1.00853 1.00954 1.01083 1.01263 1.01479 + R4 1.44760 1.44851 1.45049 1.45323 1.45588 + R5 1.01920 1.01865 1.01770 1.01636 1.01496 + R6 1.01105 1.01141 1.01220 1.01342 1.01476 + R7 1.01234 1.01280 1.01368 1.01481 1.01595 + A1 111.50384 110.89737 110.28855 109.67882 109.11947 + A2 109.71535 109.42485 109.07880 108.69568 108.56785 + A3 112.09088 110.99418 109.39500 107.42264 105.49407 + A4 108.17615 108.68643 109.42357 110.35447 111.29418 + A5 107.79822 107.20199 106.64329 106.26606 106.13190 + A6 104.61103 104.53524 104.68632 105.12683 105.87627 + A7 109.62306 109.47976 109.21795 108.96285 108.71547 + A8 109.72085 109.95653 109.94295 109.63925 109.22803 + A9 109.16781 108.62819 107.74473 106.70284 105.64794 + D1 38.32773 30.32765 22.32765 14.32765 6.32782 + D2 -74.26954 -82.13347 -90.37768 -99.13739-108.40429 + D3 163.11774 153.09908 142.49211 131.50371 120.82876 + D4 50.52047 40.63796 29.78679 18.03866 6.09665 + D5 -118.32774-118.32769-118.32776-118.32775-118.32767 + D6 1.54696 0.94096 -0.30411 -1.88598 -3.50752 + D7 -3.61559 -4.10953 -4.35063 -4.13776 -3.43697 + D8 116.25912 115.15912 113.67302 112.30401 111.38318 + 1616 1617 1618 1619 1620 + Eigenvalues -- -167.17307-167.17456-167.17697-167.17996-167.18318 + R1 1.45542 1.45002 1.44262 1.43422 1.42614 + R2 1.01620 1.01556 1.01521 1.01480 1.01449 + R3 1.01725 1.01982 1.02216 1.02403 1.02510 + R4 1.45815 1.46013 1.46169 1.46258 1.46337 + R5 1.01378 1.01279 1.01212 1.01162 1.01136 + R6 1.01594 1.01701 1.01778 1.01816 1.01826 + R7 1.01694 1.01779 1.01843 1.01873 1.01886 + A1 108.51030 107.95553 107.47272 107.10268 106.92504 + A2 108.49410 108.63718 108.81390 109.14490 109.51958 + A3 103.81234 102.64912 101.98923 101.95224 102.40041 + A4 112.06206 112.66300 113.02642 113.21839 113.27593 + A5 106.04266 106.10697 106.14380 106.23096 106.24623 + A6 106.76217 107.70032 108.44394 109.00489 109.26595 + A7 108.63826 108.51594 108.44926 108.45936 108.46781 + A8 108.75308 108.28689 107.82666 107.48849 107.21961 + A9 104.86817 104.11701 103.59229 103.40815 103.41701 + D1 -1.67237 -9.67217 -17.67234 -25.67215 -33.67236 + D2 -117.79768-127.28634-136.41695-145.27199-153.63788 + D3 110.50408 100.95118 92.04084 83.97223 76.57217 + D4 -5.62123 -16.66299 -26.70376 -35.62761 -43.39335 + D5 -118.32778-118.32761-118.32776-118.32758-118.32774 + D6 -4.71889 -5.89645 -6.76494 -7.13604 -7.25080 + D7 -2.63851 -1.65800 -0.92600 -0.33040 -0.10004 + D8 110.97039 110.77315 110.63682 110.86114 110.97690 + 1621 1622 1623 1624 1625 + Eigenvalues -- -167.18631-167.18907-167.19129-167.19285-167.19372 + R1 1.41850 1.41212 1.40681 1.40235 1.39947 + R2 1.01417 1.01364 1.01290 1.01186 1.01074 + R3 1.02564 1.02525 1.02440 1.02295 1.02119 + R4 1.46375 1.46391 1.46404 1.46425 1.46418 + R5 1.01119 1.01110 1.01111 1.01112 1.01127 + R6 1.01812 1.01781 1.01736 1.01690 1.01633 + R7 1.01878 1.01856 1.01823 1.01776 1.01732 + A1 106.90937 107.09931 107.44641 107.97952 108.51289 + A2 109.96495 110.47377 111.04859 111.76250 112.45459 + A3 103.14993 104.21485 105.45652 106.86814 108.26083 + A4 113.33281 113.36660 113.41791 113.55711 113.61039 + A5 106.28850 106.28420 106.26331 106.27511 106.23541 + A6 109.38011 109.26621 108.99356 108.64577 108.15959 + A7 108.48817 108.48705 108.48590 108.46114 108.42867 + A8 107.05285 106.96414 106.95229 107.00772 107.13422 + A9 103.63935 103.95206 104.37182 104.77767 105.19192 + D1 -41.67232 -49.67220 -57.67234 -65.67234 -73.67238 + D2 -161.84057-169.71645-177.39549 174.94549 167.54099 + D3 69.63813 63.22599 57.17952 51.58790 46.05927 + D4 -50.53012 -56.81827 -62.54363 -67.79427 -72.72736 + D5 -118.32776-118.32762-118.32776-118.32775-118.32779 + D6 -7.06536 -6.74853 -6.27164 -5.78824 -5.26287 + D7 0.06640 0.00502 -0.17393 -0.30764 -0.65042 + D8 111.32879 111.58410 111.88218 112.23188 112.41451 + 1626 1627 1628 1629 1630 + Eigenvalues -- -167.19388-167.19338-167.19227-167.19061-167.18851 + R1 1.39758 1.39693 1.39784 1.40042 1.40704 + R2 1.00954 1.00829 1.00717 1.00620 1.00595 + R3 1.01918 1.01700 1.01486 1.01275 1.01103 + R4 1.46409 1.46385 1.46335 1.46260 1.46137 + R5 1.01150 1.01184 1.01227 1.01279 1.01332 + R6 1.01579 1.01525 1.01474 1.01428 1.01391 + R7 1.01686 1.01641 1.01601 1.01569 1.01561 + A1 109.12868 109.72252 110.22038 110.57459 110.33967 + A2 113.20518 113.96883 114.64890 115.21000 115.15843 + A3 109.69322 111.09819 112.34787 113.39287 113.62422 + A4 113.63195 113.57669 113.41951 113.15391 112.76574 + A5 106.18734 106.10664 105.97890 105.75733 105.27392 + A6 107.64585 107.09834 106.54519 106.01628 105.54323 + A7 108.38552 108.32864 108.26841 108.19225 108.07533 + A8 107.29494 107.50536 107.74579 108.01635 108.34004 + A9 105.55262 105.83838 106.05271 106.15409 106.03142 + D1 -81.67236 -89.67234 -97.67229-105.67234-113.67238 + D2 160.19231 152.94615 145.78666 138.70343 131.75503 + D3 40.79145 35.62825 30.26808 24.52664 16.58981 + D4 -77.34388 -81.75327 -86.27297 -91.09759 -97.98279 + D5 -118.32778-118.32775-118.32772-118.32773-118.32776 + D6 -4.78608 -4.37670 -4.03567 -3.81827 -3.85647 + D7 -1.03692 -1.52425 -2.11981 -2.85768 -3.91810 + D8 112.50477 112.42681 112.17223 111.65177 110.55319 + 1631 1632 1633 1634 1635 + Eigenvalues -- -167.18632-167.18492-167.18465-167.18512-167.18591 + R1 1.42480 1.44416 1.45443 1.45906 1.46040 + R2 1.00847 1.01235 1.01501 1.01650 1.01725 + R3 1.01104 1.01300 1.01532 1.01721 1.01833 + R4 1.46000 1.45934 1.45881 1.45821 1.45794 + R5 1.01363 1.01394 1.01445 1.01499 1.01550 + R6 1.01424 1.01535 1.01612 1.01644 1.01650 + R7 1.01655 1.01843 1.01981 1.02056 1.02095 + A1 108.31062 105.89612 104.69522 104.18872 104.07633 + A2 112.95643 109.40640 106.72858 104.99883 104.07141 + A3 110.82113 106.25229 103.30890 101.88590 101.48374 + A4 112.13735 110.91370 109.43378 108.12310 107.16301 + A5 104.09584 102.99054 102.51565 102.31361 102.23844 + A6 105.22566 105.45732 105.80575 106.08453 106.25378 + A7 107.73664 107.36035 107.25798 107.31937 107.38209 + A8 108.55482 108.13141 107.49247 106.94170 106.47800 + A9 104.90936 103.07690 101.98161 101.61516 101.61258 + D1 -121.67239-129.67237-137.67233-145.67221-153.67220 + D2 125.09421 117.93397 110.35390 102.62296 94.81306 + D3 1.47428 -15.53989 -28.56580 -38.95327 -47.74284 + D4 -111.75913-127.93355-140.53957-150.65811-159.25758 + D5 -118.32773-118.32772-118.32778-118.32778-118.32769 + D6 -5.22996 -7.72945 -9.31186 -9.93930 -10.11445 + D7 -5.79463 -7.51317 -8.52983 -9.18580 -9.59588 + D8 107.30314 103.08510 100.48610 99.20268 98.61735 + 1636 1637 1638 1639 1640 + Eigenvalues -- -167.18674-167.18748-167.18809-167.18856-167.18895 + R1 1.46041 1.45960 1.45817 1.45616 1.45381 + R2 1.01750 1.01737 1.01701 1.01633 1.01556 + R3 1.01888 1.01881 1.01837 1.01760 1.01672 + R4 1.45775 1.45776 1.45825 1.45869 1.45935 + R5 1.01588 1.01608 1.01611 1.01592 1.01550 + R6 1.01644 1.01641 1.01633 1.01634 1.01637 + R7 1.02109 1.02101 1.02083 1.02049 1.02007 + A1 104.12175 104.27701 104.59925 105.02242 105.64490 + A2 103.63094 103.59750 103.78509 104.13318 104.53764 + A3 101.56260 101.93799 102.46352 103.01762 103.59736 + A4 106.52856 106.21036 106.11106 106.21237 106.42005 + A5 102.21855 102.23190 102.35973 102.58491 102.98732 + A6 106.37490 106.43785 106.48099 106.48910 106.53836 + A7 107.47617 107.56458 107.64400 107.72640 107.82045 + A8 106.09637 105.78724 105.48945 105.25695 105.05192 + A9 101.85320 102.18075 102.58917 102.99485 103.43528 + D1 -161.67235-169.67238-177.67240 174.32764 166.32765 + D2 86.91082 78.94697 70.88341 62.74910 54.45664 + D3 -55.78876 -63.34345 -70.60251 -77.72906 -84.71647 + D4 -167.20559-174.72411 177.95330 170.69240 163.41252 + D5 -118.32773-118.32777-118.32781-118.32778-118.32780 + D6 -9.96787 -9.69595 -9.33302 -8.94462 -8.50122 + D7 -9.82828 -9.91765 -9.79785 -9.50095 -8.94308 + D8 98.53158 98.71416 99.19695 99.88221 100.88350 + 1641 1642 1643 1644 1645 + Eigenvalues -- -167.18929-167.18964-167.19006-167.19055-167.19112 + R1 1.45047 1.44655 1.44144 1.43564 1.42904 + R2 1.01460 1.01364 1.01289 1.01230 1.01215 + R3 1.01570 1.01468 1.01364 1.01263 1.01158 + R4 1.46003 1.46040 1.46081 1.46059 1.46035 + R5 1.01490 1.01420 1.01345 1.01280 1.01238 + R6 1.01639 1.01642 1.01645 1.01638 1.01628 + R7 1.01955 1.01899 1.01837 1.01771 1.01701 + A1 106.42063 107.37999 108.47152 109.59592 110.76582 + A2 104.97870 105.43602 105.90113 106.38723 106.90353 + A3 104.18549 104.78607 105.40971 106.07501 106.82448 + A4 106.72733 107.08746 107.50510 107.94636 108.42451 + A5 103.56731 104.35724 105.31722 106.38848 107.48208 + A6 106.59232 106.75082 106.94307 107.20820 107.44757 + A7 107.92973 108.05795 108.19480 108.35955 108.50960 + A8 104.91279 104.81900 104.78263 104.81225 104.92236 + A9 103.87382 104.33327 104.79172 105.28364 105.74148 + D1 158.32766 150.32767 142.32767 134.32766 126.32768 + D2 46.03968 37.37796 28.54858 19.53103 10.46232 + D3 -91.59320 -98.33533-104.93788-111.40116-117.64768 + D4 156.11882 148.71496 141.28303 133.80220 126.48696 + D5 -118.32778-118.32778-118.32778-118.32780-118.32777 + D6 -8.02510 -7.49725 -6.94003 -6.30091 -5.66537 + D7 -8.13715 -7.01641 -5.64414 -4.07354 -2.44002 + D8 102.16553 103.81412 105.74361 107.95335 110.22238 + 1646 1647 1648 1649 1650 + Eigenvalues -- -167.19170-167.19219-167.19249-167.19247-167.19207 + R1 1.42280 1.41643 1.41217 1.40894 1.40756 + R2 1.01226 1.01269 1.01347 1.01429 1.01521 + R3 1.01059 1.00957 1.00874 1.00793 1.00730 + R4 1.45968 1.45883 1.45784 1.45668 1.45537 + R5 1.01223 1.01240 1.01300 1.01379 1.01480 + R6 1.01602 1.01574 1.01525 1.01472 1.01411 + R7 1.01634 1.01565 1.01505 1.01448 1.01395 + A1 111.74120 112.70102 113.32109 113.77897 114.01114 + A2 107.43545 108.02961 108.49054 108.98145 109.38221 + A3 107.61939 108.56789 109.42493 110.35214 111.20632 + A4 108.81528 109.21534 109.35657 109.40127 109.27786 + A5 108.45182 109.30060 109.81335 110.12128 110.19014 + A6 107.62008 107.69668 107.56936 107.35440 106.99880 + A7 108.67890 108.79875 108.92756 109.04140 109.14121 + A8 105.08089 105.32814 105.63702 105.99785 106.44321 + A9 106.24945 106.66293 107.12804 107.56848 107.96422 + D1 118.32767 110.32765 102.32765 94.32762 86.32760 + D2 1.53196 -7.26239 -15.48921 -23.43585 -30.97011 + D3 -123.84506-129.72827-135.93407-142.06748-148.46755 + D4 119.35923 112.68169 106.24908 100.16905 94.23474 + D5 -118.32778-118.32781-118.32779-118.32771-118.32771 + D6 -4.93630 -4.28781 -3.53797 -2.78813 -2.04299 + D7 -1.00192 0.26758 0.88648 1.15576 0.96473 + D8 112.38955 114.30758 115.67631 116.69533 117.24945 + 1651 1652 1653 1654 1655 + Eigenvalues -- -167.19123-167.18994-167.18820-167.18602-167.18347 + R1 1.40798 1.41027 1.41423 1.41950 1.42605 + R2 1.01618 1.01719 1.01812 1.01877 1.01903 + R3 1.00688 1.00677 1.00693 1.00730 1.00784 + R4 1.45382 1.45212 1.45027 1.44880 1.44758 + R5 1.01591 1.01703 1.01803 1.01879 1.01921 + R6 1.01344 1.01277 1.01207 1.01153 1.01105 + R7 1.01347 1.01305 1.01265 1.01239 1.01214 + A1 114.00558 113.74473 113.28328 112.71937 112.09545 + A2 109.69007 109.86369 109.93528 109.93685 109.87275 + A3 111.93870 112.46607 112.77734 112.87445 112.68641 + A4 109.01808 108.67545 108.31775 108.06272 107.97917 + A5 110.07604 109.80334 109.41640 108.93176 108.38842 + A6 106.57863 106.11832 105.66225 105.23136 104.87123 + A7 109.26328 109.37195 109.52448 109.60096 109.72460 + A8 106.94354 107.50958 108.12876 108.73059 109.32953 + A9 108.37915 108.73342 109.11692 109.30224 109.48362 + D1 78.32761 70.32765 62.32763 54.32764 46.32762 + D2 -38.24305 -45.34208 -52.39439 -59.50085 -66.76520 + D3 -155.24822-162.60076-170.48564-178.79163 172.43885 + D4 88.18111 81.72951 74.79234 67.37988 59.34603 + D5 -118.32769-118.32771-118.32770-118.32770-118.32771 + D6 -1.22229 -0.42932 0.47043 1.09526 1.75559 + D7 0.45232 -0.29778 -1.16618 -2.06528 -2.90336 + D8 117.55772 117.60060 117.63196 117.35768 117.17994 + 1656 1657 1658 1659 1660 + Eigenvalues -- -167.18067-167.18226-167.18500-167.18746-167.18954 + R1 1.43351 1.43683 1.42903 1.42242 1.41687 + R2 1.01890 1.01903 1.01932 1.01909 1.01855 + R3 1.00853 1.00918 1.00840 1.00793 1.00753 + R4 1.44768 1.43755 1.43930 1.44120 1.44345 + R5 1.01919 1.01823 1.01810 1.01787 1.01716 + R6 1.01109 1.00919 1.00986 1.01063 1.01150 + R7 1.01240 1.00849 1.00917 1.00996 1.01067 + A1 111.50332 111.15111 111.88861 112.53759 113.16739 + A2 109.70710 109.82396 109.84279 109.79199 109.71981 + A3 112.09993 112.13539 112.58165 112.68684 112.52641 + A4 108.18897 108.34428 108.27958 108.39128 108.72621 + A5 107.78249 108.64757 109.19467 109.68192 110.15229 + A6 104.62964 104.36134 104.70617 105.05730 105.51885 + A7 109.59815 111.90370 111.52102 111.14696 110.79197 + A8 109.70509 110.52440 109.75466 108.99148 108.23710 + A9 109.12102 112.63352 112.08562 111.48085 110.81380 + D1 38.32766 38.32777 46.32764 54.32774 62.32782 + D2 -74.28968 -74.48297 -67.13103 -59.85724 -52.84422 + D3 163.12296 163.00393 172.12622-179.29216-171.08384 + D4 50.50561 50.19319 58.66755 66.52286 73.74412 + D5 -118.32771-110.32771-110.32777-110.32766-110.32759 + D6 1.46445 16.07198 14.49635 12.92679 11.36080 + D7 -3.61891 5.30667 6.07480 6.86549 7.81505 + D8 116.17325 131.70637 130.89891 130.11994 129.50344 + 1661 1662 1663 1664 1665 + Eigenvalues -- -167.19119-167.19238-167.19312-167.19342-167.19331 + R1 1.41275 1.41015 1.40933 1.41040 1.41327 + R2 1.01780 1.01682 1.01591 1.01503 1.01422 + R3 1.00741 1.00742 1.00777 1.00835 1.00911 + R4 1.44556 1.44764 1.44948 1.45103 1.45234 + R5 1.01615 1.01507 1.01396 1.01295 1.01210 + R6 1.01238 1.01321 1.01401 1.01472 1.01530 + R7 1.01130 1.01187 1.01244 1.01298 1.01352 + A1 113.64821 113.96570 114.03049 113.83883 113.40184 + A2 109.56530 109.37246 109.07395 108.66569 108.18215 + A3 112.13900 111.61520 110.88894 110.03329 109.09781 + A4 109.15373 109.56288 109.88798 110.06789 110.06822 + A5 110.57429 110.86206 111.02123 110.99611 110.74022 + A6 106.02180 106.50202 106.94094 107.30838 107.56161 + A7 110.49350 110.23702 110.01107 109.81998 109.67257 + A8 107.54355 106.94242 106.41706 105.98399 105.65029 + A9 110.18117 109.56553 108.97104 108.40969 107.90571 + D1 70.32770 78.32764 86.32762 94.32763 102.32763 + D2 -45.93315 -38.93222 -31.77022 -24.32337 -16.47741 + D3 -163.35622-155.96707-149.11438-142.67657-136.51543 + D4 80.38292 86.77306 92.78778 98.67243 104.67953 + D5 -110.32780-110.32776-110.32779-110.32779-110.32780 + D6 9.96517 8.71207 7.57598 6.57217 5.72745 + D7 8.80193 9.63560 10.26691 10.56267 10.40734 + D8 129.09490 128.67543 128.17067 127.46264 126.46258 + 1666 1667 1668 1669 1670 + Eigenvalues -- -167.19288-167.19222-167.19146-167.19071-167.19003 + R1 1.41789 1.42360 1.43039 1.43708 1.44305 + R2 1.01352 1.01298 1.01278 1.01292 1.01340 + R3 1.01000 1.01087 1.01189 1.01284 1.01383 + R4 1.45356 1.45499 1.45607 1.45706 1.45756 + R5 1.01152 1.01131 1.01140 1.01184 1.01246 + R6 1.01577 1.01619 1.01644 1.01655 1.01659 + R7 1.01408 1.01471 1.01533 1.01592 1.01649 + A1 112.73185 111.90581 110.85426 109.70118 108.56316 + A2 107.64622 107.11518 106.53470 106.01790 105.54230 + A3 108.14927 107.28529 106.41813 105.68631 105.01319 + A4 109.89143 109.60409 109.15448 108.69162 108.23968 + A5 110.21137 109.39161 108.37416 107.22246 106.11264 + A6 107.65852 107.63584 107.42294 107.12904 106.87259 + A7 109.53367 109.31206 109.12906 108.93466 108.76369 + A8 105.38399 105.14468 105.01952 104.96640 104.98968 + A9 107.41545 106.81748 106.28313 105.76142 105.27032 + D1 110.32766 118.32768 126.32766 134.32767 142.32768 + D2 -8.15963 0.53219 9.62428 18.83525 27.91581 + D3 -130.48428-124.35517-118.29363-111.99543-105.52259 + D4 111.02842 117.84934 125.00299 132.51215 140.06554 + D5 -110.32777-110.32766-110.32780-110.32776-110.32776 + D6 4.94917 4.03130 3.27117 2.56204 1.93887 + D7 9.72229 8.55796 6.97840 5.22513 3.58255 + D8 124.99923 122.91691 120.57737 118.11494 115.84918 + 1671 1672 1673 1674 1675 + Eigenvalues -- -167.18945-167.18894-167.18846-167.18796-167.18737 + R1 1.44820 1.45250 1.45566 1.45845 1.46031 + R2 1.01416 1.01504 1.01599 1.01674 1.01735 + R3 1.01483 1.01583 1.01680 1.01765 1.01829 + R4 1.45781 1.45764 1.45740 1.45685 1.45656 + R5 1.01319 1.01389 1.01447 1.01492 1.01511 + R6 1.01654 1.01647 1.01638 1.01632 1.01624 + R7 1.01697 1.01739 1.01768 1.01796 1.01797 + A1 107.43966 106.45209 105.59010 104.97332 104.46440 + A2 105.08334 104.63889 104.24899 103.85812 103.60914 + A3 104.38192 103.77598 103.16805 102.60368 102.06765 + A4 107.82840 107.46051 107.20462 107.00552 107.00791 + A5 105.09226 104.24795 103.59851 103.16687 102.87103 + A6 106.62520 106.45316 106.32533 106.28055 106.21499 + A7 108.60827 108.48614 108.38761 108.30524 108.24975 + A8 105.09094 105.24801 105.48214 105.72929 106.07381 + A9 104.81265 104.39483 104.03018 103.66258 103.38914 + D1 150.32768 158.32768 166.32766 174.32768-177.67234 + D2 36.87384 45.60904 54.13972 62.45036 70.64698 + D3 -98.92145 -92.17530 -85.31920 -78.29716 -71.13760 + D4 147.62471 155.10605 162.49287 169.82552 177.18172 + D5 -110.32777-110.32776-110.32782-110.32776-110.32776 + D6 1.39945 0.94621 0.59875 0.26014 0.08378 + D7 2.09711 0.89005 -0.01385 -0.60471 -0.96494 + D8 113.82432 112.16402 110.91272 109.98318 109.44661 + 1676 1677 1678 1679 1680 + Eigenvalues -- -167.18667-167.18587-167.18503-167.18434-167.18412 + R1 1.46181 1.46279 1.46292 1.46092 1.45545 + R2 1.01768 1.01769 1.01724 1.01620 1.01418 + R3 1.01867 1.01852 1.01775 1.01628 1.01408 + R4 1.45620 1.45590 1.45583 1.45561 1.45512 + R5 1.01510 1.01491 1.01456 1.01407 1.01356 + R6 1.01618 1.01608 1.01591 1.01555 1.01473 + R7 1.01796 1.01773 1.01727 1.01654 1.01527 + A1 104.11222 103.87641 103.79330 104.01512 104.68557 + A2 103.47852 103.65835 104.24088 105.43293 107.46520 + A3 101.60282 101.31894 101.44848 102.24452 104.30587 + A4 107.14603 107.55297 108.26493 109.32075 110.63100 + A5 102.74319 102.68513 102.67747 102.80224 103.07437 + A6 106.15592 106.05227 105.90175 105.66731 105.33061 + A7 108.20803 108.19419 108.18445 108.25978 108.47178 + A8 106.43558 106.85777 107.35287 107.97186 108.72040 + A9 103.14690 103.05548 103.13272 103.55503 104.62724 + D1 -169.67237-161.67240-153.67235-145.67238-137.67242 + D2 78.71559 86.70616 94.61349 102.41870 110.15120 + D3 -63.79871 -56.12204 -47.81950 -38.47431 -27.17008 + D4 -175.41075-167.74348-159.53366-150.38323-139.34647 + D5 -110.32776-110.32779-110.32774-110.32775-110.32774 + D6 -0.04386 0.04048 0.35536 1.17166 2.89585 + D7 -1.07671 -1.01800 -0.79611 -0.31644 0.39517 + D8 109.20719 109.35027 109.88698 111.18297 113.61875 + 1681 1682 1683 1684 1685 + Eigenvalues -- -167.18486-167.18676-167.18910-167.19116-167.19276 + R1 1.44231 1.42080 1.40652 1.40140 1.39916 + R2 1.01077 1.00675 1.00533 1.00591 1.00699 + R3 1.01152 1.00995 1.01066 1.01255 1.01470 + R4 1.45410 1.45416 1.45593 1.45728 1.45822 + R5 1.01316 1.01298 1.01258 1.01197 1.01141 + R6 1.01334 1.01239 1.01273 1.01333 1.01396 + R7 1.01343 1.01210 1.01215 1.01254 1.01298 + A1 106.39270 109.17612 110.60702 110.54413 110.11600 + A2 110.55899 114.01456 115.45168 115.22237 114.61117 + A3 108.23335 112.88528 114.38658 113.69800 112.49959 + A4 111.90226 112.71111 113.25630 113.65841 113.97274 + A5 103.80942 105.15671 106.15200 106.51972 106.73691 + A6 104.95541 104.90216 105.32958 105.86598 106.40744 + A7 108.96622 109.45989 109.50448 109.47917 109.44475 + A8 109.43939 109.47171 108.94016 108.53879 108.22122 + A9 106.56655 108.28613 108.51672 108.30923 107.99094 + D1 -129.67235-121.67235-113.67219-105.67217 -97.67215 + D2 117.66878 124.61143 131.23763 138.14347 145.16485 + D3 -12.37140 5.60630 18.20134 24.94297 30.35500 + D4 -125.03026-108.10993 -96.88884 -91.24139 -86.80799 + D5 -110.32770-110.32766-110.32763-110.32761-110.32761 + D6 5.84085 8.21964 8.21092 7.71131 7.12773 + D7 1.61465 3.54357 5.25217 6.23958 7.02569 + D8 117.78321 122.09087 123.79072 124.27851 124.48103 + 1686 1687 1688 1689 1690 + Eigenvalues -- -167.19380-167.19421-167.19395-167.19300-167.19136 + R1 1.39850 1.39913 1.40090 1.40390 1.40806 + R2 1.00823 1.00943 1.01056 1.01162 1.01252 + R3 1.01699 1.01917 1.02120 1.02299 1.02445 + R4 1.45876 1.45917 1.45940 1.45945 1.45932 + R5 1.01087 1.01049 1.01022 1.01006 1.00996 + R6 1.01461 1.01525 1.01588 1.01647 1.01699 + R7 1.01343 1.01384 1.01424 1.01459 1.01485 + A1 109.57943 108.98815 108.41572 107.88435 107.43849 + A2 113.90392 113.16236 112.45274 111.76491 111.13774 + A3 111.09683 109.67572 108.24651 106.81724 105.44321 + A4 114.20074 114.29924 114.32851 114.31782 114.30867 + A5 106.92054 107.00951 107.06465 107.09722 107.11937 + A6 106.94716 107.49406 108.01895 108.47898 108.84864 + A7 109.44718 109.44419 109.45110 109.46841 109.49668 + A8 107.95888 107.73434 107.56004 107.45673 107.43833 + A9 107.64270 107.26300 106.85739 106.44529 106.06448 + D1 -89.67222 -81.67222 -73.67223 -65.67236 -57.67235 + D2 152.24411 159.44400 166.73082 174.13597-178.34028 + D3 35.46404 40.63791 45.97569 51.46871 57.20592 + D4 -82.61963 -78.24587 -73.62126 -68.72296 -63.46201 + D5 -110.32758-110.32761-110.32765-110.32780-110.32777 + D6 6.56522 5.98738 5.41516 4.88164 4.43779 + D7 7.74090 8.28185 8.73238 9.08992 9.37507 + D8 124.63370 124.59684 124.47519 124.29935 124.14062 + 1691 1692 1693 1694 1695 + Eigenvalues -- -167.18908-167.18630-167.18321-167.18008-167.17725 + R1 1.41343 1.41996 1.42761 1.43612 1.44494 + R2 1.01323 1.01375 1.01415 1.01457 1.01510 + R3 1.02544 1.02586 1.02561 1.02467 1.02302 + R4 1.45896 1.45834 1.45740 1.45602 1.45414 + R5 1.00994 1.00998 1.01013 1.01041 1.01087 + R6 1.01740 1.01764 1.01763 1.01730 1.01659 + R7 1.01499 1.01496 1.01472 1.01424 1.01349 + A1 107.11426 106.93710 106.92236 107.04236 107.28124 + A2 110.56740 110.06681 109.63090 109.25893 108.95694 + A3 104.17216 103.08564 102.26202 101.78640 101.76745 + A4 114.31485 114.33651 114.34730 114.27409 114.03183 + A5 107.13306 107.13670 107.12223 107.09266 107.04375 + A6 109.09672 109.19150 109.09282 108.76336 108.18880 + A7 109.54013 109.60859 109.71109 109.86088 110.07435 + A8 107.51193 107.69034 107.98829 108.40254 108.92587 + A9 105.76252 105.60893 105.66763 105.99166 106.61376 + D1 -49.67235 -41.67238 -33.67234 -25.67236 -17.67234 + D2 -170.66759-162.80395-154.67542-146.19218-137.28739 + D3 63.22974 69.62518 76.46172 83.80364 91.75983 + D4 -57.76550 -51.50640 -44.54136 -36.71618 -27.85523 + D5 -110.32776-110.32779-110.32775-110.32778-110.32775 + D6 4.14392 4.09336 4.37660 5.06920 6.23081 + D7 9.57462 9.66198 9.57935 9.25777 8.63915 + D8 124.04630 124.08313 124.28370 124.65474 125.19770 + 1696 1697 1698 1699 1700 + Eigenvalues -- -167.17505-167.17380-167.17370-167.17477-167.17680 + R1 1.45306 1.45884 1.46126 1.45928 1.45350 + R2 1.01574 1.01636 1.01698 1.01753 1.01803 + R3 1.02082 1.01831 1.01576 1.01345 1.01158 + R4 1.45167 1.44846 1.44463 1.44085 1.43753 + R5 1.01158 1.01260 1.01387 1.01533 1.01667 + R6 1.01547 1.01394 1.01218 1.01050 1.00916 + R7 1.01247 1.01120 1.00979 1.00859 1.00773 + A1 107.59523 107.99432 108.43651 108.99626 109.64391 + A2 108.75750 108.68542 108.79702 109.04938 109.40217 + A3 102.30907 103.52631 105.28896 107.42777 109.51495 + A4 113.53885 112.77103 111.73924 110.58741 109.53439 + A5 106.99842 107.01908 107.09851 107.29702 107.67488 + A6 107.39125 106.51342 105.58200 104.81723 104.35617 + A7 110.37202 110.79743 111.32614 111.84108 112.30699 + A8 109.53224 110.20257 110.85226 111.32047 111.53466 + A9 107.53646 108.76850 110.20122 111.56339 112.71927 + D1 -9.67236 -1.67234 6.32770 14.32770 22.32786 + D2 -127.97224-118.47204-108.83655 -99.44410 -90.57592 + D3 100.44165 110.00960 120.34921 131.32659 142.44492 + D4 -17.85823 -6.79011 5.18496 17.55479 29.54114 + D5 -110.32777-110.32765-110.32767-110.32770-110.32762 + D6 7.88689 10.10309 12.72394 15.22651 17.31120 + D7 7.74526 6.77170 5.76345 5.00658 4.71860 + D8 125.95992 127.20244 128.81506 130.56079 132.35741 + 1701 1702 1703 1704 1705 + Eigenvalues -- -167.17942-167.18226-167.18480-167.19396-167.19295 + R1 1.44543 1.43695 1.44031 1.44921 1.45500 + R2 1.01860 1.01906 1.01912 1.01636 1.01611 + R3 1.01021 1.00920 1.00999 1.01251 1.01336 + R4 1.43672 1.43746 1.42458 1.41044 1.41095 + R5 1.01767 1.01823 1.01713 1.01599 1.01515 + R6 1.00884 1.00916 1.00838 1.01161 1.01210 + R7 1.00785 1.00845 1.00619 1.00815 1.00822 + A1 110.37269 111.12575 110.73327 108.46317 107.40999 + A2 109.65849 109.80887 109.80649 108.26648 108.35187 + A3 111.11326 112.11263 111.95487 109.68411 108.73968 + A4 108.76681 108.34126 108.71737 107.86347 108.08658 + A5 108.13792 108.64782 109.48901 108.09981 107.79255 + A6 104.21737 104.35924 104.35835 107.89901 108.20472 + A7 112.24750 111.92762 113.84378 112.90102 113.00873 + A8 111.19276 110.54568 111.20618 109.17783 109.00202 + A9 112.96443 112.66531 114.95490 109.90907 109.88219 + D1 30.32777 38.32780 38.32782 30.32788 22.32767 + D2 -82.27012 -74.47907 -75.10389 -86.09906 -94.41421 + D3 153.05846 162.94602 162.46873 149.28537 139.63441 + D4 40.46057 50.13915 49.03702 32.85842 22.89254 + D5 -110.32761-110.32762-102.32759-102.32765-102.32775 + D6 17.31409 16.14881 29.45148 135.10358 135.19174 + D7 4.83958 5.30468 14.43825 14.23019 14.14681 + D8 132.48128 131.78111 146.21732-108.33858-108.33370 + 1706 1707 1708 1709 1710 + Eigenvalues -- -167.19236-167.19240-167.19316-167.19459-167.19651 + R1 1.45890 1.45971 1.45682 1.45079 1.44348 + R2 1.01611 1.01632 1.01653 1.01656 1.01627 + R3 1.01461 1.01634 1.01839 1.02038 1.02202 + R4 1.41113 1.41147 1.41168 1.41226 1.41293 + R5 1.01414 1.01304 1.01201 1.01127 1.01065 + R6 1.01265 1.01331 1.01400 1.01462 1.01507 + R7 1.00839 1.00864 1.00892 1.00924 1.00951 + A1 106.30222 105.26858 104.44063 103.96048 103.79297 + A2 108.37343 108.34250 108.31957 108.37738 108.52534 + A3 107.34100 105.64725 104.03285 102.83866 102.17386 + A4 108.59045 109.32714 110.16484 110.93506 111.63051 + A5 107.65036 107.63958 107.73118 107.80208 107.85636 + A6 108.84099 109.72790 110.76281 111.71099 112.44250 + A7 113.15159 113.31719 113.45238 113.49561 113.51473 + A8 108.82986 108.60821 108.40203 108.18540 108.03578 + A9 109.73102 109.52630 109.29027 108.99705 108.78018 + D1 14.32774 6.32769 -1.67236 -9.67235 -17.67218 + D2 -103.35502-112.80840-122.59641-132.27656-141.67312 + D3 129.43811 118.97467 108.75492 99.22431 90.46351 + D4 11.75535 -0.16142 -12.16914 -23.37990 -33.53743 + D5 -102.32770-102.32770-102.32771-102.32775-102.32761 + D6 135.41299 135.72314 136.08215 136.58014 136.94755 + D7 14.59466 15.50685 16.76323 17.98094 19.05013 + D8 -107.66466-106.44230-104.82691-103.11118-101.67471 + 1711 1712 1713 1714 1715 + Eigenvalues -- -167.19867-167.20087-167.20294-167.20475-167.20621 + R1 1.43600 1.42858 1.42229 1.41709 1.41305 + R2 1.01567 1.01499 1.01423 1.01342 1.01269 + R3 1.02302 1.02333 1.02308 1.02235 1.02113 + R4 1.41418 1.41543 1.41688 1.41804 1.41916 + R5 1.01030 1.01001 1.00988 1.00979 1.00976 + R6 1.01538 1.01543 1.01537 1.01515 1.01485 + R7 1.00975 1.01000 1.01019 1.01031 1.01039 + A1 103.92898 104.29496 104.82108 105.39823 106.02158 + A2 108.70976 109.02293 109.33436 109.65108 109.94615 + A3 102.01369 102.31376 102.84912 103.60684 104.49219 + A4 112.14847 112.58496 112.88619 113.09533 113.24096 + A5 107.77467 107.73804 107.60740 107.44511 107.28288 + A6 112.83610 113.03969 112.98113 112.74327 112.36972 + A7 113.41226 113.28051 113.09482 112.88437 112.67464 + A8 107.89261 107.82728 107.80660 107.85420 107.96085 + A9 108.54209 108.38406 108.26211 108.20530 108.20260 + D1 -25.67236 -33.67217 -41.67233 -49.67219 -57.67225 + D2 -150.45809-158.98805-167.02355-174.74083 177.75903 + D3 82.41162 75.02960 67.99927 61.27182 54.73489 + D4 -42.37412 -50.28628 -57.35195 -63.79683 -69.83383 + D5 -102.32776-102.32760-102.32776-102.32761-102.32766 + D6 137.41158 137.73683 138.01743 138.18496 138.24495 + D7 19.61242 20.04844 20.06137 19.82338 19.43336 + D8 -100.64823 -99.88712 -99.59344 -99.66405 -99.99403 + 1716 1717 1718 1719 1720 + Eigenvalues -- -167.20726-167.20788-167.20805-167.20779-167.20715 + R1 1.41034 1.40906 1.40943 1.41163 1.41585 + R2 1.01204 1.01147 1.01100 1.01067 1.01055 + R3 1.01970 1.01818 1.01665 1.01523 1.01406 + R4 1.42003 1.42063 1.42089 1.42081 1.42037 + R5 1.00974 1.00980 1.00994 1.01012 1.01037 + R6 1.01447 1.01404 1.01357 1.01311 1.01267 + R7 1.01042 1.01042 1.01038 1.01031 1.01021 + A1 106.59997 107.11216 107.52149 107.77330 107.83484 + A2 110.21885 110.39778 110.45242 110.29864 109.88397 + A3 105.41827 106.34478 107.19589 107.90814 108.42045 + A4 113.30469 113.27499 113.13014 112.84055 112.39326 + A5 107.12631 106.94326 106.71450 106.42596 106.07339 + A6 111.90138 111.34892 110.74796 110.13169 109.54060 + A7 112.47292 112.29162 112.14513 112.03976 111.98989 + A8 108.09912 108.26815 108.44442 108.61404 108.74966 + A9 108.24418 108.32044 108.42213 108.53809 108.65381 + D1 -65.67236 -73.67238 -81.67238 -89.67235 -97.67237 + D2 170.42881 163.28076 156.28911 149.42871 142.64528 + D3 48.24629 41.70850 34.98294 27.89889 20.31963 + D4 -75.65255 -81.33835 -87.05557 -93.00005 -99.36273 + D5 -102.32775-102.32777-102.32776-102.32775-102.32775 + D6 138.22453 138.12908 137.97659 137.78567 137.58280 + D7 18.92129 18.25262 17.42442 16.43613 15.31697 + D8 -100.52643-101.29054-102.27123-103.45046-104.77248 + 1721 1722 1723 1724 1725 + Eigenvalues -- -167.20624-167.20515-167.20402-167.20295-167.20199 + R1 1.42214 1.43001 1.43849 1.44637 1.45272 + R2 1.01070 1.01115 1.01182 1.01264 1.01353 + R3 1.01329 1.01290 1.01284 1.01300 1.01327 + R4 1.41959 1.41865 1.41778 1.41711 1.41667 + R5 1.01061 1.01088 1.01120 1.01158 1.01200 + R6 1.01231 1.01207 1.01195 1.01196 1.01205 + R7 1.01009 1.00997 1.00989 1.00985 1.00985 + A1 107.67529 107.31325 106.82416 106.29432 105.78880 + A2 109.15402 108.15035 106.99600 105.91431 105.05242 + A3 108.67398 108.64026 108.37082 107.96007 107.48499 + A4 111.78011 111.02128 110.15979 109.28998 108.48873 + A5 105.69445 105.29511 104.90485 104.56313 104.29116 + A6 109.01222 108.59936 108.33229 108.21034 108.21394 + A7 112.00157 112.06472 112.15793 112.25857 112.34406 + A8 108.81885 108.79221 108.64995 108.40627 108.10553 + A9 108.74512 108.78265 108.74049 108.61954 108.44746 + D1 -105.67238-113.67240-121.67235-129.67234-137.67238 + D2 135.85947 128.98366 121.94016 114.66875 107.15935 + D3 12.13011 3.36125 -5.77763 -15.00129 -24.13340 + D4 -106.33804-113.98269-122.16512-130.66019-139.30167 + D5 -102.32775-102.32777-102.32773-102.32773-102.32774 + D6 137.41547 137.34651 137.43563 137.68606 138.04645 + D7 14.14598 12.98089 11.89579 10.97522 10.25644 + D8 -106.11080-107.34483-108.34085-109.01099-109.36936 + 1726 1727 1728 1729 1730 + Eigenvalues -- -167.20118-167.20049-167.19991-167.19940-167.19894 + R1 1.45706 1.45979 1.46116 1.46113 1.46014 + R2 1.01446 1.01547 1.01622 1.01673 1.01694 + R3 1.01353 1.01384 1.01414 1.01437 1.01456 + R4 1.41649 1.41650 1.41653 1.41655 1.41660 + R5 1.01244 1.01285 1.01321 1.01343 1.01342 + R6 1.01217 1.01230 1.01243 1.01254 1.01272 + R7 1.00988 1.00996 1.01001 1.01004 1.01011 + A1 105.37557 105.05242 104.76273 104.58461 104.65914 + A2 104.47093 104.07303 103.92373 104.00044 104.19912 + A3 106.99989 106.48431 106.00027 105.64122 105.43150 + A4 107.85004 107.37633 107.05785 106.98436 107.02716 + A5 104.08229 103.90031 103.75248 103.68618 103.81253 + A6 108.29932 108.39037 108.51732 108.63614 108.82288 + A7 112.40075 112.42677 112.44669 112.45554 112.44249 + A8 107.80316 107.56435 107.37266 107.25142 107.16139 + A9 108.26297 108.11087 107.99923 107.93298 107.88998 + D1 -145.67237-153.67222-161.67237-169.67241-177.67235 + D2 99.43858 91.61988 83.67559 75.60198 67.31765 + D3 -33.08291 -41.93548 -50.63294 -59.06305 -67.19159 + D4 -147.97196-156.64337-165.28498-173.78866 177.79842 + D5 -102.32773-102.32773-102.32774-102.32778-102.32774 + D6 138.43893 138.76619 139.01533 139.16913 139.28679 + D7 9.74184 9.34516 9.08063 9.02365 9.27634 + D8 -109.49150-109.56091-109.57631-109.47945-109.10912 + 1731 1732 1733 1734 1735 + Eigenvalues -- -167.19851-167.19815-167.19788-167.19778-167.19788 + R1 1.45828 1.45571 1.45197 1.44752 1.44138 + R2 1.01674 1.01621 1.01539 1.01448 1.01354 + R3 1.01456 1.01438 1.01411 1.01365 1.01318 + R4 1.41663 1.41654 1.41641 1.41578 1.41495 + R5 1.01325 1.01289 1.01228 1.01164 1.01089 + R6 1.01287 1.01301 1.01318 1.01331 1.01345 + R7 1.01011 1.01010 1.01012 1.01004 1.00997 + A1 104.82869 105.27098 105.92156 106.83620 107.89926 + A2 104.51557 104.89443 105.26708 105.67883 106.09175 + A3 105.30500 105.30279 105.40935 105.56406 105.85336 + A4 107.31355 107.69355 108.18862 108.75510 109.39905 + A5 104.01697 104.40786 105.03825 105.87336 106.92962 + A6 108.96839 109.13819 109.37710 109.71490 110.15151 + A7 112.44445 112.45271 112.47088 112.52550 112.58197 + A8 107.12215 107.12403 107.15618 107.23914 107.34920 + A9 107.88468 107.91260 107.96266 108.05729 108.16313 + D1 174.32773 166.32765 158.32763 150.32766 142.32764 + D2 58.93998 50.39864 41.59089 32.49224 23.05469 + D3 -75.14828 -82.83542 -90.30879 -97.57978-104.59650 + D4 169.46397 161.23557 152.95447 144.58479 136.13055 + D5 -102.32768-102.32777-102.32781-102.32776-102.32780 + D6 139.31717 139.27697 139.18467 138.98388 138.74968 + D7 9.72230 10.45044 11.56752 13.04544 14.93532 + D8 -108.63285-107.94483-106.92001-105.64291-103.98720 + 1736 1737 1738 1739 1740 + Eigenvalues -- -167.19822-167.19877-167.19943-167.20006-167.20054 + R1 1.43461 1.42700 1.42046 1.41461 1.41080 + R2 1.01289 1.01245 1.01241 1.01261 1.01295 + R3 1.01256 1.01188 1.01117 1.01035 1.00959 + R4 1.41379 1.41267 1.41166 1.41108 1.41102 + R5 1.01036 1.01009 1.01014 1.01057 1.01126 + R6 1.01351 1.01352 1.01340 1.01322 1.01298 + R7 1.00988 1.00978 1.00971 1.00965 1.00964 + A1 109.03783 110.19315 111.16339 112.03035 112.67473 + A2 106.52610 107.03284 107.44517 107.90760 108.27746 + A3 106.21418 106.75626 107.34510 108.10205 108.87119 + A4 110.05914 110.72729 111.19722 111.56834 111.68003 + A5 108.07309 109.19986 110.08340 110.75203 111.06200 + A6 110.60357 111.04097 111.23848 111.29685 111.09290 + A7 112.65573 112.70553 112.72111 112.71048 112.65462 + A8 107.52086 107.70095 107.91132 108.09727 108.25075 + A9 108.31741 108.46488 108.61959 108.74723 108.84990 + D1 134.32765 126.32763 118.32764 110.32766 102.32762 + D2 13.44884 3.76178 -5.41668 -14.24280 -22.29015 + D3 -111.43623-117.95387-124.49423-130.79054-137.19831 + D4 127.68495 119.48028 111.76145 104.63900 98.18392 + D5 -102.32778-102.32783-102.32779-102.32771-102.32778 + D6 138.40382 138.07251 137.73055 137.45295 137.25556 + D7 17.01970 19.15965 20.75630 21.93713 22.27273 + D8 -102.24870-100.44001 -99.18536 -98.28222 -98.14393 + 1741 1742 1743 1744 1745 + Eigenvalues -- -167.20077-167.20070-167.20032-167.19966-167.19877 + R1 1.40932 1.40992 1.41267 1.41726 1.42300 + R2 1.01348 1.01409 1.01482 1.01559 1.01628 + R3 1.00900 1.00866 1.00868 1.00908 1.00974 + R4 1.41100 1.41105 1.41096 1.41069 1.41037 + R5 1.01213 1.01311 1.01412 1.01505 1.01581 + R6 1.01267 1.01235 1.01202 1.01174 1.01152 + R7 1.00956 1.00946 1.00928 1.00903 1.00875 + A1 113.04771 113.17078 112.99667 112.54862 111.89472 + A2 108.48749 108.56925 108.49714 108.30712 108.12511 + A3 109.55961 110.13077 110.50279 110.66214 110.67965 + A4 111.54463 111.20245 110.66651 110.00445 109.30127 + A5 111.11970 110.96975 110.66883 110.27933 109.83591 + A6 110.69044 110.18653 109.63143 109.09481 108.61478 + A7 112.59981 112.55914 112.54321 112.55675 112.59612 + A8 108.40192 108.54746 108.70383 108.86089 109.01098 + A9 108.96268 109.08549 109.23997 109.41096 109.59318 + D1 94.32766 86.32765 78.32764 70.32763 62.32762 + D2 -29.70821 -36.70113 -43.41290 -50.04770 -56.74259 + D3 -143.94488-151.07700-158.77065-167.00190-175.53042 + D4 92.01924 85.89421 79.48881 72.62277 65.39937 + D5 -102.32775-102.32775-102.32775-102.32776-102.32776 + D6 137.04612 136.81841 136.52671 136.19306 135.83097 + D7 21.94979 21.14948 20.02094 18.76048 17.49676 + D8 -98.67635 -99.70436-101.12459-102.71870-104.34451 + 1746 1747 1748 1749 1750 + Eigenvalues -- -167.19769-167.19647-167.19519-167.19497-167.19627 + R1 1.42930 1.43598 1.44270 1.44213 1.43527 + R2 1.01667 1.01676 1.01658 1.01660 1.01680 + R3 1.01046 1.01115 1.01179 1.01173 1.01112 + R4 1.41016 1.41003 1.41014 1.40671 1.40669 + R5 1.01632 1.01652 1.01641 1.01714 1.01720 + R6 1.01140 1.01136 1.01145 1.01239 1.01231 + R7 1.00850 1.00828 1.00814 1.00737 1.00752 + A1 111.14507 110.30563 109.41829 109.60462 110.41974 + A2 108.03229 108.03195 108.11367 108.10193 108.04464 + A3 110.64784 110.52422 110.26357 110.05123 110.34060 + A4 108.66641 108.17026 107.88794 108.04182 108.34706 + A5 109.37140 108.91846 108.48512 108.32244 108.77967 + A6 108.21980 107.94844 107.82641 108.19876 108.33026 + A7 112.64783 112.71331 112.78759 113.28811 113.19693 + A8 109.12793 109.20775 109.21873 109.57758 109.52362 + A9 109.75443 109.88906 109.96224 110.66780 110.54028 + D1 54.32763 46.32762 38.32767 38.32779 46.32780 + D2 -63.61621 -70.75945 -78.22914 -78.66457 -71.23576 + D3 175.89626 167.23161 158.43949 158.28413 167.08351 + D4 57.95242 50.14454 41.88268 41.29176 49.51995 + D5 -102.32775-102.32776-102.32773 -94.32760 -94.32764 + D6 135.50847 135.23531 135.08319 141.55372 141.82624 + D7 16.34377 15.38308 14.65724 22.74475 23.52317 + D8 -105.82001-107.05385-107.93183-101.37393-100.32295 + 1751 1752 1753 1754 1755 + Eigenvalues -- -167.19753-167.19866-167.19961-167.20034-167.20078 + R1 1.42879 1.42238 1.41658 1.41223 1.40959 + R2 1.01683 1.01633 1.01562 1.01475 1.01395 + R3 1.01049 1.00969 1.00900 1.00863 1.00864 + R4 1.40684 1.40740 1.40784 1.40845 1.40888 + R5 1.01705 1.01654 1.01581 1.01491 1.01390 + R6 1.01230 1.01237 1.01248 1.01271 1.01297 + R7 1.00775 1.00807 1.00835 1.00862 1.00883 + A1 111.17522 111.93528 112.57980 112.99612 113.13852 + A2 108.01935 108.18435 108.39463 108.58466 108.70976 + A3 110.44687 110.57799 110.63579 110.49454 110.15644 + A4 108.79437 109.41520 110.10548 110.70045 111.16481 + A5 109.22942 109.68065 110.12911 110.47184 110.72088 + A6 108.58034 108.92188 109.38692 109.84623 110.34678 + A7 113.11981 113.05334 113.01081 112.98190 112.98049 + A8 109.42634 109.27252 109.11530 108.94096 108.78027 + A9 110.38259 110.19446 110.02573 109.85996 109.72879 + D1 54.32766 62.32767 70.32786 78.32766 86.32763 + D2 -64.04314 -57.09342 -50.37934 -43.57408 -36.70368 + D3 175.65774-175.59150-166.95266-158.71828-150.96419 + D4 57.28695 64.98741 72.34013 79.37998 86.00450 + D5 -94.32771 -94.32772 -94.32762 -94.32773 -94.32775 + D6 142.15867 142.56245 142.92416 143.28241 143.56606 + D7 24.45122 25.56011 26.82451 27.94035 28.91820 + D8 -99.06240 -97.54971 -95.92371 -94.44950 -93.18799 + 1756 1757 1758 1759 1760 + Eigenvalues -- -167.20092-167.20077-167.20037-167.19984-167.19929 + R1 1.40917 1.41089 1.41489 1.42052 1.42735 + R2 1.01323 1.01271 1.01228 1.01210 1.01217 + R3 1.00895 1.00965 1.01035 1.01120 1.01189 + R4 1.40922 1.40933 1.40968 1.41014 1.41097 + R5 1.01295 1.01206 1.01146 1.01104 1.01104 + R6 1.01325 1.01350 1.01372 1.01390 1.01398 + R7 1.00896 1.00903 1.00908 1.00916 1.00924 + A1 113.02488 112.60033 111.96744 111.10636 110.10213 + A2 108.62059 108.42823 108.04799 107.61828 107.14778 + A3 109.63879 108.95815 108.23436 107.52843 106.92336 + A4 111.46108 111.53252 111.37256 111.01477 110.47268 + A5 110.79581 110.72277 110.32846 109.71084 108.78905 + A6 110.78572 111.14022 111.29687 111.28450 111.06500 + A7 113.00647 113.05312 113.08749 113.09838 113.06763 + A8 108.61752 108.48260 108.31870 108.14944 107.96592 + A9 109.61965 109.55333 109.46881 109.36419 109.24022 + D1 94.32761 102.32766 110.32762 118.32763 126.32767 + D2 -29.53383 -21.99148 -13.79118 -5.08723 4.16865 + D3 -143.76504-137.03364-130.57496-124.20099-117.73911 + D4 92.37352 98.64721 105.30624 112.38415 120.10187 + D5 -94.32778 -94.32774 -94.32779 -94.32779 -94.32775 + D6 143.80356 143.95268 144.15291 144.39676 144.70019 + D7 29.53937 29.75647 29.24205 28.17979 26.48395 + D8 -92.32929 -91.96311 -92.27725 -93.09565 -94.48811 + 1761 1762 1763 1764 1765 + Eigenvalues -- -167.19885-167.19861-167.19859-167.19875-167.19905 + R1 1.43447 1.44104 1.44666 1.45107 1.45454 + R2 1.01259 1.01331 1.01422 1.01519 1.01600 + R3 1.01259 1.01316 1.01371 1.01413 1.01449 + R4 1.41191 1.41278 1.41340 1.41375 1.41386 + R5 1.01131 1.01188 1.01253 1.01323 1.01372 + R6 1.01401 1.01395 1.01387 1.01374 1.01362 + R7 1.00936 1.00945 1.00952 1.00952 1.00952 + A1 108.98810 107.87550 106.85140 105.98907 105.36985 + A2 106.67900 106.23220 105.79640 105.36929 104.93712 + A3 106.43194 106.06460 105.78853 105.59445 105.48587 + A4 109.84188 109.18602 108.55987 107.99879 107.50932 + A5 107.74390 106.65966 105.69856 104.90223 104.34274 + A6 110.71726 110.32936 109.97197 109.68728 109.47875 + A7 113.00506 112.93678 112.87792 112.83512 112.82188 + A8 107.78616 107.63981 107.53634 107.47951 107.46456 + A9 109.09644 108.96878 108.86667 108.79817 108.76295 + D1 134.32763 142.32764 150.32766 158.32765 166.32766 + D2 13.64154 23.11240 32.38242 41.39062 50.12347 + D3 -111.12854-104.29871 -97.26780 -90.03212 -82.57713 + D4 128.18537 136.48605 144.78696 153.03085 161.21867 + D5 -94.32781 -94.32781 -94.32778 -94.32778 -94.32776 + D6 145.04357 145.34505 145.57815 145.72739 145.78914 + D7 24.54546 22.58460 20.86745 19.46557 18.44711 + D8 -96.08315 -97.74254 -99.22663-100.47926-101.43598 + 1766 1767 1768 1769 1770 + Eigenvalues -- -167.19943-167.19984-167.20026-167.20070-167.20118 + R1 1.45679 1.45886 1.45987 1.46002 1.45916 + R2 1.01657 1.01683 1.01667 1.01628 1.01557 + R3 1.01475 1.01473 1.01471 1.01448 1.01437 + R4 1.41378 1.41370 1.41367 1.41350 1.41348 + R5 1.01410 1.01422 1.01418 1.01394 1.01352 + R6 1.01346 1.01339 1.01329 1.01314 1.01307 + R7 1.00942 1.00939 1.00932 1.00922 1.00916 + A1 104.92229 104.79415 104.71296 104.84454 105.03677 + A2 104.55981 104.13606 103.90662 103.78486 103.86830 + A3 105.45280 105.50272 105.61965 105.87701 106.15376 + A4 107.18190 106.90069 106.83949 106.95839 107.29506 + A5 103.96052 103.79684 103.68390 103.71738 103.81685 + A6 109.31331 109.20671 109.03119 108.91090 108.78374 + A7 112.83219 112.81214 112.81733 112.83400 112.84335 + A8 107.50758 107.52304 107.60622 107.75685 107.94436 + A9 108.77702 108.74617 108.77155 108.85084 108.95132 + D1 174.32762-177.67227-169.67236-161.67235-153.67237 + D2 58.63219 66.94558 75.21890 83.29007 91.24837 + D3 -74.93346 -67.08731 -59.07492 -50.79068 -42.38455 + D4 169.37111 177.53054-174.18365-165.82825-157.46381 + D5 -94.32777 -94.32764 -94.32776 -94.32775 -94.32775 + D6 145.73673 145.77704 145.68667 145.47660 145.21844 + D7 17.75491 17.37460 17.13253 17.17377 17.39404 + D8 -102.18059-102.52072-102.85304-103.02188-103.05977 + 1771 1772 1773 1774 1775 + Eigenvalues -- -167.20172-167.20238-167.20317-167.20411-167.20514 + R1 1.45662 1.45289 1.44677 1.43916 1.43088 + R2 1.01487 1.01400 1.01314 1.01227 1.01159 + R3 1.01396 1.01377 1.01337 1.01306 1.01298 + R4 1.41323 1.41346 1.41362 1.41430 1.41520 + R5 1.01308 1.01259 1.01213 1.01176 1.01144 + R6 1.01289 1.01279 1.01264 1.01261 1.01269 + R7 1.00903 1.00902 1.00898 1.00901 1.00911 + A1 105.37265 105.71872 106.19484 106.71367 107.22069 + A2 104.18518 104.78545 105.70815 106.89379 108.14264 + A3 106.54051 106.91278 107.37565 107.85036 108.22793 + A4 107.81748 108.50708 109.34980 110.24154 111.14994 + A5 103.99584 104.18590 104.45399 104.77456 105.16836 + A6 108.70432 108.63156 108.64720 108.73597 108.99978 + A7 112.83062 112.79607 112.72937 112.63869 112.55895 + A8 108.21273 108.49143 108.79983 109.02969 109.16267 + A9 109.11245 109.26930 109.44203 109.54298 109.57357 + D1 -145.67241-137.67240-129.67237-121.67234-113.67240 + D2 99.03406 106.72579 114.19329 121.49991 128.51638 + D3 -33.70768 -24.91374 -15.79877 -6.47846 2.82598 + D4 -149.00122-140.51555-131.93312-123.30621-114.98524 + D5 -94.32776 -94.32775 -94.32773 -94.32772 -94.32773 + D6 144.84110 144.47328 144.08314 143.85335 143.77379 + D7 17.82122 18.35214 19.10717 20.00815 21.13526 + D8 -103.00992-102.84683-102.48197-101.81077-100.76322 + 1776 1777 1778 1779 1780 + Eigenvalues -- -167.20619-167.20712-167.20779-167.20811-167.20802 + R1 1.42256 1.41595 1.41143 1.40935 1.40881 + R2 1.01099 1.01077 1.01080 1.01113 1.01159 + R3 1.01327 1.01404 1.01519 1.01665 1.01816 + R4 1.41628 1.41716 1.41780 1.41817 1.41806 + R5 1.01119 1.01095 1.01075 1.01064 1.01057 + R6 1.01293 1.01329 1.01374 1.01423 1.01471 + R7 1.00927 1.00943 1.00958 1.00972 1.00978 + A1 107.63139 107.85227 107.80940 107.57355 107.13928 + A2 109.27588 110.08396 110.53248 110.63862 110.56806 + A3 108.44425 108.33898 107.94069 107.27615 106.47178 + A4 111.88630 112.50060 112.92306 113.13603 113.24917 + A5 105.55903 105.96108 106.27202 106.52847 106.70936 + A6 109.33037 109.83233 110.36758 110.93561 111.48266 + A7 112.47266 112.44793 112.48019 112.55753 112.68671 + A8 109.17340 109.09272 108.95437 108.77810 108.61628 + A9 109.50552 109.40026 109.27497 109.14884 109.05340 + D1 -105.67234 -97.67217 -89.67212 -81.67212 -73.67220 + D2 135.50190 142.29997 149.19061 156.17944 163.29454 + D3 11.89829 20.34369 28.08991 35.21066 41.96317 + D4 -106.92748 -99.68417 -93.04736 -86.93779 -81.07009 + D5 -94.32773 -94.32763 -94.32762 -94.32765 -94.32769 + D6 143.91026 144.11673 144.35037 144.58125 144.72980 + D7 22.23992 23.43459 24.45651 25.32281 26.02828 + D8 -99.52209 -98.12106 -96.86550 -95.76829 -94.91423 + 1781 1782 1783 1784 1785 + Eigenvalues -- -167.20747-167.20647-167.20505-167.20325-167.20117 + R1 1.41013 1.41281 1.41685 1.42208 1.42838 + R2 1.01221 1.01290 1.01366 1.01443 1.01516 + R3 1.01972 1.02113 1.02227 1.02300 1.02320 + R4 1.41757 1.41677 1.41571 1.41446 1.41311 + R5 1.01055 1.01059 1.01067 1.01079 1.01096 + R6 1.01516 1.01556 1.01587 1.01608 1.01615 + R7 1.00981 1.00978 1.00969 1.00954 1.00933 + A1 106.61490 106.00852 105.38570 104.79640 104.29629 + A2 110.33524 110.03522 109.69064 109.35261 109.04501 + A3 105.56514 104.64587 103.76737 103.01250 102.46458 + A4 113.22538 113.12206 112.94377 112.70575 112.40453 + A5 106.87884 107.01176 107.14130 107.26585 107.37636 + A6 112.00059 112.44059 112.78246 112.99690 113.04396 + A7 112.85200 113.04416 113.24952 113.45589 113.64655 + A8 108.46859 108.35301 108.28077 108.26093 108.30004 + A9 108.99790 108.98341 109.01939 109.11347 109.26738 + D1 -65.67232 -57.67237 -49.67235 -41.67238 -33.67233 + D2 170.53366 177.94617-174.46512-166.66980-158.60769 + D3 48.48393 54.94742 61.46671 68.18058 75.20843 + D4 -75.31009 -69.43404 -63.32606 -56.81685 -49.72692 + D5 -94.32776 -94.32777 -94.32775 -94.32778 -94.32774 + D6 144.79544 144.77053 144.64350 144.40481 144.05660 + D7 26.61297 27.04024 27.33546 27.48219 27.43553 + D8 -94.26383 -93.86146 -93.69329 -93.78523 -94.18013 + 1786 1787 1788 1789 1790 + Eigenvalues -- -167.19892-167.19669-167.19470-167.19318-167.19233 + R1 1.43562 1.44333 1.45058 1.45662 1.45930 + R2 1.01586 1.01628 1.01643 1.01635 1.01606 + R3 1.02281 1.02178 1.02010 1.01807 1.01606 + R4 1.41162 1.41042 1.40929 1.40873 1.40827 + R5 1.01119 1.01155 1.01209 1.01289 1.01392 + R6 1.01606 1.01578 1.01534 1.01474 1.01409 + R7 1.00906 1.00875 1.00842 1.00811 1.00781 + A1 103.97981 103.88176 104.12054 104.66593 105.54014 + A2 108.72975 108.50623 108.34981 108.27844 108.29357 + A3 102.17407 102.32765 102.97065 104.14477 105.71594 + A4 112.01442 111.50359 110.90512 110.11768 109.33327 + A5 107.49060 107.52569 107.53024 107.43739 107.39393 + A6 112.93241 112.49635 111.87393 110.89421 109.95078 + A7 113.80908 113.90980 113.94506 113.89295 113.77950 + A8 108.40270 108.54847 108.72986 108.91723 109.11035 + A9 109.48180 109.73663 109.99987 110.24939 110.45984 + D1 -25.67242 -17.67237 -9.67234 -1.67234 6.32764 + D2 -150.28817-141.43029-132.28096-122.54726-112.93671 + D3 82.62088 90.66662 99.43164 108.96604 119.16040 + D4 -41.99488 -33.09129 -23.17698 -11.90887 -0.10395 + D5 -94.32771 -94.32777 -94.32767 -94.32774 -94.32776 + D6 143.60049 143.09780 142.59827 142.16934 141.82867 + D7 27.21050 26.56838 25.72498 24.45115 23.34286 + D8 -94.86130 -96.00604 -97.34908 -99.05176-100.50071 + 1791 1792 1793 1794 1795 + Eigenvalues -- -167.19223-167.19276-167.19374-167.19497-167.19448 + R1 1.45841 1.45441 1.44866 1.44222 1.44098 + R2 1.01591 1.01596 1.01631 1.01661 1.01668 + R3 1.01443 1.01327 1.01250 1.01182 1.01150 + R4 1.40776 1.40727 1.40692 1.40666 1.40510 + R5 1.01494 1.01593 1.01665 1.01711 1.01813 + R6 1.01349 1.01298 1.01263 1.01240 1.01355 + R7 1.00757 1.00739 1.00731 1.00736 1.00677 + A1 106.58322 107.66284 108.66351 109.55259 109.81599 + A2 108.29289 108.27492 108.15239 108.07994 108.06294 + A3 107.28909 108.60659 109.48116 110.00868 109.93704 + A4 108.67065 108.20549 108.02773 108.03827 108.01607 + A5 107.44291 107.63424 107.94602 108.32388 108.07762 + A6 109.14683 108.59079 108.28642 108.21854 108.37437 + A7 113.64328 113.51106 113.39034 113.29460 113.51604 + A8 109.30033 109.45517 109.55461 109.58729 109.80607 + A9 110.61728 110.71373 110.72665 110.68188 111.26559 + D1 14.32767 22.32766 30.32765 38.32761 38.32779 + D2 -103.64627 -94.84676 -86.56042 -78.68699 -78.72751 + D3 129.48089 139.57257 149.09058 158.18904 158.24555 + D4 11.50696 22.39815 32.20251 41.17445 41.19025 + D5 -94.32774 -94.32773 -94.32774 -94.32776 -86.32760 + D6 141.57541 141.42599 141.42031 141.52310 148.42378 + D7 22.56078 22.22903 22.33965 22.75494 30.53558 + D8 -101.53608-102.01724-101.91231-101.39419 -94.71304 + 1796 1797 1798 1799 1800 + Eigenvalues -- -167.19324-167.19226-167.19174-167.19188-167.19278 + R1 1.44758 1.45335 1.45718 1.45820 1.45569 + R2 1.01612 1.01585 1.01567 1.01581 1.01609 + R3 1.01206 1.01294 1.01405 1.01567 1.01765 + R4 1.40505 1.40545 1.40584 1.40644 1.40718 + R5 1.01770 1.01693 1.01595 1.01489 1.01391 + R6 1.01371 1.01403 1.01445 1.01498 1.01557 + R7 1.00668 1.00674 1.00688 1.00713 1.00744 + A1 108.94690 107.99782 106.98928 105.93442 105.01928 + A2 108.19561 108.18389 108.25451 108.25613 108.26673 + A3 109.42460 108.56482 107.35133 105.82494 104.31024 + A4 107.93260 108.15744 108.61195 109.24949 109.97770 + A5 107.65772 107.33496 107.16866 107.09403 107.10592 + A6 108.50957 108.70987 109.27986 110.05566 110.95997 + A7 113.65086 113.77080 113.91172 114.04265 114.13508 + A8 109.84406 109.79750 109.69884 109.54646 109.36978 + A9 111.41581 111.45983 111.44142 111.33180 111.14611 + D1 30.32764 22.32767 14.32778 6.32771 -1.67231 + D2 -86.62078 -94.80276-103.62204-112.84337-122.34369 + D3 149.20679 139.65462 129.74064 119.45699 109.30862 + D4 32.25836 22.52419 11.79082 0.28591 -11.36276 + D5 -86.32774 -86.32773 -86.32772 -86.32772 -86.32771 + D6 148.09292 147.98066 147.97726 148.14629 148.46467 + D7 30.06694 29.91269 30.27385 30.99045 31.99278 + D8 -95.51240 -95.77892 -95.42118 -94.53554 -93.21484 + 1801 1802 1803 1804 1805 + Eigenvalues -- -167.19436-167.19644-167.19875-167.20106-167.20318 + R1 1.45015 1.44289 1.43509 1.42795 1.42153 + R2 1.01632 1.01636 1.01605 1.01550 1.01474 + R3 1.01970 1.02148 1.02270 1.02325 1.02312 + R4 1.40813 1.40928 1.41082 1.41220 1.41384 + R5 1.01313 1.01255 1.01221 1.01196 1.01186 + R6 1.01612 1.01659 1.01689 1.01695 1.01689 + R7 1.00779 1.00818 1.00855 1.00884 1.00911 + A1 104.37814 104.05378 104.08810 104.35588 104.83345 + A2 108.33603 108.48118 108.75085 109.03070 109.33095 + A3 103.12577 102.39050 102.24927 102.50013 103.08207 + A4 110.67056 111.26619 111.72406 112.09759 112.40646 + A5 107.13613 107.14468 107.10353 107.00476 106.87415 + A6 111.80628 112.48755 112.87617 113.00045 112.94192 + A7 114.15720 114.09738 113.95655 113.81104 113.57693 + A8 109.18261 108.98764 108.80188 108.71910 108.62977 + A9 110.89809 110.60192 110.29636 110.09171 109.86550 + D1 -9.67239 -17.67233 -25.67220 -33.67220 -41.67236 + D2 -131.79951-141.01082-149.75742-158.08575-166.12074 + D3 99.71357 90.80251 82.76103 75.27002 68.26814 + D4 -22.41355 -32.53598 -41.32419 -49.14354 -56.18024 + D5 -86.32774 -86.32773 -86.32761 -86.32762 -86.32771 + D6 148.92449 149.50961 150.15111 150.58035 151.09852 + D7 33.02177 33.90224 34.45086 34.68590 34.70063 + D8 -91.72600 -90.26041 -89.07042 -88.40612 -87.87314 + 1806 1807 1808 1809 1810 + Eigenvalues -- -167.20498-167.20639-167.20734-167.20783-167.20787 + R1 1.41632 1.41210 1.40949 1.40820 1.40855 + R2 1.01397 1.01314 1.01237 1.01170 1.01117 + R3 1.02234 1.02131 1.01980 1.01819 1.01656 + R4 1.41490 1.41613 1.41691 1.41737 1.41743 + R5 1.01165 1.01155 1.01151 1.01151 1.01157 + R6 1.01669 1.01637 1.01597 1.01551 1.01502 + R7 1.00925 1.00936 1.00939 1.00936 1.00926 + A1 105.40142 106.03927 106.65236 107.19981 107.62984 + A2 109.73863 110.14620 110.46725 110.73939 110.88050 + A3 103.84234 104.75128 105.67054 106.57916 107.38700 + A4 112.66700 112.89755 112.99781 113.04560 112.98641 + A5 106.77386 106.67396 106.50114 106.35491 106.17448 + A6 112.74375 112.41516 111.98101 111.48633 110.95407 + A7 113.39951 113.19431 113.01171 112.85660 112.74061 + A8 108.63801 108.67164 108.75474 108.87288 109.01385 + A9 109.76455 109.69412 109.66696 109.69882 109.77441 + D1 -49.67218 -57.67228 -65.67235 -73.67239 -81.67239 + D2 -173.96853 178.36820 170.97336 163.66615 156.49026 + D3 61.58147 55.13740 48.69360 42.21514 35.50967 + D4 -62.71488 -68.82213 -74.66069 -80.44633 -86.32768 + D5 -86.32761 -86.32771 -86.32775 -86.32777 -86.32777 + D6 151.34204 151.54533 151.64227 151.62091 151.50184 + D7 34.61606 34.41221 33.94147 33.42906 32.78047 + D8 -87.71429 -87.71475 -88.08850 -88.62226 -89.38992 + 1811 1812 1813 1814 1815 + Eigenvalues -- -167.20748-167.20676-167.20581-167.20479-167.20384 + R1 1.41085 1.41542 1.42236 1.43094 1.43964 + R2 1.01083 1.01078 1.01108 1.01173 1.01259 + R3 1.01506 1.01385 1.01311 1.01292 1.01320 + R4 1.41705 1.41623 1.41502 1.41373 1.41268 + R5 1.01169 1.01185 1.01204 1.01227 1.01257 + R6 1.01453 1.01408 1.01371 1.01350 1.01345 + R7 1.00910 1.00889 1.00865 1.00843 1.00829 + A1 107.88145 107.89027 107.62423 107.15087 106.60452 + A2 110.79026 110.35792 109.49174 108.24811 106.85733 + A3 108.00935 108.34052 108.29822 107.92348 107.38283 + A4 112.78119 112.39765 111.80924 111.02800 110.12278 + A5 105.93629 105.61967 105.23277 104.82953 104.47550 + A6 110.40527 109.88252 109.43125 109.08954 108.89428 + A7 112.67162 112.65835 112.70593 112.79546 112.89035 + A8 109.16635 109.31426 109.42387 109.43932 109.32646 + A9 109.88476 110.02239 110.16615 110.26477 110.27385 + D1 -89.67236 -97.67234-105.67236-113.67237-121.67235 + D2 149.45087 142.51495 135.62027 128.66704 121.53441 + D3 28.36103 20.52184 11.83735 2.48746 -7.08312 + D4 -92.51574 -99.29087-106.87002-115.17312-123.87636 + D5 -86.32775 -86.32773 -86.32775 -86.32775 -86.32773 + D6 151.29870 151.02552 150.72896 150.52862 150.53368 + D7 31.96448 30.97700 29.85607 28.70912 27.67519 + D8 -90.40906 -91.66975 -93.08722 -94.43451 -95.46339 + 1816 1817 1818 1819 1820 + Eigenvalues -- -167.20305-167.20243-167.20194-167.20154-167.20118 + R1 1.44703 1.45248 1.45597 1.45801 1.45883 + R2 1.01348 1.01431 1.01507 1.01577 1.01627 + R3 1.01370 1.01420 1.01463 1.01482 1.01496 + R4 1.41206 1.41179 1.41173 1.41188 1.41205 + R5 1.01296 1.01344 1.01395 1.01443 1.01485 + R6 1.01354 1.01368 1.01383 1.01394 1.01405 + R7 1.00825 1.00828 1.00836 1.00849 1.00861 + A1 106.09602 105.67480 105.35175 105.11397 104.92774 + A2 105.59965 104.65465 104.05953 103.72486 103.67074 + A3 106.86552 106.45597 106.16001 105.91581 105.72258 + A4 109.19598 108.33931 107.61862 107.07386 106.70470 + A5 104.19998 103.99276 103.85786 103.70262 103.60150 + A6 108.82252 108.83490 108.91080 108.98517 109.08664 + A7 112.96150 112.99777 113.00361 112.99020 112.96682 + A8 109.10107 108.81949 108.53575 108.28647 108.08770 + A9 110.19011 110.04982 109.90077 109.76405 109.66475 + D1 -129.67238-137.67239-145.67240-153.67218-161.67239 + D2 114.19199 106.66183 98.94978 91.16575 83.24862 + D3 -16.46392 -25.49388 -34.18568 -42.67252 -50.97290 + D4 -132.59955-141.15965-149.56350-157.83459-166.05190 + D5 -86.32774 -86.32774 -86.32774 -86.32769 -86.32775 + D6 150.75707 151.11636 151.50600 151.86504 152.14500 + D7 26.81980 26.14352 25.66183 25.24785 24.99703 + D8 -96.09539 -96.41238 -96.50444 -96.55943 -96.53022 + 1821 1822 1823 1824 1825 + Eigenvalues -- -167.20082-167.20046-167.20007-167.19969-167.19936 + R1 1.45860 1.45742 1.45567 1.45328 1.44995 + R2 1.01660 1.01668 1.01633 1.01580 1.01491 + R3 1.01508 1.01501 1.01486 1.01457 1.01415 + R4 1.41228 1.41245 1.41282 1.41289 1.41305 + R5 1.01509 1.01525 1.01517 1.01483 1.01431 + R6 1.01411 1.01420 1.01427 1.01436 1.01444 + R7 1.00874 1.00888 1.00901 1.00909 1.00916 + A1 104.78895 104.91308 105.04390 105.47645 106.07601 + A2 103.84597 104.15065 104.55732 105.01965 105.46797 + A3 105.59517 105.56906 105.59742 105.67380 105.83459 + A4 106.59068 106.57115 106.81748 107.15636 107.62529 + A5 103.51238 103.61405 103.74617 104.09925 104.62488 + A6 109.16830 109.33871 109.40892 109.58228 109.74909 + A7 112.93964 112.91071 112.88586 112.88732 112.89941 + A8 107.94999 107.83617 107.76586 107.73229 107.72537 + A9 109.59631 109.56122 109.53281 109.54209 109.56183 + D1 -169.67238-177.67235 174.32762 166.32764 158.32763 + D2 75.24298 67.01510 58.77559 50.27457 41.62754 + D3 -59.09688 -66.96510 -74.72876 -82.29356 -89.68614 + D4 -174.18152 177.72236 169.71920 161.65337 153.61377 + D5 -86.32775 -86.32774 -86.32777 -86.32777 -86.32779 + D6 152.34438 152.48549 152.58512 152.59560 152.56797 + D7 24.87584 25.06116 25.36854 26.03190 26.97213 + D8 -96.45203 -96.12561 -95.71856 -95.04474 -94.13212 + 1826 1827 1828 1829 1830 + Eigenvalues -- -167.19914-167.19907-167.19920-167.19952-167.19995 + R1 1.44575 1.44043 1.43402 1.42746 1.42011 + R2 1.01397 1.01299 1.01223 1.01184 1.01161 + R3 1.01368 1.01308 1.01246 1.01175 1.01091 + R4 1.41289 1.41262 1.41204 1.41148 1.41096 + R5 1.01368 1.01299 1.01243 1.01214 1.01205 + R6 1.01450 1.01456 1.01458 1.01455 1.01448 + R7 1.00917 1.00915 1.00907 1.00898 1.00889 + A1 106.91215 107.89446 108.99198 110.05996 111.11290 + A2 105.94107 106.38553 106.86977 107.29160 107.86697 + A3 106.03471 106.31932 106.69454 107.12624 107.80224 + A4 108.17700 108.79226 109.45298 110.05668 110.67776 + A5 105.35844 106.25469 107.27878 108.23569 109.18233 + A6 110.01212 110.30569 110.66965 110.94027 111.18679 + A7 112.94701 113.00420 113.08062 113.13416 113.16853 + A8 107.76710 107.84136 107.96232 108.10095 108.25133 + A9 109.61959 109.69066 109.79455 109.88684 109.98561 + D1 150.32765 142.32764 134.32766 126.32765 118.32766 + D2 32.70046 23.57400 14.20148 4.93669 -4.37680 + D3 -96.89819-103.92428-110.72166-117.44012-123.71531 + D4 145.47463 137.32208 129.15215 121.16892 113.58023 + D5 -86.32777 -86.32780 -86.32776 -86.32778 -86.32777 + D6 152.43681 152.25977 151.99550 151.74643 151.49175 + D7 28.27128 29.85086 31.70148 33.43410 35.20271 + D8 -92.96414 -91.56157 -89.97526 -88.49170 -86.97777 + 1831 1832 1833 1834 1835 + Eigenvalues -- -167.20039-167.20070-167.20078-167.20058-167.20008 + R1 1.41504 1.41074 1.40887 1.40894 1.41144 + R2 1.01192 1.01234 1.01297 1.01369 1.01461 + R3 1.01020 1.00938 1.00882 1.00835 1.00841 + R4 1.41032 1.41011 1.40959 1.40927 1.40844 + R5 1.01245 1.01306 1.01392 1.01490 1.01590 + R6 1.01430 1.01413 1.01392 1.01375 1.01356 + R7 1.00878 1.00872 1.00861 1.00851 1.00826 + A1 111.91368 112.59918 112.97064 113.16404 112.97030 + A2 108.20647 108.57017 108.79181 108.85994 108.75499 + A3 108.37595 109.12052 109.72628 110.27116 110.53855 + A4 111.00356 111.22434 111.16851 110.95290 110.48610 + A5 109.77708 110.19065 110.33534 110.27792 110.06477 + A6 111.17331 111.03098 110.72197 110.32162 109.85897 + A7 113.18755 113.16570 113.14574 113.11060 113.13448 + A8 108.41608 108.55313 108.70527 108.82930 109.01267 + A9 110.06447 110.10805 110.16857 110.20897 110.34002 + D1 110.32767 102.32764 94.32766 86.32765 78.32767 + D2 -12.98443 -21.24617 -28.91418 -36.21522 -43.17470 + D3 -130.33030-136.73325-143.56768-150.69017-158.55584 + D4 106.35761 99.69295 93.19047 86.76696 79.94179 + D5 -86.32775 -86.32777 -86.32774 -86.32775 -86.32773 + D6 151.26076 151.12098 150.94690 150.82881 150.50976 + D7 36.17873 36.76552 36.69228 36.18977 35.29631 + D8 -86.23276 -85.78573 -86.03307 -86.65367 -87.86619 + 1836 1837 1838 1839 1840 + Eigenvalues -- -167.19931-167.19830-167.19711-167.19581-167.19448 + R1 1.41572 1.42142 1.42773 1.43435 1.44098 + R2 1.01551 1.01636 1.01685 1.01695 1.01668 + R3 1.00870 1.00945 1.01014 1.01087 1.01149 + R4 1.40774 1.40671 1.40598 1.40525 1.40509 + R5 1.01685 1.01759 1.01808 1.01826 1.01810 + R6 1.01346 1.01340 1.01341 1.01343 1.01356 + R7 1.00800 1.00762 1.00730 1.00696 1.00678 + A1 112.60379 111.95616 111.30373 110.55296 109.80811 + A2 108.50739 108.25547 108.05114 108.01412 108.04785 + A3 110.64848 110.53570 110.41201 110.22343 109.93501 + A4 109.93380 109.26874 108.71684 108.23942 108.02790 + A5 109.72050 109.33880 108.90423 108.49957 108.06869 + A6 109.41537 109.01126 108.69181 108.46434 108.37650 + A7 113.15443 113.23734 113.30487 113.42489 113.51785 + A8 109.16735 109.38377 109.54675 109.72866 109.81115 + A9 110.45830 110.67863 110.86043 111.10878 111.26898 + D1 70.32761 62.32767 54.32762 46.32761 38.32784 + D2 -50.04546 -56.90834 -63.94661 -71.18225 -78.73152 + D3 -166.84081-175.58267 175.71476 167.00063 158.22946 + D4 72.78612 65.18132 57.44053 49.49077 41.17010 + D5 -86.32777 -86.32773 -86.32776 -86.32776 -86.32772 + D6 150.22894 149.72273 149.31321 148.75904 148.41383 + D7 34.22969 33.11094 32.08052 31.20469 30.53241 + D8 -89.21361 -90.83860 -92.27851 -93.70851 -94.72605 + 1841 1842 1843 1844 1845 + Eigenvalues -- -167.19367-167.19506-167.19641-167.19765-167.19871 + R1 1.43936 1.43261 1.42619 1.42003 1.41456 + R2 1.01691 1.01722 1.01716 1.01663 1.01565 + R3 1.01117 1.01060 1.00994 1.00922 1.00858 + R4 1.40557 1.40597 1.40688 1.40790 1.40926 + R5 1.01930 1.01935 1.01915 1.01864 1.01784 + R6 1.01490 1.01480 1.01473 1.01463 1.01459 + R7 1.00649 1.00675 1.00712 1.00749 1.00790 + A1 110.04864 110.72084 111.37343 112.03666 112.61463 + A2 108.04844 108.05727 108.13284 108.32521 108.64312 + A3 109.86373 110.15956 110.33701 110.52226 110.64955 + A4 107.82112 108.07166 108.46424 109.01744 109.58381 + A5 107.76333 108.21272 108.63031 109.04668 109.41324 + A6 108.34089 108.45149 108.65055 108.96223 109.29781 + A7 113.45584 113.34115 113.22543 113.13745 113.05810 + A8 109.85266 109.71632 109.51123 109.30064 109.08405 + A9 111.66902 111.42805 111.16978 110.94387 110.74141 + D1 38.32779 46.32765 54.32770 62.32765 70.32769 + D2 -78.41994 -70.92058 -63.60034 -56.52796 -49.49329 + D3 158.28388 167.05068 175.71877-175.49999-166.73530 + D4 41.53615 49.80244 57.79074 65.64441 73.44371 + D5 -78.32761 -78.32772 -78.32775 -78.32772 -78.32772 + D6 155.89766 156.41000 156.99333 157.51167 157.99219 + D7 38.04355 38.76639 39.58740 40.58062 41.56390 + D8 -87.73118 -86.49589 -85.09152 -83.58000 -82.11619 + 1846 1847 1848 1849 1850 + Eigenvalues -- -167.19953-167.20008-167.20034-167.20032-167.20009 + R1 1.41030 1.40832 1.40848 1.41083 1.41514 + R2 1.01461 1.01360 1.01274 1.01206 1.01157 + R3 1.00825 1.00830 1.00867 1.00931 1.01009 + R4 1.41034 1.41140 1.41221 1.41272 1.41312 + R5 1.01686 1.01583 1.01487 1.01405 1.01347 + R6 1.01457 1.01463 1.01473 1.01486 1.01500 + R7 1.00819 1.00845 1.00862 1.00873 1.00883 + A1 113.01191 113.13431 112.98411 112.55279 111.87890 + A2 108.92408 109.01388 108.93976 108.70413 108.34715 + A3 110.62922 110.33540 109.85465 109.23814 108.56547 + A4 110.12994 110.50317 110.68880 110.66258 110.42741 + A5 109.73954 109.89596 109.87062 109.65022 109.20471 + A6 109.72415 110.09924 110.44771 110.70317 110.82064 + A7 113.01790 112.99589 112.99627 113.00746 112.99986 + A8 108.91152 108.75078 108.61433 108.49567 108.37088 + A9 110.62079 110.54063 110.50383 110.49321 110.47182 + D1 78.32781 86.32783 94.32782 102.32767 110.32766 + D2 -42.56382 -35.37508 -27.91859 -20.07424 -11.77106 + D3 -158.28703-150.51484-143.28848-136.52270-130.02576 + D4 80.82134 87.78224 94.46511 101.07539 107.87551 + D5 -78.32763 -78.32764 -78.32775 -78.32775 -78.32775 + D6 158.30315 158.53881 158.68473 158.77658 158.89887 + D7 42.57322 43.25523 43.58063 43.45718 42.81503 + D8 -80.79600 -79.87833 -79.40690 -79.43849 -79.95835 + 1851 1852 1853 1854 1855 + Eigenvalues -- -167.19976-167.19945-167.19925-167.19923-167.19938 + R1 1.42088 1.42740 1.43392 1.43985 1.44484 + R2 1.01134 1.01144 1.01190 1.01267 1.01364 + R3 1.01088 1.01166 1.01237 1.01306 1.01366 + R4 1.41347 1.41373 1.41394 1.41401 1.41400 + R5 1.01319 1.01324 1.01360 1.01418 1.01486 + R6 1.01513 1.01519 1.01521 1.01520 1.01519 + R7 1.00893 1.00900 1.00906 1.00908 1.00907 + A1 111.01853 110.01744 108.95446 107.89329 106.94560 + A2 107.92538 107.46524 107.00917 106.54495 106.07254 + A3 107.92735 107.37285 106.91752 106.55262 106.26290 + A4 110.01302 109.47669 108.86629 108.25082 107.65735 + A5 108.52735 107.67146 106.72408 105.78714 104.95780 + A6 110.78404 110.62292 110.37612 110.10026 109.85667 + A7 112.97506 112.93577 112.87718 112.81784 112.74826 + A8 108.25011 108.14608 108.05503 107.99641 107.94352 + A9 110.44074 110.41210 110.37268 110.34345 110.29137 + D1 118.32763 126.32764 134.32765 142.32767 150.32770 + D2 -3.02851 6.01158 15.19210 24.33962 33.32667 + D3 -123.58178-117.07167-110.40693-103.57935 -96.56516 + D4 115.06208 122.61227 130.45752 138.43260 146.43380 + D5 -78.32779 -78.32779 -78.32778 -78.32776 -78.32773 + D6 159.04149 159.17797 159.33085 159.44776 159.59561 + D7 41.66945 40.16987 38.50072 36.86942 35.43496 + D8 -80.96128 -82.32436 -83.84065 -85.35507 -86.64170 + 1856 1857 1858 1859 1860 + Eigenvalues -- -167.19966-167.20001-167.20038-167.20073-167.20103 + R1 1.44879 1.45203 1.45409 1.45587 1.45711 + R2 1.01464 1.01551 1.01611 1.01650 1.01646 + R3 1.01424 1.01463 1.01508 1.01529 1.01545 + R4 1.41376 1.41335 1.41309 1.41274 1.41240 + R5 1.01551 1.01593 1.01629 1.01630 1.01618 + R6 1.01515 1.01509 1.01513 1.01512 1.01509 + R7 1.00899 1.00888 1.00871 1.00857 1.00837 + A1 106.13902 105.62401 105.16154 105.03524 104.91259 + A2 105.57760 105.03200 104.62426 104.14871 103.81099 + A3 106.01740 105.86717 105.66356 105.57726 105.50768 + A4 107.14357 106.69067 106.37719 106.15195 106.14915 + A5 104.27047 103.79192 103.50540 103.38323 103.31458 + A6 109.65242 109.52348 109.40339 109.33703 109.19796 + A7 112.71433 112.71830 112.70958 112.73105 112.78650 + A8 107.94567 107.99572 108.01948 108.08626 108.21213 + A9 110.27908 110.30189 110.27604 110.28684 110.32973 + D1 158.32768 166.32766 174.32762-177.67235-169.67239 + D2 42.12063 50.67894 59.06944 67.28695 75.47246 + D3 -89.40825 -82.01479 -74.58469 -66.91152 -59.16114 + D4 154.38471 162.33649 170.15713 178.04778-174.01629 + D5 -78.32775 -78.32775 -78.32780 -78.32772 -78.32778 + D6 159.63146 159.56522 159.58685 159.51270 159.33372 + D7 34.25869 33.41135 32.86965 32.58926 32.44740 + D8 -87.78209 -88.69568 -89.21570 -89.57031 -89.89110 + 1861 1862 1863 1864 1865 + Eigenvalues -- -167.20128-167.20151-167.20176-167.20207-167.20253 + R1 1.45744 1.45716 1.45530 1.45222 1.44696 + R2 1.01624 1.01582 1.01525 1.01467 1.01382 + R3 1.01546 1.01534 1.01513 1.01472 1.01413 + R4 1.41215 1.41209 1.41180 1.41190 1.41207 + R5 1.01586 1.01542 1.01487 1.01435 1.01384 + R6 1.01506 1.01499 1.01491 1.01474 1.01460 + R7 1.00819 1.00807 1.00791 1.00780 1.00776 + A1 104.97992 105.11114 105.32847 105.61357 106.00617 + A2 103.60394 103.63393 103.89399 104.54413 105.55389 + A3 105.50865 105.55857 105.66308 105.89037 106.29024 + A4 106.31508 106.70179 107.27430 108.04133 108.93777 + A5 103.34336 103.41068 103.55592 103.69683 103.89734 + A6 109.09484 108.99980 108.93350 108.87359 108.85844 + A7 112.83482 112.88409 112.92939 112.95548 112.94882 + A8 108.35257 108.53953 108.76990 109.03724 109.29161 + A9 110.37886 110.44781 110.56556 110.68673 110.80199 + D1 -161.67240-153.67237-145.67236-137.67236-129.67240 + D2 83.50928 91.43160 99.20773 106.88873 114.41955 + D3 -51.21370 -43.10049 -34.80663 -26.19073 -17.16804 + D4 -166.03202-157.99652-149.92654-141.62964-133.07609 + D5 -78.32778 -78.32775 -78.32773 -78.32773 -78.32775 + D6 159.14008 158.88587 158.53819 158.16887 157.83629 + D7 32.51470 32.73624 33.15247 33.66744 34.34875 + D8 -90.01744 -90.05014 -89.98160 -89.83596 -89.48722 + 1866 1867 1868 1869 1870 + Eigenvalues -- -167.20318-167.20405-167.20506-167.20604-167.20682 + R1 1.43966 1.43079 1.42179 1.41477 1.40974 + R2 1.01296 1.01198 1.01124 1.01083 1.01088 + R3 1.01351 1.01309 1.01321 1.01395 1.01519 + R4 1.41278 1.41390 1.41542 1.41689 1.41761 + R5 1.01345 1.01315 1.01292 1.01277 1.01257 + R6 1.01447 1.01450 1.01470 1.01506 1.01549 + R7 1.00780 1.00798 1.00825 1.00857 1.00884 + A1 106.53075 107.12281 107.69272 107.96168 108.03354 + A2 106.91733 108.42665 109.77693 110.64629 111.10072 + A3 106.89887 107.61709 108.19415 108.36065 108.15016 + A4 109.91013 110.84051 111.63519 112.16662 112.57067 + A5 104.16580 104.52981 104.94822 105.30545 105.67835 + A6 108.90406 109.05900 109.36567 109.76296 110.32093 + A7 112.90581 112.82408 112.72190 112.66307 112.65592 + A8 109.48986 109.57330 109.53245 109.40893 109.26860 + A9 110.84980 110.80330 110.66668 110.49637 110.36777 + D1 -121.67234-113.67241-105.67237 -97.67238 -89.67216 + D2 121.78865 128.96593 135.96066 142.98453 149.84474 + D3 -7.64309 2.20508 11.90752 20.75296 28.80295 + D4 -124.18210-115.15659-106.45945 -98.59013 -91.68015 + D5 -78.32772 -78.32775 -78.32773 -78.32774 -78.32764 + D6 157.65681 157.71295 157.99275 158.34463 158.61731 + D7 35.19808 36.22501 37.36527 38.36788 39.44760 + D8 -88.81739 -87.73429 -86.31425 -84.95974 -83.60745 + 1871 1872 1873 1874 1875 + Eigenvalues -- -167.20727-167.20729-167.20685-167.20592-167.20452 + R1 1.40775 1.40749 1.40885 1.41168 1.41579 + R2 1.01123 1.01184 1.01258 1.01340 1.01424 + R3 1.01676 1.01847 1.02010 1.02151 1.02257 + R4 1.41815 1.41830 1.41783 1.41701 1.41594 + R5 1.01251 1.01248 1.01251 1.01259 1.01271 + R6 1.01597 1.01645 1.01689 1.01727 1.01756 + R7 1.00902 1.00916 1.00920 1.00916 1.00904 + A1 107.70665 107.27051 106.70431 106.06973 105.44079 + A2 111.11302 110.89706 110.56417 110.16798 109.76209 + A3 107.53337 106.72235 105.80577 104.85576 103.95780 + A4 112.68337 112.69322 112.60377 112.42995 112.20326 + A5 105.87822 105.98733 106.09894 106.20890 106.31585 + A6 110.78356 111.26655 111.73042 112.13250 112.44758 + A7 112.71794 112.81120 112.95241 113.12472 113.31833 + A8 109.14173 109.02570 108.94856 108.90794 108.90749 + A9 110.26494 110.20486 110.20641 110.26215 110.37412 + D1 -81.67217 -73.67227 -65.67238 -57.67238 -49.67235 + D2 157.08060 164.40543 171.80879 179.34048-172.98463 + D3 35.86203 42.51064 48.92986 55.28485 61.74357 + D4 -85.38520 -79.41166 -73.58897 -67.70229 -61.56871 + D5 -78.32770 -78.32777 -78.32778 -78.32778 -78.32775 + D6 158.79847 158.89558 158.85320 158.69345 158.41625 + D7 40.08396 40.56081 40.96580 41.26911 41.46972 + D8 -82.78987 -82.21584 -81.85321 -81.70966 -81.78628 + 1876 1877 1878 1879 1880 + Eigenvalues -- -167.20268-167.20050-167.19811-167.19571-167.19355 + R1 1.42114 1.42758 1.43483 1.44257 1.44961 + R2 1.01504 1.01569 1.01620 1.01630 1.01619 + R3 1.02315 1.02314 1.02247 1.02113 1.01924 + R4 1.41467 1.41327 1.41167 1.41028 1.40878 + R5 1.01285 1.01303 1.01329 1.01368 1.01426 + R6 1.01773 1.01777 1.01765 1.01734 1.01693 + R7 1.00884 1.00856 1.00820 1.00780 1.00738 + A1 104.87869 104.45079 104.25236 104.31210 104.72648 + A2 109.37679 109.04233 108.70867 108.48423 108.32241 + A3 103.19183 102.64882 102.38549 102.61302 103.30304 + A4 111.93634 111.63470 111.28599 110.83661 110.32354 + A5 106.42055 106.51487 106.61778 106.65721 106.67209 + A6 112.64232 112.68147 112.57432 112.13914 111.57094 + A7 113.52328 113.72493 113.91334 114.05820 114.13817 + A8 108.95249 109.04566 109.18662 109.35437 109.53846 + A9 110.54576 110.77563 111.06010 111.37324 111.66644 + D1 -41.67237 -33.67238 -25.67236 -17.67236 -9.67240 + D2 -165.13279-157.05859-148.78053-140.00036-131.01720 + D3 68.43298 75.48514 82.97035 91.16617 100.06213 + D4 -55.02744 -47.90107 -40.13781 -31.16183 -21.28267 + D5 -78.32777 -78.32778 -78.32773 -78.32776 -78.32769 + D6 158.01769 157.50489 156.88665 156.23315 155.63409 + D7 41.55258 41.48732 41.29995 40.74787 40.05813 + D8 -82.10196 -82.68001 -83.48567 -84.69121 -85.98009 + 1881 1882 1883 1884 1885 + Eigenvalues -- -167.19191-167.19099-167.19085-167.19138-167.19239 + R1 1.45517 1.45728 1.45589 1.45176 1.44589 + R2 1.01589 1.01556 1.01555 1.01580 1.01635 + R3 1.01712 1.01511 1.01361 1.01256 1.01177 + R4 1.40769 1.40676 1.40601 1.40545 1.40531 + R5 1.01503 1.01611 1.01708 1.01813 1.01881 + R6 1.01642 1.01592 1.01549 1.01520 1.01501 + R7 1.00700 1.00667 1.00644 1.00628 1.00632 + A1 105.43120 106.37635 107.42232 108.38744 109.28502 + A2 108.24631 108.24439 108.19416 108.21072 108.10640 + A3 104.48831 106.00425 107.42220 108.58414 109.38848 + A4 109.64086 108.95959 108.40735 107.97430 107.80124 + A5 106.63889 106.67091 106.77904 107.05306 107.36623 + A6 110.67619 109.85733 109.15224 108.69899 108.41838 + A7 114.14335 114.06091 113.94037 113.78719 113.62693 + A8 109.71404 109.86144 109.97801 110.01333 109.98358 + A9 111.91331 112.07592 112.13547 112.08483 111.92341 + D1 -1.67237 6.32765 14.32762 22.32764 30.32771 + D2 -121.53609-112.21415-103.15575 -94.54834 -86.29447 + D3 109.69099 119.87138 130.01504 139.90282 149.30342 + D4 -10.17273 1.32958 12.53167 23.02683 32.68124 + D5 -78.32777 -78.32774 -78.32777 -78.32775 -78.32774 + D6 155.15563 154.87958 154.79761 154.95696 155.32245 + D7 39.03645 38.19649 37.62669 37.47596 37.60648 + D8 -87.48015 -88.59619 -89.24793 -89.23934 -88.74333 + 1886 1887 1888 1889 1890 + Eigenvalues -- -167.19367-167.19253-167.19117-167.19010-167.18953 + R1 1.43941 1.43721 1.44368 1.44983 1.45404 + R2 1.01694 1.01723 1.01645 1.01592 1.01548 + R3 1.01119 1.01073 1.01122 1.01209 1.01309 + R4 1.40547 1.40807 1.40744 1.40752 1.40791 + R5 1.01922 1.02048 1.02004 1.01926 1.01829 + R6 1.01490 1.01636 1.01634 1.01648 1.01665 + R7 1.00648 1.00657 1.00632 1.00622 1.00628 + A1 110.02822 110.31277 109.69245 108.81974 107.93643 + A2 108.04103 108.09737 108.13494 108.13773 108.19983 + A3 109.83437 109.89439 109.47227 108.61437 107.53933 + A4 107.82719 107.51397 107.52850 107.70044 108.10551 + A5 107.76811 107.45310 106.97284 106.64264 106.40030 + A6 108.37000 108.16150 108.31378 108.45589 108.93408 + A7 113.47424 113.13110 113.33860 113.52121 113.69818 + A8 109.87317 109.71913 109.94256 110.04791 110.08507 + A9 111.69208 111.83074 112.20782 112.44001 112.58703 + D1 38.32786 38.32778 30.32765 22.32762 14.32778 + D2 -78.45967 -77.89326 -85.83546 -93.91905-102.55027 + D3 158.23181 158.50702 149.65422 140.13504 130.42271 + D4 41.44428 42.28599 33.49111 23.88838 13.54466 + D5 -78.32762 -70.32761 -70.32774 -70.32776 -70.32776 + D6 155.83674 164.03330 163.19819 162.65971 162.29104 + D7 38.06762 45.42663 44.94998 44.72465 44.89931 + D8 -87.76802 -80.21246 -81.52409 -82.28787 -82.48189 + 1891 1892 1893 1894 1895 + Eigenvalues -- -167.18965-167.19058-167.19226-167.19450-167.19701 + R1 1.45569 1.45391 1.44894 1.44195 1.43413 + R2 1.01543 1.01569 1.01607 1.01634 1.01639 + R3 1.01462 1.01660 1.01878 1.02080 1.02238 + R4 1.40875 1.40987 1.41118 1.41261 1.41396 + R5 1.01721 1.01619 1.01536 1.01474 1.01433 + R6 1.01695 1.01735 1.01778 1.01819 1.01851 + R7 1.00651 1.00685 1.00726 1.00770 1.00815 + A1 106.91691 105.93770 105.15134 104.66115 104.48679 + A2 108.21843 108.24649 108.32070 108.47045 108.69777 + A3 106.13645 104.67666 103.46464 102.71824 102.42331 + A4 108.65462 109.28071 109.87777 110.37897 110.79136 + A5 106.24817 106.19396 106.18517 106.17453 106.15442 + A6 109.60353 110.40919 111.19515 111.81764 112.25699 + A7 113.82918 113.89733 113.88233 113.78494 113.62090 + A8 110.03604 109.92751 109.78059 109.61459 109.44306 + A9 112.59021 112.46392 112.23168 111.93082 111.59585 + D1 6.32773 -1.67232 -9.67233 -17.67235 -25.67236 + D2 -111.52723-120.76993-130.02079-139.04178-147.79834 + D3 120.27736 110.14137 100.43453 91.43339 83.11280 + D4 2.42240 -8.95624 -19.91393 -29.93604 -39.01318 + D5 -70.32775 -70.32775 -70.32773 -70.32774 -70.32774 + D6 162.22329 162.43035 162.87650 163.48951 164.19472 + D7 45.37615 46.12189 46.93751 47.62902 48.15905 + D8 -82.07281 -81.12002 -79.85827 -78.55374 -77.31849 + 1896 1897 1898 1899 1900 + Eigenvalues -- -167.19950-167.20177-167.20365-167.20508-167.20599 + R1 1.42679 1.42034 1.41479 1.41064 1.40766 + R2 1.01603 1.01536 1.01449 1.01366 1.01274 + R3 1.02330 1.02341 1.02308 1.02194 1.02049 + R4 1.41564 1.41701 1.41819 1.41934 1.42029 + R5 1.01404 1.01384 1.01364 1.01354 1.01345 + R6 1.01864 1.01860 1.01849 1.01819 1.01783 + R7 1.00855 1.00884 1.00911 1.00921 1.00926 + A1 104.61286 104.99381 105.50463 106.15479 106.79743 + A2 108.99911 109.36849 109.74179 110.23458 110.69398 + A3 102.63992 103.22629 104.00593 104.92794 105.92465 + A4 111.12553 111.42570 111.75118 111.97381 112.18049 + A5 106.08301 105.97835 105.89928 105.79774 105.71329 + A6 112.40182 112.33911 112.14703 111.86838 111.47165 + A7 113.42461 113.23155 113.02625 112.84572 112.68542 + A8 109.30230 109.20068 109.11690 109.07803 109.06685 + A9 111.28872 111.05044 110.84425 110.69495 110.59922 + D1 -33.67216 -41.67239 -49.67233 -57.67225 -65.67238 + D2 -156.12452-164.15716-172.06207-179.78456 172.63657 + D3 75.53203 68.52312 61.82159 55.44484 49.18738 + D4 -46.92033 -53.96165 -60.56815 -66.66747 -72.50368 + D5 -70.32760 -70.32776 -70.32774 -70.32765 -70.32774 + D6 164.85342 165.38133 165.85712 166.20451 166.44625 + D7 48.39048 48.42017 48.41213 48.24523 48.00818 + D8 -76.42850 -75.87074 -75.40302 -75.22260 -75.21782 + 1901 1902 1903 1904 1905 + Eigenvalues -- -167.20640-167.20632-167.20581-167.20496-167.20392 + R1 1.40613 1.40627 1.40838 1.41300 1.42043 + R2 1.01192 1.01121 1.01074 1.01063 1.01103 + R3 1.01880 1.01705 1.01537 1.01397 1.01311 + R4 1.42079 1.42097 1.42060 1.41967 1.41815 + R5 1.01344 1.01347 1.01358 1.01373 1.01391 + R6 1.01742 1.01698 1.01655 1.01615 1.01582 + R7 1.00923 1.00912 1.00892 1.00863 1.00826 + A1 107.38422 107.85833 108.14481 108.13990 107.78605 + A2 111.08240 111.36860 111.42213 111.09686 110.21656 + A3 106.87385 107.71065 108.32619 108.56584 108.27149 + A4 112.28479 112.30544 112.17802 111.86923 111.32570 + A5 105.58876 105.45480 105.25493 104.96748 104.57198 + A6 111.01097 110.51392 110.00678 109.52668 109.12582 + A7 112.55437 112.45625 112.40389 112.40653 112.46944 + A8 109.09565 109.14622 109.22815 109.33728 109.45773 + A9 110.55267 110.55691 110.61343 110.73116 110.90304 + D1 -73.67235 -81.67236 -89.67235 -97.67234-105.67239 + D2 165.22164 157.90271 150.71496 143.63464 136.62353 + D3 42.85819 36.31413 29.27542 21.37385 12.29759 + D4 -78.24782 -84.11079 -90.33727 -97.31918-105.40650 + D5 -70.32774 -70.32775 -70.32775 -70.32773 -70.32776 + D6 166.57491 166.60013 166.50465 166.27295 165.92006 + D7 47.61004 47.12572 46.46789 45.62472 44.58605 + D8 -75.48730 -75.94640 -76.69972 -77.77460 -79.16612 + 1906 1907 1908 1909 1910 + Eigenvalues -- -167.20290-167.20209-167.20156-167.20128-167.20114 + R1 1.42997 1.43936 1.44677 1.45172 1.45457 + R2 1.01192 1.01304 1.01406 1.01485 1.01544 + R3 1.01303 1.01364 1.01450 1.01526 1.01583 + R4 1.41644 1.41500 1.41412 1.41370 1.41359 + R5 1.01412 1.01442 1.01484 1.01535 1.01591 + R6 1.01563 1.01563 1.01576 1.01592 1.01604 + R7 1.00791 1.00766 1.00758 1.00761 1.00771 + A1 107.15182 106.48213 105.93098 105.53796 105.29191 + A2 108.77925 107.10810 105.60993 104.51651 103.85664 + A3 107.48382 106.53987 105.78116 105.34908 105.19670 + A4 110.52986 109.55224 108.53088 107.58570 106.78336 + A5 104.13593 103.77270 103.52162 103.35261 103.25344 + A6 108.84041 108.71040 108.70084 108.74755 108.82426 + A7 112.56839 112.64986 112.67559 112.65333 112.59864 + A8 109.53189 109.50074 109.35624 109.14803 108.92642 + A9 111.08207 111.19460 111.20463 111.14569 111.06934 + D1 -113.67234-121.67238-129.67240-137.67240-145.67235 + D2 129.58949 122.38031 114.96110 107.38231 99.66459 + D3 2.24286 -7.98819 -17.74646 -26.83045 -35.34733 + D4 -114.49532-123.93549-133.11296-141.77575-150.01039 + D5 -70.32773 -70.32775 -70.32775 -70.32774 -70.32772 + D6 165.56422 165.38358 165.45999 165.70604 166.00470 + D7 43.45861 42.44126 41.62273 40.98214 40.51518 + D8 -80.64945 -81.84741 -82.58953 -82.98408 -83.15241 + 1911 1912 1913 1914 1915 + Eigenvalues -- -167.20107-167.20097-167.20083-167.20061-167.20032 + R1 1.45581 1.45623 1.45573 1.45454 1.45287 + R2 1.01591 1.01622 1.01631 1.01631 1.01581 + R3 1.01607 1.01608 1.01601 1.01565 1.01535 + R4 1.41360 1.41375 1.41403 1.41429 1.41489 + R5 1.01644 1.01692 1.01720 1.01746 1.01739 + R6 1.01610 1.01611 1.01609 1.01603 1.01596 + R7 1.00785 1.00801 1.00819 1.00839 1.00862 + A1 105.14113 105.03920 104.94969 105.10591 105.23263 + A2 103.57332 103.54441 103.79669 104.16693 104.63613 + A3 105.18915 105.24641 105.35675 105.49893 105.70366 + A4 106.21533 105.80064 105.65816 105.61078 105.82191 + A5 103.16157 103.06926 103.00381 103.04846 103.16860 + A6 108.89995 108.98057 109.04305 109.14844 109.20114 + A7 112.52638 112.45676 112.39453 112.34089 112.29630 + A8 108.73346 108.56627 108.44748 108.33654 108.25579 + A9 111.00614 110.97041 110.94981 110.95297 110.93276 + D1 -153.67220-161.67237-169.67240-177.67236 174.32763 + D2 91.84367 83.95306 75.96536 67.84847 59.65888 + D3 -43.51743 -51.50203 -59.31857 -66.96446 -74.50835 + D4 -158.00156-165.87660-173.68081 178.55637 170.82290 + D5 -70.32768 -70.32774 -70.32777 -70.32775 -70.32777 + D6 166.27494 166.48738 166.63962 166.74957 166.86123 + D7 40.17267 39.90611 39.79105 39.86446 40.12458 + D8 -83.22470 -83.27878 -83.24156 -83.05822 -82.68642 + 1916 1917 1918 1919 1920 + Eigenvalues -- -167.19997-167.19961-167.19929-167.19907-167.19900 + R1 1.45064 1.44770 1.44389 1.43916 1.43335 + R2 1.01525 1.01432 1.01333 1.01235 1.01154 + R3 1.01489 1.01429 1.01371 1.01294 1.01227 + R4 1.41530 1.41602 1.41648 1.41713 1.41727 + R5 1.01712 1.01665 1.01602 1.01531 1.01471 + R6 1.01594 1.01589 1.01589 1.01589 1.01586 + R7 1.00883 1.00902 1.00916 1.00928 1.00931 + A1 105.64662 106.20433 106.98998 107.93566 108.96838 + A2 105.17343 105.67393 106.20105 106.67217 107.16689 + A3 105.89826 106.15817 106.43730 106.76335 107.14676 + A4 106.11405 106.54088 107.03585 107.61067 108.20687 + A5 103.44017 103.88963 104.50451 105.30137 106.17696 + A6 109.30809 109.41184 109.58624 109.78613 110.04154 + A7 112.28014 112.27470 112.30066 112.33514 112.40197 + A8 108.18499 108.12375 108.08798 108.06285 108.09030 + A9 110.92421 110.89319 110.86889 110.83042 110.81136 + D1 166.32764 158.32765 150.32765 142.32766 134.32766 + D2 51.30978 42.82282 34.13300 25.25933 16.22508 + D3 -81.91330 -89.18128 -96.28854-103.25427-110.04833 + D4 163.06883 155.31389 147.51680 139.67741 131.84909 + D5 -70.32776 -70.32777 -70.32777 -70.32777 -70.32777 + D6 166.93215 167.01756 167.05623 167.09983 167.06128 + D7 40.62336 41.39796 42.44421 43.77885 45.27818 + D8 -82.11672 -81.25670 -80.17180 -78.79355 -77.33277 + 1921 1922 1923 1924 1925 + Eigenvalues -- -167.19909-167.19929-167.19952-167.19966-167.19961 + R1 1.42706 1.42067 1.41456 1.41068 1.40794 + R2 1.01108 1.01097 1.01118 1.01179 1.01250 + R3 1.01141 1.01064 1.00976 1.00904 1.00836 + R4 1.41771 1.41758 1.41762 1.41726 1.41662 + R5 1.01429 1.01418 1.01440 1.01503 1.01579 + R6 1.01585 1.01580 1.01574 1.01566 1.01558 + R7 1.00935 1.00929 1.00925 1.00915 1.00901 + A1 110.05085 111.02641 111.93716 112.55081 113.00395 + A2 107.62933 108.07708 108.56855 108.83290 109.10154 + A3 107.61055 108.13639 108.81063 109.37597 110.01646 + A4 108.82214 109.34328 109.80395 110.01211 110.08074 + A5 107.11734 107.94157 108.66491 109.09248 109.35563 + A6 110.26462 110.41983 110.48474 110.32887 110.11623 + A7 112.45279 112.50490 112.52565 112.55129 112.57207 + A8 108.10961 108.17940 108.23216 108.31349 108.41553 + A9 110.76861 110.73355 110.68230 110.64719 110.62601 + D1 126.32767 118.32765 110.32766 102.32767 94.32761 + D2 7.12767 -1.82696 -10.61942 -18.82499 -26.77293 + D3 -116.67687-123.23031-129.54033-136.26076-142.95079 + D4 124.12313 116.61507 109.51258 102.58658 95.94866 + D5 -70.32776 -70.32778 -70.32776 -70.32774 -70.32776 + D6 167.06865 167.02996 167.04415 167.01449 166.95551 + D7 46.88679 48.29607 49.51609 50.08128 50.31635 + D8 -75.71680 -74.34619 -73.11200 -72.57649 -72.40039 + 1926 1927 1928 1929 1930 + Eigenvalues -- -167.19931-167.19871-167.19783-167.19672-167.19542 + R1 1.40721 1.40921 1.41306 1.41833 1.42433 + R2 1.01340 1.01454 1.01574 1.01682 1.01750 + R3 1.00786 1.00782 1.00814 1.00877 1.00948 + R4 1.41583 1.41457 1.41309 1.41152 1.41009 + R5 1.01683 1.01789 1.01892 1.01977 1.02033 + R6 1.01557 1.01563 1.01578 1.01599 1.01619 + R7 1.00885 1.00858 1.00823 1.00781 1.00736 + A1 113.20843 113.05353 112.65874 112.08619 111.47801 + A2 109.22542 109.07826 108.80192 108.46720 108.21851 + A3 110.52162 110.74897 110.76032 110.59660 110.38945 + A4 109.95542 109.59259 109.09706 108.54558 108.04694 + A5 109.40252 109.27192 109.01165 108.66041 108.26315 + A6 109.82302 109.43541 109.05858 108.72406 108.44551 + A7 112.58105 112.61389 112.66631 112.74238 112.84224 + A8 108.50836 108.64374 108.81152 109.01922 109.25070 + A9 110.61256 110.65094 110.75234 110.92947 111.17914 + D1 86.32764 78.32767 70.32766 62.32765 54.32766 + D2 -34.36167 -41.58057 -48.67050 -55.75053 -62.92726 + D3 -150.06601-157.98997-166.44996-175.27629 175.90597 + D4 89.24468 82.10179 74.55188 66.64553 58.65105 + D5 -70.32775 -70.32773 -70.32774 -70.32774 -70.32773 + D6 166.90082 166.73355 166.44801 166.01729 165.45357 + D7 50.10781 49.48048 48.64119 47.71004 46.80943 + D8 -72.66362 -73.45824 -74.58306 -75.94493 -77.40926 + 1931 1932 1933 1934 1935 + Eigenvalues -- -167.19399-167.19253-167.19106-167.19263-167.19416 + R1 1.43074 1.43738 1.43505 1.42836 1.42219 + R2 1.01763 1.01727 1.01771 1.01812 1.01797 + R3 1.01013 1.01072 1.01021 1.00973 1.00905 + R4 1.40889 1.40796 1.41223 1.41308 1.41467 + R5 1.02057 1.02046 1.02152 1.02153 1.02124 + R6 1.01633 1.01639 1.01777 1.01772 1.01750 + R7 1.00693 1.00656 1.00697 1.00738 1.00788 + A1 110.88812 110.28774 110.54874 111.04468 111.60955 + A2 108.08505 108.03620 108.19057 108.25659 108.41008 + A3 110.17062 109.86764 109.96768 110.28329 110.52627 + A4 107.68068 107.49269 107.16080 107.33311 107.63286 + A5 107.84900 107.43855 107.11609 107.56365 107.98796 + A6 108.25009 108.17105 107.83003 107.94628 108.12542 + A7 112.97493 113.14160 112.62038 112.46416 112.31504 + A8 109.49328 109.73020 109.45101 109.20512 108.92963 + A9 111.49368 111.84491 111.75492 111.37402 111.02928 + D1 46.32767 38.32767 38.32779 46.32780 54.32769 + D2 -70.28511 -77.88636 -77.16560 -69.60727 -62.18606 + D3 167.18340 158.42174 158.79575 167.52923 176.28834 + D4 50.57061 42.20771 43.30237 51.59416 59.77459 + D5 -70.32773 -70.32773 -62.32761 -62.32764 -62.32776 + D6 164.76563 163.99796 172.71403 173.50215 174.24806 + D7 46.02268 45.40338 52.68937 53.35408 54.09599 + D8 -78.88395 -80.27093 -72.26899 -70.81613 -69.32820 + 1936 1937 1938 1939 1940 + Eigenvalues -- -167.19554-167.19672-167.19765-167.19830-167.19866 + R1 1.41647 1.41156 1.40800 1.40649 1.40715 + R2 1.01722 1.01604 1.01467 1.01338 1.01238 + R3 1.00841 1.00784 1.00753 1.00757 1.00808 + R4 1.41632 1.41817 1.42000 1.42139 1.42237 + R5 1.02062 1.01973 1.01863 1.01756 1.01650 + R6 1.01719 1.01687 1.01659 1.01643 1.01635 + R7 1.00836 1.00882 1.00920 1.00948 1.00967 + A1 112.18691 112.72651 113.11406 113.27022 113.08083 + A2 108.67271 108.97600 109.30136 109.37561 109.30516 + A3 110.74278 110.90817 110.91887 110.68762 110.21907 + A4 108.07523 108.56073 108.99883 109.32967 109.44001 + A5 108.39181 108.72220 108.95979 109.01240 108.95547 + A6 108.40792 108.70126 109.05521 109.39476 109.68397 + A7 112.20797 112.10842 112.02652 111.97382 111.93520 + A8 108.69875 108.49664 108.34105 108.24330 108.18536 + A9 110.77864 110.60193 110.52027 110.51967 110.58190 + D1 62.32785 70.32766 78.32766 86.32781 94.32767 + D2 -54.96708 -47.76645 -40.57871 -33.21569 -25.59936 + D3 -174.88149-166.08739-157.56034-149.69365-142.48754 + D4 67.82358 75.81850 83.53329 90.76284 97.58543 + D5 -62.32763 -62.32773 -62.32773 -62.32760 -62.32774 + D6 174.80386 175.23455 175.49809 175.59983 175.58590 + D7 54.95691 55.77967 56.51904 56.97980 57.15159 + D8 -67.91160 -66.65806 -65.65515 -65.09278 -64.93477 + 1941 1942 1943 1944 1945 + Eigenvalues -- -167.19877-167.19870-167.19856-167.19845-167.19845 + R1 1.41037 1.41497 1.42077 1.42707 1.43320 + R2 1.01156 1.01096 1.01069 1.01079 1.01126 + R3 1.00881 1.00960 1.01045 1.01129 1.01212 + R4 1.42291 1.42308 1.42291 1.42251 1.42191 + R5 1.01573 1.01521 1.01504 1.01521 1.01567 + R6 1.01631 1.01635 1.01636 1.01639 1.01642 + R7 1.00980 1.00986 1.00987 1.00984 1.00975 + A1 112.59418 111.90568 111.03337 110.02634 108.97555 + A2 109.00236 108.63265 108.19522 107.73400 107.26804 + A3 109.59012 108.94547 108.32959 107.78943 107.32065 + A4 109.31225 109.03844 108.61296 108.08882 107.51182 + A5 108.62872 108.11224 107.41040 106.56231 105.66999 + A6 109.85534 109.93867 109.89719 109.75439 109.55562 + A7 111.90225 111.86801 111.82963 111.77803 111.72167 + A8 108.14496 108.12052 108.11045 108.11019 108.13089 + A9 110.67042 110.78361 110.90936 111.02767 111.14106 + D1 102.32763 110.32766 118.32765 126.32766 134.32766 + D2 -17.53525 -9.17241 -0.48647 8.41710 17.38819 + D3 -135.84234-129.34960-122.91781-116.41633-109.78680 + D4 104.29478 111.15033 118.26807 125.67311 133.27372 + D5 -62.32778 -62.32776 -62.32777 -62.32777 -62.32777 + D6 175.52349 175.42021 175.29401 175.17898 175.05890 + D7 56.77783 56.03280 54.90903 53.51686 52.04287 + D8 -65.37090 -66.21924 -67.46919 -68.97639 -70.57046 + 1946 1947 1948 1949 1950 + Eigenvalues -- -167.19859-167.19885-167.19918-167.19953-167.19984 + R1 1.43866 1.44321 1.44677 1.44967 1.45158 + R2 1.01205 1.01304 1.01404 1.01495 1.01560 + R3 1.01293 1.01369 1.01444 1.01505 1.01570 + R4 1.42113 1.42023 1.41936 1.41848 1.41782 + R5 1.01633 1.01702 1.01769 1.01811 1.01841 + R6 1.01645 1.01649 1.01656 1.01668 1.01680 + R7 1.00961 1.00941 1.00918 1.00894 1.00869 + A1 107.94283 107.02528 106.24134 105.71670 105.29534 + A2 106.78632 106.28551 105.77412 105.23436 104.74137 + A3 106.91347 106.55471 106.21229 105.91394 105.61919 + A4 106.94110 106.39998 105.93385 105.48871 105.26169 + A5 104.80841 104.07082 103.47188 103.09523 102.81110 + A6 109.35161 109.18457 109.05157 108.98784 108.91072 + A7 111.67707 111.65001 111.63819 111.64679 111.67956 + A8 108.17726 108.24041 108.31146 108.38537 108.46364 + A9 111.25116 111.34676 111.40821 111.45548 111.44908 + D1 142.32767 150.32768 158.32768 166.32768 174.32763 + D2 26.29872 35.05589 43.65338 52.05339 60.33847 + D3 -103.02118 -96.10007 -89.06133 -81.84236 -74.53609 + D4 140.94987 148.62814 156.26437 163.88335 171.47475 + D5 -62.32776 -62.32775 -62.32775 -62.32774 -62.32777 + D6 174.91785 174.77207 174.65368 174.53757 174.46988 + D7 50.63675 49.43332 48.46006 47.79237 47.33184 + D8 -72.11764 -73.46687 -74.55851 -75.34232 -75.87051 + 1951 1952 1953 1954 1955 + Eigenvalues -- -167.20007-167.20020-167.20023-167.20018-167.20009 + R1 1.45334 1.45457 1.45503 1.45517 1.45382 + R2 1.01602 1.01616 1.01612 1.01594 1.01557 + R3 1.01608 1.01642 1.01663 1.01664 1.01636 + R4 1.41728 1.41698 1.41675 1.41679 1.41683 + R5 1.01842 1.01821 1.01787 1.01740 1.01682 + R6 1.01692 1.01706 1.01720 1.01723 1.01724 + R7 1.00842 1.00823 1.00805 1.00790 1.00780 + A1 105.13319 105.04161 105.05104 105.10838 105.24411 + A2 104.18520 103.79561 103.53816 103.52325 103.83147 + A3 105.38124 105.14047 104.91055 104.73776 104.65293 + A4 105.07106 105.08035 105.26587 105.66280 106.27713 + A5 102.69761 102.67069 102.71017 102.77735 102.85584 + A6 108.86021 108.79169 108.71881 108.64616 108.56442 + A7 111.72764 111.78963 111.86685 111.95066 112.04176 + A8 108.55080 108.63514 108.73189 108.85807 108.99931 + A9 111.45947 111.41568 111.38014 111.35210 111.34097 + D1 -177.67234-169.67238-161.67240-153.67238-145.67236 + D2 68.50916 76.59156 84.58824 92.49475 100.32181 + D3 -67.07681 -59.52291 -51.86775 -44.04211 -35.97119 + D4 179.10470-173.25897-165.60711-157.87498-149.97702 + D5 -62.32775 -62.32777 -62.32777 -62.32775 -62.32773 + D6 174.36437 174.31959 174.24502 174.13494 173.98647 + D7 47.09503 47.04101 47.14053 47.36818 47.70611 + D8 -76.21285 -76.31163 -76.28667 -76.16913 -75.97968 + 1956 1957 1958 1959 1960 + Eigenvalues -- -167.20004-167.20016-167.20057-167.20136-167.20243 + R1 1.45123 1.44636 1.43873 1.42868 1.41874 + R2 1.01505 1.01423 1.01317 1.01187 1.01096 + R3 1.01584 1.01496 1.01392 1.01325 1.01335 + R4 1.41712 1.41766 1.41870 1.42036 1.42202 + R5 1.01630 1.01571 1.01534 1.01502 1.01472 + R6 1.01712 1.01698 1.01680 1.01681 1.01691 + R7 1.00771 1.00771 1.00784 1.00814 1.00851 + A1 105.46685 105.85607 106.46886 107.25637 107.97228 + A2 104.56056 105.73661 107.37442 109.21341 110.70043 + A3 104.79254 105.25283 106.19446 107.43556 108.37813 + A4 107.10211 108.08032 109.16418 110.19399 111.03353 + A5 102.97037 103.12580 103.40686 103.81195 104.30100 + A6 108.49820 108.44201 108.44219 108.51629 108.78816 + A7 112.13888 112.19367 112.21373 112.14410 112.07090 + A8 109.16974 109.31103 109.39566 109.36617 109.29951 + A9 111.36903 111.35825 111.30958 111.13307 110.96170 + D1 -137.67235-129.67235-121.67237-113.67234-105.67233 + D2 108.02791 115.62994 123.04213 130.29561 137.31932 + D3 -27.45536 -18.31601 -8.26716 2.46457 12.81166 + D4 -141.75510-133.01372-123.55266-113.56748-104.19669 + D5 -62.32772 -62.32772 -62.32773 -62.32778 -62.32774 + D6 173.76104 173.63414 173.62095 173.91790 174.23620 + D7 48.19399 48.81460 49.67500 50.71652 51.89988 + D8 -75.71724 -75.22354 -74.37632 -73.03779 -71.53618 + 1961 1962 1963 1964 1965 + Eigenvalues -- -167.20355-167.20448-167.20505-167.20518-167.20479 + R1 1.41126 1.40671 1.40478 1.40486 1.40653 + R2 1.01049 1.01066 1.01119 1.01198 1.01288 + R3 1.01430 1.01586 1.01760 1.01939 1.02106 + R4 1.42367 1.42461 1.42479 1.42455 1.42390 + R5 1.01458 1.01437 1.01423 1.01424 1.01428 + R6 1.01722 1.01755 1.01793 1.01832 1.01867 + R7 1.00893 1.00924 1.00942 1.00951 1.00952 + A1 108.32989 108.36250 108.03408 107.53000 106.91467 + A2 111.50644 111.75100 111.61908 111.24537 110.78980 + A3 108.77733 108.57573 107.93074 107.05546 106.06924 + A4 111.52278 111.80987 111.90980 111.84757 111.69397 + A5 104.66289 104.96056 105.12646 105.23766 105.31048 + A6 109.15860 109.62552 110.10428 110.58578 111.03838 + A7 112.00874 112.00237 112.05271 112.14140 112.26438 + A8 109.18506 109.12498 109.10718 109.11343 109.15170 + A9 110.79217 110.72312 110.71520 110.76170 110.85745 + D1 -97.67236 -89.67220 -81.67219 -73.67220 -65.67222 + D2 144.43299 151.55165 158.82233 166.20635 173.69815 + D3 21.99849 29.91913 36.83725 43.25239 49.47340 + D4 -95.89617 -88.85702 -82.66823 -76.86905 -71.15622 + D5 -62.32773 -62.32764 -62.32763 -62.32764 -62.32766 + D6 174.57676 174.71163 174.70029 174.57653 174.34300 + D7 52.82762 53.64243 54.20659 54.61272 54.89763 + D8 -70.26789 -69.31830 -68.76549 -68.48312 -68.43171 + 1966 1967 1968 1969 1970 + Eigenvalues -- -167.20386-167.20239-167.20043-167.19806-167.19544 + R1 1.40960 1.41397 1.41957 1.42626 1.43378 + R2 1.01386 1.01480 1.01561 1.01617 1.01638 + R3 1.02243 1.02333 1.02368 1.02332 1.02221 + R4 1.42299 1.42192 1.42074 1.41948 1.41815 + R5 1.01439 1.01454 1.01471 1.01494 1.01525 + R6 1.01898 1.01921 1.01934 1.01933 1.01918 + R7 1.00944 1.00929 1.00904 1.00872 1.00832 + A1 106.26868 105.65665 105.15538 104.84392 104.80130 + A2 110.28436 109.80556 109.36809 108.99596 108.70294 + A3 105.04907 104.09920 103.29958 102.75634 102.57722 + A4 111.46013 111.18709 110.89121 110.58370 110.26181 + A5 105.38696 105.46107 105.53974 105.60899 105.65311 + A6 111.41984 111.71119 111.88096 111.88987 111.69908 + A7 112.41357 112.58533 112.77187 112.96861 113.16210 + A8 109.21152 109.29364 109.39625 109.51705 109.64985 + A9 110.99679 111.17954 111.40558 111.67579 111.98109 + D1 -57.67233 -49.67235 -41.67237 -33.67233 -25.67235 + D2 -178.68150-170.92778-163.01637-154.89845-146.51875 + D3 55.66969 62.03269 68.68308 75.76781 83.42895 + D4 -65.33947 -59.22275 -52.66092 -45.45830 -37.41745 + D5 -62.32774 -62.32775 -62.32777 -62.32774 -62.32775 + D6 174.01823 173.60260 173.10065 172.51373 171.86582 + D7 55.08966 55.19360 55.20850 55.10105 54.82999 + D8 -68.56438 -68.87605 -69.36309 -70.05748 -70.97643 + 1971 1972 1973 1974 1975 + Eigenvalues -- -167.19282-167.19050-167.18877-167.18786-167.18778 + R1 1.44135 1.44821 1.45299 1.45413 1.45221 + R2 1.01629 1.01593 1.01548 1.01534 1.01550 + R3 1.02053 1.01835 1.01609 1.01408 1.01263 + R4 1.41663 1.41519 1.41390 1.41272 1.41170 + R5 1.01569 1.01634 1.01723 1.01829 1.01923 + R6 1.01892 1.01856 1.01819 1.01790 1.01776 + R7 1.00787 1.00740 1.00698 1.00665 1.00646 + A1 105.06694 105.64722 106.47476 107.49067 108.42778 + A2 108.45768 108.31504 108.23823 108.22765 108.18728 + A3 102.81285 103.59834 104.84865 106.29650 107.63320 + A4 109.90804 109.44454 108.88989 108.30225 107.82772 + A5 105.69422 105.70266 105.71970 105.82692 106.02669 + A6 111.35410 110.72196 109.90187 109.15350 108.55265 + A7 113.32787 113.43317 113.45300 113.38834 113.25115 + A8 109.78981 109.91816 110.01629 110.06431 110.04576 + A9 112.29239 112.57895 112.78704 112.86251 112.78936 + D1 -17.67236 -9.67233 -1.67233 6.32765 14.32763 + D2 -137.93926-128.94931-119.71156-110.60632-101.78389 + D3 91.71603 100.80915 110.58857 120.75432 130.78628 + D4 -28.55087 -18.46784 -7.45067 3.82035 14.67476 + D5 -62.32774 -62.32774 -62.32773 -62.32775 -62.32775 + D6 171.21644 170.64831 170.27269 170.18258 170.40437 + D7 54.44769 53.80296 53.03971 52.44250 52.11871 + D8 -72.00813 -73.22098 -74.35987 -75.04717 -75.14917 + 1976 1977 1978 1979 1980 + Eigenvalues -- -167.18843-167.18959-167.19106-167.18931-167.18770 + R1 1.44767 1.44169 1.43508 1.43283 1.43947 + R2 1.01616 1.01698 1.01775 1.01820 1.01737 + R3 1.01151 1.01082 1.01026 1.00966 1.01023 + R4 1.41135 1.41154 1.41198 1.41747 1.41675 + R5 1.02037 1.02101 1.02154 1.02226 1.02189 + R6 1.01771 1.01779 1.01775 1.01879 1.01879 + R7 1.00644 1.00664 1.00693 1.00752 1.00715 + A1 109.28575 109.93915 110.52237 110.79086 110.28972 + A2 108.17694 108.12546 108.16379 108.30215 108.25856 + A3 108.71899 109.44983 109.93846 110.17712 109.63497 + A4 107.39761 107.20382 107.16749 106.90374 106.95731 + A5 106.30015 106.66631 107.11705 106.82605 106.36994 + A6 108.11415 107.89562 107.85894 107.41410 107.45260 + A7 113.06490 112.82996 112.66300 112.07522 112.27833 + A8 109.93309 109.71631 109.49544 109.16694 109.44739 + A9 112.56234 112.18115 111.81093 111.54930 112.00630 + D1 22.32766 30.32762 38.32771 38.32777 30.32764 + D2 -93.20894 -85.04322 -77.20279 -76.42362 -84.27765 + D3 140.54099 149.76412 158.72722 159.27111 150.27617 + D4 25.00439 34.39328 43.19671 44.51972 35.67088 + D5 -62.32773 -62.32775 -62.32764 -54.32762 -54.32775 + D6 170.94403 171.79838 172.57650-178.42395-179.36375 + D7 52.00036 52.22143 52.70799 60.02729 59.54645 + D8 -74.72788 -73.65244 -72.38787 -64.06904 -65.48955 + 1981 1982 1983 1984 1985 + Eigenvalues -- -167.18640-167.18565-167.18565-167.18654-167.18829 + R1 1.44563 1.45044 1.45278 1.45178 1.44746 + R2 1.01645 1.01572 1.01536 1.01542 1.01578 + R3 1.01097 1.01203 1.01356 1.01560 1.01796 + R4 1.41663 1.41706 1.41795 1.41915 1.42051 + R5 1.02118 1.02021 1.01909 1.01800 1.01709 + R6 1.01870 1.01863 1.01866 1.01883 1.01910 + R7 1.00693 1.00690 1.00705 1.00736 1.00776 + A1 109.70583 108.94950 108.03653 107.06463 106.18520 + A2 108.22871 108.21419 108.21412 108.23936 108.31543 + A3 108.84561 107.73611 106.36776 104.92438 103.68269 + A4 107.18378 107.55613 108.04671 108.59258 109.10944 + A5 105.96161 105.63552 105.41862 105.30626 105.26750 + A6 107.64645 108.04916 108.65795 109.40835 110.17811 + A7 112.48512 112.67478 112.81835 112.88929 112.86901 + A8 109.69416 109.88102 109.98815 110.01605 109.98301 + A9 112.42080 112.72873 112.87925 112.86230 112.70473 + D1 22.32780 14.32779 6.32777 -1.67232 -9.67234 + D2 -92.41085-100.88631-109.70548-118.77303-127.90040 + D3 140.96097 131.20359 121.10850 110.95993 101.15341 + D4 26.22232 15.98949 5.07525 -6.14079 -17.07466 + D5 -54.32779 -54.32778 -54.32778 -54.32778 -54.32774 + D6 179.75710 179.06306 178.66792 178.61321 178.86532 + D7 59.27716 59.27611 59.57304 60.11676 60.77416 + D8 -66.63795 -67.33305 -67.43126 -66.94224 -66.03277 + 1986 1987 1988 1989 1990 + Eigenvalues -- -167.19069-167.19344-167.19619-167.19869-167.20075 + R1 1.44080 1.43312 1.42545 1.41868 1.41300 + R2 1.01619 1.01642 1.01633 1.01587 1.01503 + R3 1.02029 1.02222 1.02359 1.02412 1.02389 + R4 1.42189 1.42313 1.42423 1.42525 1.42636 + R5 1.01639 1.01591 1.01555 1.01532 1.01512 + R6 1.01940 1.01965 1.01981 1.01983 1.01970 + R7 1.00822 1.00865 1.00905 1.00936 1.00961 + A1 105.53809 105.17735 105.11521 105.35228 105.82304 + A2 108.46169 108.68747 108.97908 109.35985 109.81874 + A3 102.87200 102.57389 102.70071 103.25368 104.09245 + A4 109.54165 109.88703 110.21436 110.48469 110.78587 + A5 105.25570 105.24368 105.23515 105.15978 105.10165 + A6 110.82361 111.25938 111.51637 111.49583 111.33572 + A7 112.76236 112.60061 112.41367 112.22845 112.05271 + A8 109.90922 109.81581 109.70496 109.59132 109.47615 + A9 112.45486 112.17494 111.89167 111.62708 111.40646 + D1 -17.67236 -25.67236 -33.67234 -41.67218 -49.67230 + D2 -136.86869-145.55496-154.02762-162.10250-170.03767 + D3 91.99716 83.58873 75.82261 68.72120 62.11409 + D4 -27.19918 -36.29387 -44.53267 -51.70912 -58.25128 + D5 -54.32775 -54.32776 -54.32774 -54.32761 -54.32769 + D6 179.33686 179.90032-179.50637-178.94346-178.44953 + D7 61.37600 61.82436 62.17046 62.23396 62.25184 + D8 -64.95939 -63.94757 -63.00816 -62.38189 -61.87001 + 1991 1992 1993 1994 1995 + Eigenvalues -- -167.20229-167.20325-167.20364-167.20349-167.20286 + R1 1.40839 1.40505 1.40318 1.40277 1.40430 + R2 1.01406 1.01299 1.01196 1.01103 1.01032 + R3 1.02299 1.02164 1.01989 1.01803 1.01615 + R4 1.42751 1.42855 1.42924 1.42967 1.42964 + R5 1.01496 1.01488 1.01485 1.01490 1.01504 + R6 1.01950 1.01923 1.01891 1.01858 1.01828 + R7 1.00978 1.00989 1.00990 1.00984 1.00970 + A1 106.42535 107.08398 107.70767 108.24677 108.60440 + A2 110.34467 110.89832 111.43041 111.89166 112.17217 + A3 105.10592 106.18710 107.25519 108.21220 108.94372 + A4 111.08358 111.33293 111.51265 111.59160 111.53113 + A5 105.05036 104.99565 104.92237 104.82909 104.67933 + A6 111.05002 110.66538 110.21424 109.72884 109.23169 + A7 111.89285 111.74866 111.64661 111.56582 111.51595 + A8 109.35337 109.23756 109.13672 109.05654 109.00288 + A9 111.19589 111.01369 110.87665 110.76856 110.70086 + D1 -57.67218 -65.67226 -73.67235 -81.67233 -89.67233 + D2 -177.82411 174.53655 167.02574 159.62065 152.33234 + D3 55.84842 49.76544 43.70388 37.48024 30.79675 + D4 -64.30351 -70.02575 -75.59803 -81.22678 -87.19857 + D5 -54.32758 -54.32762 -54.32772 -54.32773 -54.32773 + D6 -177.97930-177.56587-177.25232-177.00595-176.85050 + D7 62.19680 62.04364 61.78227 61.41573 60.89621 + D8 -61.45493 -61.19461 -61.14233 -61.26250 -61.62656 + 1996 1997 1998 1999 2000 + Eigenvalues -- -167.20185-167.20062-167.19946-167.19866-167.19833 + R1 1.40842 1.41599 1.42691 1.43788 1.44598 + R2 1.01001 1.01034 1.01148 1.01301 1.01431 + R3 1.01449 1.01334 1.01315 1.01400 1.01528 + R4 1.42897 1.42757 1.42564 1.42384 1.42254 + R5 1.01526 1.01552 1.01578 1.01609 1.01655 + R6 1.01802 1.01783 1.01775 1.01783 1.01800 + R7 1.00945 1.00908 1.00864 1.00828 1.00809 + A1 108.64861 108.23118 107.36076 106.45090 105.78829 + A2 112.08037 111.35241 109.79359 107.80294 105.98972 + A3 109.24500 108.83309 107.57119 106.01669 104.82319 + A4 111.28411 110.78464 109.95318 108.85323 107.67975 + A5 104.41920 103.99955 103.46259 103.01476 102.74466 + A6 108.76084 108.36507 108.09280 108.00615 108.07164 + A7 111.50790 111.54633 111.61109 111.64308 111.60030 + A8 108.99259 109.04073 109.14098 109.22086 109.21707 + A9 110.69792 110.78445 110.96418 111.16706 111.30744 + D1 -97.67233-105.67233-113.67236-121.67234-129.67237 + D2 145.16296 138.09933 131.07355 123.85987 116.37993 + D3 23.14537 13.91119 2.98630 -8.28248 -18.72011 + D4 -94.01933-102.31715-112.26779-122.75027-132.66781 + D5 -54.32773 -54.32773 -54.32775 -54.32772 -54.32773 + D6 -176.83442-177.00218-177.34246-177.67768-177.82455 + D7 60.16385 59.16575 57.95469 56.84701 56.01083 + D8 -62.34284 -63.50870 -65.06003 -66.50294 -67.48599 + 2001 2002 2003 2004 2005 + Eigenvalues -- -167.19836-167.19858-167.19884-167.19904-167.19913 + R1 1.45051 1.45339 1.45447 1.45442 1.45378 + R2 1.01512 1.01574 1.01601 1.01610 1.01608 + R3 1.01648 1.01711 1.01726 1.01732 1.01699 + R4 1.42177 1.42133 1.42100 1.42083 1.42096 + R5 1.01709 1.01762 1.01819 1.01866 1.01903 + R6 1.01815 1.01826 1.01824 1.01810 1.01792 + R7 1.00806 1.00807 1.00813 1.00822 1.00838 + A1 105.41322 105.20223 105.08320 105.00639 105.05420 + A2 104.72920 103.86177 103.52825 103.53989 103.78748 + A3 104.27295 104.09714 104.21842 104.51185 104.81945 + A4 106.63740 105.78548 105.14753 104.76656 104.55988 + A5 102.61604 102.52867 102.44671 102.35400 102.31574 + A6 108.20643 108.25652 108.32694 108.39918 108.46282 + A7 111.49647 111.35769 111.24132 111.14424 111.05101 + A8 109.15278 109.04114 108.95002 108.89226 108.81875 + A9 111.38425 111.43995 111.51790 111.62416 111.72261 + D1 -137.67218-145.67211-153.67235-161.67235-169.67236 + D2 108.68435 100.98010 93.16464 85.25579 77.27293 + D3 -27.98369 -36.58377 -44.61675 -52.31865 -59.87324 + D4 -141.62715-149.93157-157.77976-165.39051-172.92795 + D5 -54.32764 -54.32764 -54.32772 -54.32773 -54.32775 + D6 -177.80643-177.70554-177.66318-177.69286-177.70465 + D7 55.44320 54.97961 54.63123 54.38712 54.27789 + D8 -68.03560 -68.39829 -68.70424 -68.97801 -69.09901 + 2006 2007 2008 2009 2010 + Eigenvalues -- -167.19910-167.19894-167.19869-167.19838-167.19805 + R1 1.45260 1.45102 1.44875 1.44608 1.44253 + R2 1.01578 1.01535 1.01466 1.01379 1.01279 + R3 1.01656 1.01595 1.01530 1.01459 1.01377 + R4 1.42131 1.42187 1.42270 1.42368 1.42487 + R5 1.01923 1.01918 1.01894 1.01846 1.01779 + R6 1.01770 1.01749 1.01727 1.01710 1.01695 + R7 1.00858 1.00883 1.00911 1.00941 1.00971 + A1 105.12062 105.36374 105.73380 106.30558 107.06196 + A2 104.17337 104.71007 105.26219 105.82081 106.34550 + A3 105.14218 105.47520 105.82237 106.18457 106.56636 + A4 104.57019 104.72083 105.01723 105.39263 105.85080 + A5 102.32252 102.43877 102.69050 103.09484 103.66833 + A6 108.49748 108.57021 108.60025 108.67457 108.76784 + A7 110.98340 110.92694 110.88748 110.86593 110.86333 + A8 108.75663 108.68422 108.60730 108.52118 108.42423 + A9 111.81206 111.86501 111.86533 111.82171 111.72006 + D1 -177.67239 174.32760 166.32766 158.32767 150.32767 + D2 69.22898 61.05278 52.81685 44.43581 35.91868 + D3 -67.34905 -74.68137 -81.92611 -89.04478 -96.04243 + D4 179.55231 172.04381 164.56308 157.06336 149.54858 + D5 -54.32777 -54.32778 -54.32775 -54.32774 -54.32775 + D6 -177.73008-177.71007-177.63235-177.50542-177.31142 + D7 54.30343 54.52917 54.95756 55.61632 56.52179 + D8 -69.09888 -68.85313 -68.34704 -67.56136 -66.46189 + 2011 2012 2013 2014 2015 + Eigenvalues -- -167.19778-167.19761-167.19756-167.19761-167.19768 + R1 1.43815 1.43284 1.42673 1.42070 1.41446 + R2 1.01182 1.01104 1.01053 1.01047 1.01075 + R3 1.01296 1.01204 1.01111 1.01018 1.00923 + R4 1.42599 1.42726 1.42812 1.42890 1.42937 + R5 1.01707 1.01637 1.01583 1.01567 1.01572 + R6 1.01685 1.01679 1.01672 1.01672 1.01667 + R7 1.00999 1.01024 1.01041 1.01051 1.01057 + A1 107.98799 109.01384 110.07588 111.07281 112.00562 + A2 106.86633 107.33631 107.84985 108.27502 108.79471 + A3 106.97170 107.40499 107.91475 108.45456 109.13777 + A4 106.36034 106.91382 107.47659 107.98149 108.44941 + A5 104.40068 105.24326 106.15092 106.97352 107.73680 + A6 108.93523 109.10204 109.32115 109.43625 109.51181 + A7 110.88608 110.91320 110.97160 111.02122 111.07311 + A8 108.33859 108.24429 108.17343 108.11042 108.06841 + A9 111.58871 111.39479 111.20991 110.99739 110.79961 + D1 142.32764 134.32767 126.32764 118.32766 110.32763 + D2 27.20599 18.39051 9.43582 0.62754 -8.12132 + D3 -102.89239-109.63144-116.17202-122.69225-128.93811 + D4 141.98596 134.43141 126.93616 119.60764 112.61294 + D5 -54.32780 -54.32777 -54.32781 -54.32778 -54.32780 + D6 -177.10485-176.81782-176.57803-176.30378-176.06341 + D7 57.68020 59.00868 60.47046 61.77585 62.99052 + D8 -65.09685 -63.48138 -61.77976 -60.20015 -58.74509 + 2016 2017 2018 2019 2020 + Eigenvalues -- -167.19769-167.19752-167.19711-167.19641-167.19542 + R1 1.41003 1.40678 1.40577 1.40685 1.40967 + R2 1.01140 1.01227 1.01338 1.01470 1.01609 + R3 1.00845 1.00767 1.00723 1.00703 1.00726 + R4 1.42920 1.42881 1.42766 1.42625 1.42422 + R5 1.01626 1.01704 1.01803 1.01916 1.02035 + R6 1.01670 1.01676 1.01689 1.01715 1.01753 + R7 1.01052 1.01043 1.01023 1.00994 1.00954 + A1 112.66431 113.16158 113.31940 113.25006 112.84026 + A2 109.12967 109.43988 109.57814 109.50402 109.32831 + A3 109.75852 110.41452 110.89462 111.19251 111.21866 + A4 108.71280 108.84335 108.73935 108.49390 108.06160 + A5 108.24152 108.58589 108.70057 108.65517 108.42038 + A6 109.42766 109.24665 108.96934 108.64255 108.36369 + A7 111.14418 111.20785 111.29195 111.37787 111.49718 + A8 108.05377 108.05079 108.07593 108.13431 108.23555 + A9 110.63155 110.48284 110.38520 110.34576 110.38109 + D1 102.32765 94.32765 86.32766 78.32763 70.32763 + D2 -16.44945 -24.50313 -32.17650 -39.62130 -46.92295 + D3 -135.49105-142.07768-149.23401-156.95128-165.34575 + D4 105.73185 99.09153 92.26183 85.09979 77.40367 + D5 -54.32777 -54.32776 -54.32775 -54.32778 -54.32776 + D6 -175.88973-175.74304-175.69061-175.73345-175.91903 + D7 63.70113 64.08811 64.00699 63.62917 62.95939 + D8 -57.86083 -57.32718 -57.35587 -57.77650 -58.63188 + 2021 2022 2023 2024 2025 + Eigenvalues -- -167.19416-167.19267-167.19102-167.18931-167.18734 + R1 1.41478 1.42027 1.42648 1.43294 1.43116 + R2 1.01747 1.01835 1.01861 1.01822 1.01863 + R3 1.00781 1.00845 1.00909 1.00969 1.00912 + R4 1.42225 1.42026 1.41861 1.41736 1.42347 + R5 1.02131 1.02202 1.02234 1.02232 1.02276 + R6 1.01797 1.01841 1.01870 1.01885 1.01919 + R7 1.00906 1.00852 1.00799 1.00751 1.00809 + A1 112.29126 111.72301 111.22850 110.75850 110.99863 + A2 108.89428 108.62063 108.38891 108.27529 108.49644 + A3 111.01485 110.77664 110.50224 110.14363 110.43591 + A4 107.61936 107.21285 106.96379 106.85885 106.75784 + A5 108.08345 107.69334 107.25855 106.82444 106.58319 + A6 107.98253 107.73966 107.52678 107.43713 106.92949 + A7 111.60742 111.74385 111.89265 112.07081 111.58905 + A8 108.40690 108.62178 108.87879 109.15598 108.90361 + A9 110.52324 110.76812 111.12194 111.54142 111.23218 + D1 62.32765 54.32766 46.32766 38.32766 38.32778 + D2 -54.06097 -61.37151 -68.78899 -76.42816 -75.68734 + D3 -174.30814 176.81925 168.00227 159.19274 159.84615 + D4 69.30324 61.12008 52.88563 44.43692 45.83104 + D5 -54.32774 -54.32773 -54.32773 -54.32773 -46.32761 + D6 -176.28110-176.82299-177.54791-178.40295-169.50158 + D7 62.12700 61.34067 60.60895 60.01464 67.45218 + D8 -59.82636 -61.15459 -62.61123 -64.06058 -55.72178 + 2026 2027 2028 2029 2030 + Eigenvalues -- -167.18922-167.19102-167.19263-167.19399-167.19506 + R1 1.42457 1.41864 1.41329 1.40894 1.40609 + R2 1.01901 1.01868 1.01775 1.01637 1.01484 + R3 1.00861 1.00799 1.00744 1.00697 1.00677 + R4 1.42460 1.42632 1.42831 1.43055 1.43265 + R5 1.02273 1.02230 1.02155 1.02051 1.01939 + R6 1.01899 1.01861 1.01811 1.01764 1.01724 + R7 1.00855 1.00910 1.00964 1.01015 1.01058 + A1 111.38257 111.89531 112.43982 112.95416 113.32228 + A2 108.66772 108.88262 109.17636 109.46993 109.69386 + A3 110.81150 111.12489 111.34145 111.47180 111.40929 + A4 106.81076 106.99316 107.32175 107.70727 108.05734 + A5 107.06880 107.52350 107.93704 108.25905 108.44961 + A6 107.07354 107.28186 107.57793 107.86870 108.19877 + A7 111.43131 111.24871 111.08175 110.89285 110.72267 + A8 108.66815 108.43403 108.25935 108.11616 108.03998 + A9 110.83877 110.52106 110.30466 110.16748 110.14660 + D1 46.32784 54.32764 62.32780 70.32762 78.32765 + D2 -68.10353 -60.64877 -53.36013 -46.06457 -38.74119 + D3 168.67388 177.55606-173.58217-164.82723-156.46638 + D4 54.24251 62.57965 70.72991 78.78058 86.46478 + D5 -46.32762 -46.32779 -46.32764 -46.32774 -46.32774 + D6 -168.73979-168.06848-167.58027-167.20240-167.02501 + D7 68.10054 68.81063 69.59810 70.31958 70.90309 + D8 -54.31163 -52.93007 -51.65452 -50.55508 -49.79418 + 2031 2032 2033 2034 2035 + Eigenvalues -- -167.19581-167.19627-167.19647-167.19650-167.19646 + R1 1.40509 1.40660 1.41023 1.41510 1.42093 + R2 1.01342 1.01238 1.01141 1.01074 1.01040 + R3 1.00696 1.00764 1.00835 1.00920 1.01011 + R4 1.43427 1.43536 1.43584 1.43581 1.43529 + R5 1.01816 1.01722 1.01647 1.01604 1.01596 + R6 1.01697 1.01687 1.01677 1.01678 1.01682 + R7 1.01088 1.01109 1.01120 1.01121 1.01112 + A1 113.45138 113.21375 112.70317 111.98825 111.09645 + A2 109.75669 109.56352 109.18210 108.77022 108.31417 + A3 111.13306 110.52255 109.86883 109.18466 108.53667 + A4 108.31303 108.34135 108.17876 107.88081 107.46052 + A5 108.48934 108.36937 107.96587 107.38417 106.63783 + A6 108.52657 108.72566 108.87822 108.93577 108.88607 + A7 110.57485 110.42296 110.31132 110.20906 110.12898 + A8 108.02555 108.03296 108.06504 108.12281 108.20157 + A9 110.22157 110.33605 110.51054 110.72860 110.98195 + D1 86.32780 94.32763 102.32767 110.32766 118.32766 + D2 -31.29085 -23.47736 -15.34958 -6.95007 1.70300 + D3 -148.68551-141.80720-135.28652-128.90689-122.55324 + D4 93.69584 100.38781 107.03622 113.81538 120.82210 + D5 -46.32763 -46.32776 -46.32774 -46.32776 -46.32776 + D6 -167.01872-167.07251-167.23913-167.48079-167.79241 + D7 71.26719 71.24944 70.76285 69.94124 68.81247 + D8 -49.42390 -49.49530 -50.14854 -51.21178 -52.65218 + 2036 2037 2038 2039 2040 + Eigenvalues -- -167.19643-167.19650-167.19666-167.19691-167.19719 + R1 1.42709 1.43298 1.43816 1.44244 1.44583 + R2 1.01044 1.01088 1.01163 1.01259 1.01358 + R3 1.01104 1.01198 1.01293 1.01385 1.01477 + R4 1.43436 1.43315 1.43178 1.43036 1.42901 + R5 1.01623 1.01678 1.01751 1.01827 1.01895 + R6 1.01688 1.01696 1.01707 1.01723 1.01743 + R7 1.01094 1.01068 1.01037 1.01003 1.00968 + A1 110.08402 109.02876 108.00165 107.08394 106.31428 + A2 107.84274 107.36895 106.87673 106.36910 105.84059 + A3 107.95164 107.42584 106.94798 106.50102 106.06421 + A4 106.95963 106.42457 105.90220 105.41493 104.98455 + A5 105.77402 104.87797 104.03331 103.30787 102.73571 + A6 108.74916 108.57128 108.40054 108.26933 108.18366 + A7 110.06824 110.02404 109.99829 109.99291 110.00937 + A8 108.29785 108.40578 108.51889 108.63159 108.73849 + A9 111.25801 111.52594 111.75800 111.93470 112.04316 + D1 126.32767 134.32768 142.32768 150.32765 158.32765 + D2 10.52102 19.37528 28.15269 36.78859 45.26779 + D3 -116.12735-109.58166-102.90803 -96.09604 -89.16808 + D4 128.06600 135.46594 142.91698 150.36490 157.77206 + D5 -46.32776 -46.32775 -46.32775 -46.32781 -46.32779 + D6 -168.15530-168.52672-168.86985-169.15831-169.37320 + D7 67.47851 66.09452 64.80295 63.69972 62.82740 + D8 -54.34903 -56.10445 -57.73915 -59.13078 -60.21802 + 2041 2042 2043 2044 2045 + Eigenvalues -- -167.19744-167.19762-167.19769-167.19762-167.19741 + R1 1.44853 1.45038 1.45224 1.45344 1.45418 + R2 1.01448 1.01519 1.01569 1.01598 1.01610 + R3 1.01558 1.01643 1.01701 1.01754 1.01793 + R4 1.42782 1.42691 1.42632 1.42601 1.42595 + R5 1.01943 1.01975 1.01976 1.01958 1.01920 + R6 1.01768 1.01796 1.01824 1.01853 1.01876 + R7 1.00935 1.00906 1.00882 1.00865 1.00853 + A1 105.76184 105.32987 105.14724 105.00353 104.95892 + A2 105.28674 104.77229 104.19475 103.80122 103.54302 + A3 105.65343 105.23576 104.85695 104.44212 104.02996 + A4 104.60593 104.37556 104.17891 104.18714 104.37189 + A5 102.35413 102.07437 101.97094 101.95002 101.98466 + A6 108.14819 108.11397 108.09114 108.04890 107.99633 + A7 110.04575 110.10289 110.17095 110.26331 110.38001 + A8 108.83201 108.90508 108.96414 108.99875 109.03558 + A9 112.09114 112.03971 111.97532 111.81537 111.65798 + D1 166.32766 174.32765-177.67232-169.67237-161.67233 + D2 53.58555 61.80521 69.93360 77.98413 85.96696 + D3 -82.09306 -74.93484 -67.64465 -60.29934 -52.86017 + D4 165.16482 172.54272 179.96127-172.64283-165.22088 + D5 -46.32777 -46.32776 -46.32774 -46.32777 -46.32773 + D6 -169.51774-169.53890-169.54193-169.42536-169.32921 + D7 62.21969 61.79441 61.58653 61.55098 61.64847 + D8 -60.97028 -61.41673 -61.62766 -61.54660 -61.35302 + 2046 2047 2048 2049 2050 + Eigenvalues -- -167.19707-167.19665-167.19626-167.19611-167.19641 + R1 1.45439 1.45338 1.45103 1.44578 1.43679 + R2 1.01607 1.01585 1.01532 1.01438 1.01286 + R3 1.01793 1.01762 1.01675 1.01547 1.01404 + R4 1.42619 1.42652 1.42728 1.42818 1.42972 + R5 1.01874 1.01816 1.01756 1.01702 1.01653 + R6 1.01889 1.01892 1.01880 1.01866 1.01842 + R7 1.00847 1.00845 1.00849 1.00859 1.00882 + A1 104.96617 105.04860 105.25486 105.69024 106.52529 + A2 103.57063 103.95931 104.85078 106.27333 108.33057 + A3 103.67583 103.47906 103.66385 104.40642 105.97891 + A4 104.78655 105.45024 106.36597 107.48742 108.75554 + A5 102.04752 102.12082 102.21893 102.38682 102.75736 + A6 107.92557 107.83559 107.74340 107.62593 107.55209 + A7 110.51828 110.68455 110.85866 111.00979 111.10539 + A8 109.06469 109.09363 109.12211 109.09730 109.03059 + A9 111.48266 111.33459 111.19947 111.04739 110.86830 + D1 -153.67238-145.67234-137.67239-129.67238-121.67233 + D2 93.88070 101.72280 109.46132 117.10940 124.53511 + D3 -45.23402 -37.27870 -28.66870 -19.11080 -8.04468 + D4 -157.68094-149.88356-141.53500-132.32902-121.83724 + D5 -46.32775 -46.32772 -46.32773 -46.32773 -46.32781 + D6 -169.21963-169.16234-169.12633-169.01784-168.81039 + D7 61.86849 62.20058 62.67238 63.31066 64.28169 + D8 -61.02339 -60.63403 -60.12621 -59.37945 -58.20090 + 2051 2052 2053 2054 2055 + Eigenvalues -- -167.19729-167.19859-167.19993-167.20103-167.20170 + R1 1.42477 1.41364 1.40615 1.40247 1.40129 + R2 1.01112 1.00998 1.00966 1.01009 1.01090 + R3 1.01323 1.01361 1.01485 1.01666 1.01861 + R4 1.43168 1.43355 1.43484 1.43540 1.43532 + R5 1.01618 1.01585 1.01555 1.01533 1.01518 + R6 1.01830 1.01828 1.01839 1.01858 1.01885 + R7 1.00921 1.00963 1.00998 1.01019 1.01030 + A1 107.63064 108.57760 108.97048 108.86969 108.47089 + A2 110.46978 111.94296 112.56572 112.50604 112.12260 + A3 107.92833 109.28302 109.67351 109.29767 108.47929 + A4 109.89324 110.70150 111.16354 111.35637 111.38096 + A5 103.29971 103.88267 104.27958 104.51227 104.62511 + A6 107.60146 107.88330 108.28936 108.75124 109.23210 + A7 111.10519 111.05455 111.01453 111.00590 111.03696 + A8 108.91705 108.84504 108.85821 108.93452 109.05051 + A9 110.66534 110.55621 110.53616 110.60468 110.72538 + D1 -113.67232-105.67219 -97.67218 -89.67219 -81.67217 + D2 131.74634 138.76177 145.85485 153.08580 160.43940 + D3 3.93445 15.05846 24.22244 31.63670 38.09810 + D4 -110.64689-100.50758 -92.25053 -85.60531 -79.79033 + D5 -46.32781 -46.32764 -46.32767 -46.32766 -46.32763 + D6 -168.47918-168.26172-168.21979-168.35068-168.59964 + D7 65.47778 66.71732 67.65875 68.31051 68.74503 + D8 -56.67359 -55.21676 -54.23337 -53.71251 -53.52697 + 2056 2057 2058 2059 2060 + Eigenvalues -- -167.20186-167.20144-167.20041-167.19878-167.19659 + R1 1.40196 1.40408 1.40757 1.41230 1.41824 + R2 1.01193 1.01303 1.01413 1.01512 1.01587 + R3 1.02049 1.02216 1.02344 1.02419 1.02427 + R4 1.43477 1.43396 1.43303 1.43211 1.43122 + R5 1.01515 1.01519 1.01531 1.01547 1.01568 + R6 1.01913 1.01940 1.01963 1.01980 1.01988 + R7 1.01032 1.01027 1.01016 1.01000 1.00977 + A1 107.89831 107.25355 106.60676 106.04180 105.63590 + A2 111.57274 110.98598 110.39750 109.85932 109.38815 + A3 107.45756 106.34339 105.22193 104.19332 103.34446 + A4 111.27829 111.07697 110.80504 110.50531 110.20735 + A5 104.68500 104.71908 104.75591 104.79239 104.82776 + A6 109.70523 110.14897 110.52070 110.79360 110.93046 + A7 111.10334 111.19926 111.32090 111.46440 111.62832 + A8 109.18741 109.33523 109.48719 109.62996 109.75579 + A9 110.87906 111.05700 111.25243 111.45753 111.67164 + D1 -73.67223 -65.67233 -57.67236 -49.67234 -41.67236 + D2 167.89489 175.45060-176.87274-169.06347-161.09305 + D3 44.14768 50.09499 56.10703 62.35917 68.97280 + D4 -74.28519 -68.78208 -63.09335 -57.03196 -50.44788 + D5 -46.32764 -46.32773 -46.32776 -46.32775 -46.32776 + D6 -168.92889-169.31858-169.75438-170.21557-170.69556 + D7 69.04195 69.23254 69.33977 69.36840 69.31398 + D8 -53.55930 -53.75830 -54.08685 -54.51943 -55.05382 + 2061 2062 2063 2064 2065 + Eigenvalues -- -167.19394-167.19105-167.18819-167.18571-167.18395 + R1 1.42524 1.43282 1.44049 1.44722 1.45122 + R2 1.01626 1.01634 1.01604 1.01559 1.01543 + R3 1.02359 1.02221 1.02014 1.01766 1.01518 + R4 1.43038 1.42937 1.42837 1.42725 1.42594 + R5 1.01593 1.01627 1.01677 1.01754 1.01846 + R6 1.01986 1.01974 1.01953 1.01923 1.01914 + R7 1.00948 1.00912 1.00873 1.00830 1.00795 + A1 105.47003 105.59588 106.02997 106.73586 107.62049 + A2 109.00565 108.67398 108.45087 108.32127 108.22445 + A3 102.78061 102.55760 102.86059 103.73244 104.96519 + A4 109.92642 109.67616 109.36585 108.93309 108.46137 + A5 104.85163 104.88355 104.88732 104.87735 104.91770 + A6 110.89395 110.72110 110.25903 109.52882 108.73624 + A7 111.80348 111.97936 112.13236 112.24691 112.24907 + A8 109.85539 109.92806 109.96630 109.98176 109.91354 + A9 111.89357 112.11813 112.34007 112.55491 112.61266 + D1 -33.67233 -25.67237 -17.67235 -9.67233 -1.67233 + D2 -152.92043-144.60883-135.91582-126.85212-117.73734 + D3 76.08857 83.75514 92.20410 101.47053 111.27151 + D4 -43.15953 -35.18132 -26.03937 -15.70926 -4.79350 + D5 -46.32773 -46.32775 -46.32776 -46.32773 -46.32773 + D6 -171.17973-171.65294-172.08424-172.46321-172.48808 + D7 69.15363 68.94439 68.50796 67.85628 67.23926 + D8 -55.69838 -56.38080 -57.24852 -58.27921 -58.92109 + 2066 2067 2068 2069 2070 + Eigenvalues -- -167.18311-167.18319-167.18408-167.18554-167.18734 + R1 1.45199 1.44931 1.44415 1.43785 1.43122 + R2 1.01541 1.01600 1.01681 1.01781 1.01872 + R3 1.01316 1.01162 1.01049 1.00972 1.00913 + R4 1.42438 1.42359 1.42280 1.42285 1.42343 + R5 1.01957 1.02062 1.02167 1.02238 1.02273 + R6 1.01895 1.01907 1.01914 1.01924 1.01919 + R7 1.00759 1.00750 1.00748 1.00771 1.00808 + A1 108.53326 109.36637 110.05756 110.56545 110.97927 + A2 108.23323 108.20114 108.30126 108.37648 108.47481 + A3 106.41975 107.78002 108.97550 109.83961 110.39732 + A4 107.93878 107.52092 107.12989 106.87564 106.75740 + A5 105.07184 105.29595 105.67021 106.10077 106.58526 + A6 108.04696 107.45124 107.11001 106.93454 106.95221 + A7 112.26291 112.09134 111.96540 111.77468 111.59202 + A8 109.86910 109.66472 109.45814 109.18251 108.91401 + A9 112.67154 112.41289 112.11660 111.68068 111.24799 + D1 6.32764 14.32764 22.32772 30.32770 38.32780 + D2 -108.78552-100.02648 -91.63926 -83.52446 -75.71400 + D3 121.43596 131.47622 141.36364 150.76563 159.77201 + D4 6.32281 17.12210 27.39666 36.91347 45.73021 + D5 -46.32775 -46.32775 -46.32777 -46.32779 -46.32764 + D6 -172.54152-171.92032-171.29064-170.39563-169.53087 + D7 66.80990 66.57890 66.66428 66.95758 67.46485 + D8 -59.40387 -59.01366 -58.29859 -57.11026 -55.73838 + 2071 2072 2073 2074 2075 + Eigenvalues -- -167.18526-167.18326-167.18160-167.18055-167.18034 + R1 1.43001 1.43690 1.44343 1.44864 1.45141 + R2 1.01904 1.01814 1.01713 1.01623 1.01563 + R3 1.00862 1.00930 1.01014 1.01133 1.01297 + R4 1.42995 1.42964 1.42987 1.43074 1.43204 + R5 1.02277 1.02243 1.02170 1.02067 1.01951 + R6 1.01882 1.01901 1.01902 1.01895 1.01893 + R7 1.00859 1.00832 1.00815 1.00817 1.00837 + A1 111.17799 110.80660 110.33846 109.72168 108.95097 + A2 108.60012 108.52485 108.39507 108.28805 108.22903 + A3 110.80378 110.08656 109.10738 107.82503 106.33790 + A4 106.79253 106.97854 107.28801 107.69791 108.17444 + A5 106.44708 105.91195 105.46010 105.09671 104.84799 + A6 106.37621 106.40152 106.54235 106.90172 107.47643 + A7 111.17572 111.35881 111.49776 111.59579 111.64134 + A8 108.71730 108.94830 109.18941 109.42068 109.61181 + A9 110.78111 111.17108 111.53710 111.83153 111.99896 + D1 38.32779 30.32767 22.32782 14.32781 6.32777 + D2 -75.01012 -82.87843 -90.96751 -99.38566-108.13067 + D3 160.48680 151.31205 141.74562 131.77668 121.55602 + D4 47.14890 38.10595 28.45030 18.06321 7.09758 + D5 -38.32760 -38.32772 -38.32781 -38.32780 -38.32780 + D6 -160.53535-161.30224-162.02756-162.63585-163.02143 + D7 75.05862 74.54488 74.23381 74.17264 74.38572 + D8 -47.14913 -48.42964 -49.46594 -50.13541 -50.30790 + 2076 2077 2078 2079 2080 + Eigenvalues -- -167.18113-167.18288-167.18541-167.18837-167.19141 + R1 1.45084 1.44690 1.44044 1.43276 1.42494 + R2 1.01542 1.01554 1.01585 1.01613 1.01621 + R3 1.01511 1.01760 1.02010 1.02226 1.02388 + R4 1.43350 1.43483 1.43588 1.43664 1.43719 + R5 1.01840 1.01745 1.01673 1.01623 1.01584 + R6 1.01899 1.01914 1.01932 1.01947 1.01959 + R7 1.00870 1.00908 1.00944 1.00977 1.01006 + A1 108.08230 107.22868 106.51701 106.03540 105.80966 + A2 108.23188 108.30769 108.45972 108.69338 108.99155 + A3 104.84097 103.58846 102.78121 102.49968 102.63949 + A4 108.66525 109.10785 109.46241 109.73202 109.98814 + A5 104.70860 104.65193 104.64224 104.64617 104.66554 + A6 108.21275 108.99102 109.67299 110.16250 110.47723 + A7 111.62863 111.56368 111.45735 111.31735 111.15916 + A8 109.75367 109.85507 109.92036 109.94824 109.92951 + A9 112.02909 111.96043 111.84293 111.71062 111.56308 + D1 -1.67232 -9.67233 -17.67237 -25.67232 -33.67235 + D2 -117.12403-126.19461-135.14763-143.85099-152.35683 + D3 111.35923 101.53232 92.34198 83.89930 76.08036 + D4 -4.09249 -14.98995 -25.13328 -34.27937 -42.60412 + D5 -38.32780 -38.32775 -38.32776 -38.32773 -38.32775 + D6 -163.15495-163.09419-162.91453-162.66523-162.35152 + D7 74.83099 75.39624 75.94380 76.37190 76.72207 + D8 -49.99615 -49.37021 -48.64296 -47.96560 -47.30170 + 2081 2082 2083 2084 2085 + Eigenvalues -- -167.19421-167.19654-167.19830-167.19941-167.19989 + R1 1.41788 1.41172 1.40676 1.40310 1.40064 + R2 1.01593 1.01517 1.01415 1.01302 1.01181 + R3 1.02463 1.02458 1.02391 1.02256 1.02087 + R4 1.43772 1.43851 1.43938 1.44013 1.44095 + R5 1.01566 1.01542 1.01525 1.01515 1.01510 + R6 1.01963 1.01955 1.01941 1.01920 1.01897 + R7 1.01030 1.01050 1.01066 1.01074 1.01079 + A1 105.91655 106.27188 106.80580 107.43365 108.09511 + A2 109.38666 109.89092 110.45831 111.07711 111.72862 + A3 103.23511 104.15402 105.25262 106.43915 107.65420 + A4 110.21297 110.49371 110.79432 111.05492 111.28223 + A5 104.61867 104.62117 104.59274 104.57803 104.55588 + A6 110.50895 110.38970 110.12215 109.74988 109.30467 + A7 111.00497 110.84018 110.70353 110.61028 110.53385 + A8 109.85792 109.73804 109.58250 109.40521 109.21865 + A9 111.40739 111.24194 111.06434 110.88104 110.69221 + D1 -41.67231 -49.67218 -57.67236 -65.67234 -73.67235 + D2 -160.47993-168.48152-176.30073 176.01698 168.44284 + D3 68.98235 62.44510 56.28057 50.36256 44.60078 + D4 -49.82527 -56.36423 -62.34780 -67.94812 -73.28403 + D5 -38.32772 -38.32761 -38.32776 -38.32775 -38.32775 + D6 -161.99503-161.58849-161.16571-160.75402-160.34414 + D7 76.81487 76.91290 76.89615 76.80878 76.64786 + D8 -46.85244 -46.34798 -45.94180 -45.61750 -45.36854 + 2086 2087 2088 2089 2090 + Eigenvalues -- -167.19976-167.19907-167.19791-167.19644-167.19495 + R1 1.39963 1.40027 1.40353 1.41024 1.42197 + R2 1.01067 1.00968 1.00910 1.00918 1.01019 + R3 1.01893 1.01686 1.01503 1.01359 1.01260 + R4 1.44149 1.44172 1.44136 1.44025 1.43832 + R5 1.01517 1.01532 1.01559 1.01593 1.01631 + R6 1.01872 1.01848 1.01832 1.01825 1.01828 + R7 1.01078 1.01069 1.01052 1.01023 1.00980 + A1 108.68914 109.15691 109.31793 109.00498 107.92389 + A2 112.35427 112.87929 113.08586 112.73168 111.31844 + A3 108.79024 109.76054 110.29831 110.09936 108.62867 + A4 111.40092 111.41537 111.23993 110.84526 110.14736 + A5 104.51605 104.42681 104.22475 103.84149 103.13219 + A6 108.82216 108.32262 107.81011 107.37676 107.13543 + A7 110.49410 110.48856 110.51691 110.58517 110.68354 + A8 109.03834 108.86913 108.73695 108.66470 108.68417 + A9 110.51552 110.35551 110.22352 110.15941 110.21093 + D1 -81.67236 -89.67235 -97.67232-105.67237-113.67234 + D2 160.97766 153.61134 146.41105 139.30686 132.25739 + D3 38.77678 32.67627 25.62781 16.90044 5.44607 + D4 -78.57320 -84.04004 -90.28882 -98.12034-108.62421 + D5 -38.32775 -38.32775 -38.32775 -38.32774 -38.32773 + D6 -159.98044-159.66868-159.43803-159.35486-159.49225 + D7 76.38131 75.98983 75.36119 74.46449 73.16391 + D8 -45.27137 -45.35110 -45.74910 -46.56263 -48.00061 + 2091 2092 2093 2094 2095 + Eigenvalues -- -167.19392-167.19358-167.19380-167.19431-167.19488 + R1 1.43549 1.44564 1.45127 1.45373 1.45472 + R2 1.01247 1.01429 1.01543 1.01601 1.01620 + R3 1.01388 1.01537 1.01696 1.01814 1.01855 + R4 1.43628 1.43460 1.43334 1.43261 1.43208 + R5 1.01662 1.01715 1.01775 1.01836 1.01894 + R6 1.01844 1.01867 1.01889 1.01905 1.01908 + R7 1.00941 1.00914 1.00899 1.00892 1.00890 + A1 106.62988 105.66285 105.12507 104.92646 104.83117 + A2 109.00905 106.75022 105.11116 104.09712 103.60282 + A3 106.22130 104.25859 103.18023 102.90254 103.06194 + A4 108.93930 107.57584 106.35373 105.36387 104.65112 + A5 102.57334 102.13564 101.92436 101.86458 101.77530 + A6 107.04550 107.13694 107.30805 107.44641 107.52386 + A7 110.65181 110.52116 110.32234 110.07723 109.85742 + A8 108.84174 108.99005 109.09348 109.13440 109.15032 + A9 110.39231 110.61690 110.82152 111.01235 111.21104 + D1 -121.67223-129.67235-137.67226-145.67212-153.67238 + D2 125.12058 117.72968 110.06472 102.27650 94.46318 + D3 -7.38855 -19.09206 -29.15180 -37.90125 -45.93740 + D4 -120.59575-131.69003-141.41482-149.95264-157.80183 + D5 -38.32781 -38.32772 -38.32782 -38.32762 -38.32771 + D6 -159.79934-160.09211-160.28730-160.39424-160.51089 + D7 71.91079 70.84617 70.15295 69.72269 69.35511 + D8 -49.56074 -50.91822 -51.80653 -52.34392 -52.82806 + 2096 2097 2098 2099 2100 + Eigenvalues -- -167.19536-167.19570-167.19587-167.19590-167.19581 + R1 1.45452 1.45379 1.45252 1.45089 1.44862 + R2 1.01621 1.01596 1.01567 1.01512 1.01438 + R3 1.01851 1.01789 1.01755 1.01684 1.01594 + R4 1.43175 1.43180 1.43214 1.43288 1.43384 + R5 1.01942 1.01978 1.01994 1.01984 1.01959 + R6 1.01900 1.01875 1.01853 1.01825 1.01792 + R7 1.00892 1.00903 1.00917 1.00940 1.00969 + A1 104.82101 104.94885 105.04651 105.30839 105.73524 + A2 103.57865 103.76840 104.18130 104.66683 105.24324 + A3 103.46672 103.92429 104.40446 104.85890 105.33096 + A4 104.22278 104.02532 104.01502 104.15984 104.44567 + A5 101.68667 101.59315 101.67233 101.79874 102.05178 + A6 107.60240 107.65264 107.66626 107.69231 107.70537 + A7 109.66443 109.51234 109.36137 109.25172 109.16387 + A8 109.16407 109.13976 109.13347 109.08522 109.02323 + A9 111.42127 111.62277 111.80345 111.92823 111.98249 + D1 -161.67236-169.67236-177.67234 174.32764 166.32764 + D2 86.55005 78.59243 70.55326 62.43342 54.23357 + D3 -53.50871 -60.89684 -68.18357 -75.40081 -82.48107 + D4 -165.28630-172.63206-179.95797 172.70497 165.42487 + D5 -38.32773 -38.32774 -38.32774 -38.32774 -38.32777 + D6 -160.65723-160.79420-160.91753-160.97125-160.94325 + D7 69.10849 68.94163 69.03017 69.23986 69.64543 + D8 -53.22101 -53.52483 -53.55962 -53.40364 -52.97005 + 2101 2102 2103 2104 2105 + Eigenvalues -- -167.19564-167.19545-167.19527-167.19516-167.19513 + R1 1.44600 1.44249 1.43831 1.43308 1.42699 + R2 1.01349 1.01250 1.01158 1.01085 1.01041 + R3 1.01499 1.01403 1.01298 1.01204 1.01095 + R4 1.43514 1.43660 1.43819 1.43963 1.44108 + R5 1.01903 1.01834 1.01752 1.01678 1.01618 + R6 1.01763 1.01738 1.01715 1.01700 1.01684 + R7 1.01004 1.01040 1.01080 1.01115 1.01148 + A1 106.33765 107.10969 108.05926 109.06922 110.18485 + A2 105.78730 106.32156 106.82718 107.32285 107.82841 + A3 105.80217 106.28500 106.79393 107.29448 107.91903 + A4 104.79643 105.20833 105.68427 106.16945 106.73362 + A5 102.47695 103.06318 103.82251 104.67297 105.61641 + A6 107.74784 107.82216 107.96515 108.12530 108.33345 + A7 109.09722 109.05859 109.04214 109.06168 109.10085 + A8 108.93142 108.82590 108.70004 108.57988 108.45163 + A9 111.95212 111.84247 111.64492 111.39430 111.08012 + D1 158.32768 150.32768 142.32768 134.32766 126.32769 + D2 45.90987 37.45561 28.81156 20.07575 11.17183 + D3 -89.47623 -96.35262-103.08312-109.74016-116.11894 + D4 158.10597 150.77531 143.40075 136.00793 128.72520 + D5 -38.32774 -38.32774 -38.32774 -38.32778 -38.32775 + D6 -160.80595-160.58107-160.25082-159.88282-159.44571 + D7 70.28473 71.14953 72.27703 73.53692 74.98543 + D8 -52.19347 -51.10379 -49.64605 -48.01812 -46.13253 + 2106 2107 2108 2109 2110 + Eigenvalues -- -167.19518-167.19523-167.19519-167.19497-167.19448 + R1 1.42124 1.41460 1.41018 1.40649 1.40497 + R2 1.01044 1.01077 1.01146 1.01241 1.01351 + R3 1.01003 1.00903 1.00815 1.00737 1.00673 + R4 1.44185 1.44272 1.44259 1.44208 1.44100 + R5 1.01592 1.01592 1.01638 1.01712 1.01811 + R6 1.01674 1.01666 1.01658 1.01659 1.01666 + R7 1.01169 1.01186 1.01183 1.01173 1.01149 + A1 111.13620 112.13967 112.78148 113.30713 113.53074 + A2 108.27067 108.84589 109.21275 109.62726 109.81359 + A3 108.48848 109.27039 109.94950 110.67986 111.30468 + A4 107.17786 107.66049 107.92318 108.06781 108.04686 + A5 106.45783 107.28200 107.82142 108.21773 108.36547 + A6 108.46620 108.56189 108.49953 108.35897 108.08857 + A7 109.18604 109.26716 109.42541 109.59485 109.81198 + A8 108.34149 108.23320 108.15558 108.08979 108.05757 + A9 110.78423 110.46822 110.23642 110.05866 109.93567 + D1 118.32768 110.32767 102.32764 94.32767 86.32767 + D2 2.41388 -6.34697 -14.69016 -22.81188 -30.56023 + D3 -122.61591-128.65137-135.10808-141.48630-148.35504 + D4 121.47029 114.67399 107.87412 101.37415 94.75706 + D5 -38.32775 -38.32776 -38.32778 -38.32774 -38.32775 + D6 -159.07054-158.67036-158.43594-158.28012-158.23827 + D7 76.24604 77.50767 78.24963 78.72057 78.73929 + D8 -44.49675 -42.83493 -41.85853 -41.23181 -41.17124 + 2111 2112 2113 2114 2115 + Eigenvalues -- -167.19367-167.19253-167.19106-167.18931-167.18734 + R1 1.40517 1.40788 1.41198 1.41745 1.42354 + R2 1.01483 1.01628 1.01769 1.01873 1.01916 + R3 1.00642 1.00646 1.00685 1.00740 1.00802 + R4 1.43934 1.43729 1.43499 1.43289 1.43108 + R5 1.01928 1.02047 1.02156 1.02235 1.02283 + R6 1.01688 1.01722 1.01771 1.01820 1.01866 + R7 1.01118 1.01072 1.01022 1.00965 1.00913 + A1 113.51144 113.16202 112.65159 112.08245 111.57957 + A2 109.96554 109.73487 109.53245 109.14558 108.91469 + A3 111.74592 111.90816 111.82928 111.60180 111.24758 + A4 107.84853 107.53876 107.16479 106.88584 106.71569 + A5 108.35239 108.13575 107.81485 107.37675 106.91592 + A6 107.81517 107.43787 107.14160 106.81501 106.60954 + A7 110.03372 110.29795 110.53920 110.77849 110.97706 + A8 108.03874 108.08445 108.15870 108.30412 108.46992 + A9 109.87347 109.88321 109.96822 110.15548 110.41826 + D1 78.32765 70.32767 62.32767 54.32765 46.32766 + D2 -38.12506 -45.40848 -52.71343 -59.98820 -67.45638 + D3 -155.66288-163.89552-172.53271 178.48088 169.52251 + D4 87.88440 80.36834 72.42619 64.16503 55.73847 + D5 -38.32775 -38.32774 -38.32773 -38.32774 -38.32774 + D6 -158.28103-158.47658-158.77061-159.23809-159.79333 + D7 78.47485 77.86814 77.16254 76.36712 75.66467 + D8 -41.47842 -42.28071 -43.28035 -44.54323 -45.80092 + 2116 + Eigenvalues -- -167.18526 + R1 1.43003 + R2 1.01891 + R3 1.00866 + R4 1.43003 + R5 1.02279 + R6 1.01892 + R7 1.00866 + A1 111.17967 + A2 108.69740 + A3 110.78471 + A4 106.79495 + A5 106.41739 + A6 106.42329 + A7 111.18391 + A8 108.70382 + A9 110.77865 + D1 38.32779 + D2 -75.05124 + D3 160.52923 + D4 47.15020 + D5 -38.32772 + D6 -160.52862 + D7 75.04729 + D8 -47.15361 + Largest change from initial coordinates is atom 5 1.704 Angstoms. + Leave Link 103 at Wed Nov 27 20:47:06 2024, MaxMem= 24159191040 cpu: 1.3 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -0.873847 0.354855 0.790500 + 2 7 0 -0.123664 -0.797414 0.397469 + 3 7 0 1.007371 -0.323044 -0.337874 + 4 1 0 -0.880342 1.058756 0.053846 + 5 1 0 -1.813197 0.066781 1.018592 + 6 1 0 -0.707518 -1.309183 -0.268340 + 7 1 0 0.756986 0.468783 -0.928231 + 8 1 0 1.373593 -1.081488 -0.892881 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.430026 0.000000 + 3 N 2.296031 1.430034 0.000000 + 4 H 1.018910 2.033718 2.371978 0.000000 + 5 H 1.008659 1.996785 3.153977 1.668822 0.000000 + 6 H 1.979352 1.022788 1.979432 2.395999 2.184491 + 7 H 2.372052 2.033785 1.018923 1.998346 3.249241 + 8 H 3.154019 1.996867 1.008656 3.249179 3.889458 + 6 7 8 + 6 H 0.000000 + 7 H 2.396120 0.000000 + 8 H 2.184701 1.668770 0.000000 + Stoichiometry H5N3 + Framework group C1[X(H5N3)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=3 Diff= 4.96D-16 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.148012 -0.256530 -0.110175 + 2 7 0 -0.000016 0.595951 -0.091259 + 3 7 0 1.148019 -0.256489 -0.110173 + 4 1 0 -0.999120 -1.087230 0.460742 + 5 1 0 -1.944705 0.266606 0.219979 + 6 1 0 -0.000090 1.060750 0.819815 + 7 1 0 0.999226 -1.087231 0.460733 + 8 1 0 1.944753 0.266582 0.219978 + --------------------------------------------------------------------- + Rotational constants (GHZ): 42.0149466 10.5056702 8.8639837 + Leave Link 202 at Wed Nov 27 20:47:06 2024, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -14.47848 -14.44297 -14.44296 -1.10692 -0.95631 + Alpha occ. eigenvalues -- -0.80323 -0.63673 -0.58688 -0.58134 -0.51899 + Alpha occ. eigenvalues -- -0.40995 -0.35375 -0.28106 + Alpha virt. eigenvalues -- 0.09048 0.13313 0.13600 0.16925 0.20664 + Alpha virt. eigenvalues -- 0.24223 0.29949 0.40480 0.40835 0.41115 + Alpha virt. eigenvalues -- 0.44599 0.44794 0.46321 0.51196 0.52336 + Alpha virt. eigenvalues -- 0.53676 0.54603 0.55706 0.57787 0.59593 + Alpha virt. eigenvalues -- 0.62515 0.63150 0.66059 0.75859 0.92851 + Alpha virt. eigenvalues -- 1.00159 1.11883 1.19397 1.23830 1.32918 + Alpha virt. eigenvalues -- 1.34069 1.41454 1.44076 1.46346 1.50642 + Alpha virt. eigenvalues -- 1.51320 1.57192 1.65618 1.71148 1.75073 + Alpha virt. eigenvalues -- 1.76175 1.93837 1.95287 1.96808 2.01922 + Alpha virt. eigenvalues -- 2.03177 2.06895 2.12018 2.13811 2.14306 + Alpha virt. eigenvalues -- 2.15567 2.16554 2.26482 2.33156 2.42688 + Alpha virt. eigenvalues -- 2.44213 2.48208 2.60610 2.62752 2.65823 + Alpha virt. eigenvalues -- 2.66450 2.68044 2.72089 2.78021 3.05040 + Alpha virt. eigenvalues -- 3.11217 3.14524 3.24556 3.40901 3.63039 + Alpha virt. eigenvalues -- 3.69831 3.72232 3.84263 3.90551 3.96369 + Alpha virt. eigenvalues -- 4.11968 4.19447 4.38833 4.40373 4.48622 + Alpha virt. eigenvalues -- 4.48801 4.65861 4.66634 4.74831 4.75224 + Alpha virt. eigenvalues -- 4.76392 4.79021 4.80259 4.86809 4.87581 + Alpha virt. eigenvalues -- 4.94399 4.95799 5.07857 5.13293 5.15114 + Alpha virt. eigenvalues -- 5.19910 5.28311 5.44992 5.52273 5.60927 + Alpha virt. eigenvalues -- 5.66086 5.76628 5.81558 5.85144 5.90553 + Alpha virt. eigenvalues -- 6.62828 6.81392 31.74250 31.81177 32.01068 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.580196 0.221211 -0.029271 0.364706 0.377838 -0.066104 + 2 N 0.221211 6.478352 0.221232 -0.061704 -0.032246 0.394657 + 3 N -0.029271 0.221232 6.580195 -0.010616 0.004247 -0.066095 + 4 H 0.364706 -0.061704 -0.010616 0.542021 -0.033725 -0.010785 + 5 H 0.377838 -0.032246 0.004247 -0.033725 0.460945 -0.003823 + 6 H -0.066104 0.394657 -0.066095 -0.010785 -0.003823 0.582939 + 7 H -0.010616 -0.061699 0.364699 0.022799 0.000387 -0.010783 + 8 H 0.004247 -0.032239 0.377835 0.000387 -0.000793 -0.003822 + 7 8 + 1 N -0.010616 0.004247 + 2 N -0.061699 -0.032239 + 3 N 0.364699 0.377835 + 4 H 0.022799 0.000387 + 5 H 0.000387 -0.000793 + 6 H -0.010783 -0.003822 + 7 H 0.542023 -0.033729 + 8 H -0.033729 0.460941 + Mulliken charges: + 1 + 1 N -0.442206 + 2 N -0.127564 + 3 N -0.442226 + 4 H 0.186917 + 5 H 0.227170 + 6 H 0.183817 + 7 H 0.186919 + 8 H 0.227174 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.028119 + 2 N 0.056253 + 3 N -0.028133 + Electronic spatial extent (au): = 171.6654 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0001 Y= -0.0131 Z= 3.9148 Tot= 3.9149 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -15.9591 YY= -18.3628 ZZ= -21.3905 + XY= -0.0004 XZ= -0.0001 YZ= -0.2504 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.6117 YY= 0.2080 ZZ= -2.8197 + XY= -0.0004 XZ= -0.0001 YZ= -0.2504 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0011 YYY= -2.8223 ZZZ= 3.9162 XYY= 0.0001 + XXY= 4.2553 XXZ= 6.7384 XZZ= -0.0001 YZZ= 1.0645 + YYZ= 4.6053 XYZ= -0.0001 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -114.1465 YYYY= -47.1213 ZZZZ= -27.7054 XXXY= -0.0012 + XXXZ= 0.0003 YYYX= -0.0006 YYYZ= 0.2080 ZZZX= -0.0002 + ZZZY= 0.2277 XXYY= -29.0689 XXZZ= -31.7826 YYZZ= -12.4192 + XXYZ= -2.2255 YYXZ= -0.0002 ZZXY= -0.0003 + N-N= 8.464841920340D+01 E-N=-5.603815503598D+02 KE= 1.664597849663D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Nov 27 20:47:06 2024, MaxMem= 24159191040 cpu: 1.1 + (Enter /usr/local/g09/l9999.exe) + + Test job not archived. + 1\1\GINC-N132\Scan\RwB97XD\def2TZVP\H5N3\JINTAOWU\27-Nov-2024\0\\#P op + t=(calcfc,maxStep=5,modredundant,noeigentest) integral=(grid=ultrafine + , Acc2E=12) guess=mix wb97xd/def2tzvp IOp(2/9=2000) scf=(direct,tight) + \\NNN\\0,1\N,-0.8738465943,0.3548554307,0.790500254\N,-0.1236636066,-0 + .7974143739,0.397469491\N,1.0073711468,-0.3230440647,-0.3378739315\H,- + 0.8803424732,1.05875642,0.0538464572\H,-1.8131974724,0.0667810436,1.01 + 85919867\H,-0.7075177089,-1.3091834009,-0.2683396112\H,0.7569856155,0. + 4687833469,-0.9282307556\H,1.3735930374,-1.0814875276,-0.8928808623\\V + ersion=EM64L-G09RevD.01\State=1-A\HF=-167.2096966,-167.2094268,-167.20 + 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