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testTS1freq.out
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testTS1freq.out
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Entering Gaussian System, Link 0=/usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/g16
Initial command:
/usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l1.exe "/scratch/sl884/18-TS1-freq-b3lyp-631gd-1/Gau-19755.inp" -scrdir="/scratch/sl884/18-TS1-freq-b3lyp-631gd-1/"
Entering Link 1 = /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l1.exe PID= 19759.
Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
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 16, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
******************************************
Gaussian 16: ES64L-G16RevB.01 20-Dec-2017
15-Jul-2020
******************************************
%nproc=12
Will use up to 12 processors via shared memory.
%mem=12GB
%chk=18-TS1-freq-b3lyp-631gd-1.chk
------------------------------------------------------
# int=ultrafine b3lyp/6-31g(d) freq=(hpmodes,intmodes)
------------------------------------------------------
1/10=4,18=20,30=1,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3;
4//1;
5/5=2,38=5,98=1/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/8=31,10=1,25=1/1,2,3,16;
1/10=4,18=20,30=1/3;
99//99;
-------------------------
18-TS1-freq-b3lyp-631gd-1
-------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 1.30323 0.72355 0.68231
C 1.52286 1.01389 -0.66095
C 2.58485 0.18629 -1.16867
C 3.0799 -0.56537 -0.1496
C 2.41379 -0.19115 1.1407
O 0.43657 -1.73907 0.00288
C -0.10621 -0.66848 0.07659
C -1.30629 -0.05022 -0.03113
Cl -1.62953 1.65938 0.09493
Cl -2.7271 -1.0714 -0.12642
H 0.73243 1.34754 1.35798
H 0.95701 1.73164 -1.24306
H 2.89161 0.14431 -2.20712
H 3.8535 -1.32066 -0.22981
H 3.10526 0.38009 1.78079
H 2.07773 -1.05701 1.71796
Add virtual bond connecting atoms C7 and C1 Dist= 3.91D+00.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3917 calculate D2E/DX2 analytically !
! R2 R(1,5) 1.51 calculate D2E/DX2 analytically !
! R3 R(1,7) 2.0715 calculate D2E/DX2 analytically !
! R4 R(1,11) 1.0825 calculate D2E/DX2 analytically !
! R5 R(2,3) 1.4389 calculate D2E/DX2 analytically !
! R6 R(2,12) 1.0836 calculate D2E/DX2 analytically !
! R7 R(3,4) 1.3596 calculate D2E/DX2 analytically !
! R8 R(3,13) 1.0836 calculate D2E/DX2 analytically !
! R9 R(4,5) 1.4995 calculate D2E/DX2 analytically !
! R10 R(4,14) 1.0841 calculate D2E/DX2 analytically !
! R11 R(5,15) 1.1019 calculate D2E/DX2 analytically !
! R12 R(5,16) 1.0936 calculate D2E/DX2 analytically !
! R13 R(6,7) 1.2026 calculate D2E/DX2 analytically !
! R14 R(7,8) 1.3543 calculate D2E/DX2 analytically !
! R15 R(8,9) 1.7445 calculate D2E/DX2 analytically !
! R16 R(8,10) 1.7523 calculate D2E/DX2 analytically !
! A1 A(2,1,5) 107.6563 calculate D2E/DX2 analytically !
! A2 A(2,1,7) 88.0139 calculate D2E/DX2 analytically !
! A3 A(2,1,11) 124.4313 calculate D2E/DX2 analytically !
! A4 A(5,1,7) 100.4925 calculate D2E/DX2 analytically !
! A5 A(5,1,11) 123.1982 calculate D2E/DX2 analytically !
! A6 A(7,1,11) 102.187 calculate D2E/DX2 analytically !
! A7 A(1,2,3) 109.6962 calculate D2E/DX2 analytically !
! A8 A(1,2,12) 125.0488 calculate D2E/DX2 analytically !
! A9 A(3,2,12) 125.2269 calculate D2E/DX2 analytically !
! A10 A(2,3,4) 108.7979 calculate D2E/DX2 analytically !
! A11 A(2,3,13) 124.7041 calculate D2E/DX2 analytically !
! A12 A(4,3,13) 126.4266 calculate D2E/DX2 analytically !
! A13 A(3,4,5) 110.1962 calculate D2E/DX2 analytically !
! A14 A(3,4,14) 126.1223 calculate D2E/DX2 analytically !
! A15 A(5,4,14) 123.6758 calculate D2E/DX2 analytically !
! A16 A(1,5,4) 102.5132 calculate D2E/DX2 analytically !
! A17 A(1,5,15) 108.8947 calculate D2E/DX2 analytically !
! A18 A(1,5,16) 114.4477 calculate D2E/DX2 analytically !
! A19 A(4,5,15) 110.5157 calculate D2E/DX2 analytically !
! A20 A(4,5,16) 113.1496 calculate D2E/DX2 analytically !
! A21 A(15,5,16) 107.2576 calculate D2E/DX2 analytically !
! A22 A(1,7,6) 108.0027 calculate D2E/DX2 analytically !
! A23 A(1,7,8) 108.6274 calculate D2E/DX2 analytically !
! A24 A(6,7,8) 143.2734 calculate D2E/DX2 analytically !
! A25 A(7,8,9) 127.2902 calculate D2E/DX2 analytically !
! A26 A(7,8,10) 117.1801 calculate D2E/DX2 analytically !
! A27 A(9,8,10) 115.1387 calculate D2E/DX2 analytically !
! D1 D(5,1,2,3) 8.9086 calculate D2E/DX2 analytically !
! D2 D(5,1,2,12) -172.9384 calculate D2E/DX2 analytically !
! D3 D(7,1,2,3) -91.4721 calculate D2E/DX2 analytically !
! D4 D(7,1,2,12) 86.6809 calculate D2E/DX2 analytically !
! D5 D(11,1,2,3) 165.094 calculate D2E/DX2 analytically !
! D6 D(11,1,2,12) -16.753 calculate D2E/DX2 analytically !
! D7 D(2,1,5,4) -10.6424 calculate D2E/DX2 analytically !
! D8 D(2,1,5,15) 106.4483 calculate D2E/DX2 analytically !
! D9 D(2,1,5,16) -133.5482 calculate D2E/DX2 analytically !
! D10 D(7,1,5,4) 80.616 calculate D2E/DX2 analytically !
! D11 D(7,1,5,15) -162.2933 calculate D2E/DX2 analytically !
! D12 D(7,1,5,16) -42.2897 calculate D2E/DX2 analytically !
! D13 D(11,1,5,4) -167.1893 calculate D2E/DX2 analytically !
! D14 D(11,1,5,15) -50.0985 calculate D2E/DX2 analytically !
! D15 D(11,1,5,16) 69.905 calculate D2E/DX2 analytically !
! D16 D(2,1,7,6) 93.9848 calculate D2E/DX2 analytically !
! D17 D(2,1,7,8) -88.7232 calculate D2E/DX2 analytically !
! D18 D(5,1,7,6) -13.6067 calculate D2E/DX2 analytically !
! D19 D(5,1,7,8) 163.6853 calculate D2E/DX2 analytically !
! D20 D(11,1,7,6) -141.1734 calculate D2E/DX2 analytically !
! D21 D(11,1,7,8) 36.1186 calculate D2E/DX2 analytically !
! D22 D(1,2,3,4) -3.1733 calculate D2E/DX2 analytically !
! D23 D(1,2,3,13) 173.9194 calculate D2E/DX2 analytically !
! D24 D(12,2,3,4) 178.6777 calculate D2E/DX2 analytically !
! D25 D(12,2,3,13) -4.2295 calculate D2E/DX2 analytically !
! D26 D(2,3,4,5) -4.0565 calculate D2E/DX2 analytically !
! D27 D(2,3,4,14) 176.7927 calculate D2E/DX2 analytically !
! D28 D(13,3,4,5) 178.914 calculate D2E/DX2 analytically !
! D29 D(13,3,4,14) -0.2368 calculate D2E/DX2 analytically !
! D30 D(3,4,5,1) 8.9741 calculate D2E/DX2 analytically !
! D31 D(3,4,5,15) -106.9526 calculate D2E/DX2 analytically !
! D32 D(3,4,5,16) 132.75 calculate D2E/DX2 analytically !
! D33 D(14,4,5,1) -171.8502 calculate D2E/DX2 analytically !
! D34 D(14,4,5,15) 72.2231 calculate D2E/DX2 analytically !
! D35 D(14,4,5,16) -48.0742 calculate D2E/DX2 analytically !
! D36 D(1,7,8,9) 7.6826 calculate D2E/DX2 analytically !
! D37 D(1,7,8,10) -164.7474 calculate D2E/DX2 analytically !
! D38 D(6,7,8,9) -176.6266 calculate D2E/DX2 analytically !
! D39 D(6,7,8,10) 10.9434 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.303230 0.723546 0.682312
2 6 0 1.522857 1.013894 -0.660950
3 6 0 2.584848 0.186286 -1.168665
4 6 0 3.079896 -0.565366 -0.149596
5 6 0 2.413785 -0.191154 1.140696
6 8 0 0.436566 -1.739066 0.002880
7 6 0 -0.106212 -0.668477 0.076594
8 6 0 -1.306295 -0.050224 -0.031128
9 17 0 -1.629530 1.659380 0.094925
10 17 0 -2.727101 -1.071404 -0.126416
11 1 0 0.732425 1.347538 1.357982
12 1 0 0.957013 1.731636 -1.243058
13 1 0 2.891605 0.144309 -2.207122
14 1 0 3.853497 -1.320661 -0.229807
15 1 0 3.105256 0.380088 1.780793
16 1 0 2.077733 -1.057014 1.717959
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.391722 0.000000
3 C 2.314586 1.438935 0.000000
4 C 2.347319 2.275943 1.359616 0.000000
5 C 1.510008 2.343464 2.346246 1.499531 0.000000
6 O 2.697627 3.033066 3.113617 2.896207 2.756819
7 C 2.071509 2.455241 3.085951 3.195791 2.776785
8 C 2.813776 3.087576 4.060902 4.417927 3.902823
9 Cl 3.133989 3.305381 4.639790 5.214209 4.567987
10 Cl 4.485471 4.764067 5.557416 5.829050 5.367413
11 H 1.082458 2.193670 3.341246 3.382693 2.289489
12 H 2.200718 1.083597 2.245771 3.313383 3.391399
13 H 3.347728 2.240602 1.083630 2.184606 3.398343
14 H 3.393318 3.326847 2.182158 1.084142 2.286227
15 H 2.138205 2.977886 3.001281 2.149634 1.101896
16 H 2.200639 3.202461 3.183639 2.175732 1.093562
6 7 8 9 10
6 O 0.000000
7 C 1.202582 0.000000
8 C 2.427119 1.354267 0.000000
9 Cl 3.978274 2.782041 1.744453 0.000000
10 Cl 3.235936 2.659440 1.752307 2.951412 0.000000
11 H 3.383926 2.531716 2.835444 2.696551 4.474711
12 H 3.724110 2.938107 3.125118 2.913009 4.761997
13 H 3.802424 3.855241 4.732352 5.294858 6.113686
14 H 3.450308 4.024739 5.317606 6.248974 6.586129
15 H 3.843656 3.783822 4.788529 5.186226 6.305606
16 H 2.469842 2.759467 3.940124 4.874098 5.146684
11 12 13 14 15
11 H 0.000000
12 H 2.638822 0.000000
13 H 4.338178 2.681729 0.000000
14 H 4.402437 4.328142 2.642186 0.000000
15 H 2.597124 3.947823 4.000588 2.737686 0.000000
16 H 2.778724 4.219029 4.184713 2.648894 1.767771
16
16 H 0.000000
Stoichiometry C7H6Cl2O
Framework group C1[X(C7H6Cl2O)]
Deg. of freedom 42
Full point group C1 NOp 1
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 6 0 1.303230 0.723546 0.682312
2 6 0 1.522857 1.013894 -0.660950
3 6 0 2.584848 0.186286 -1.168665
4 6 0 3.079896 -0.565366 -0.149596
5 6 0 2.413785 -0.191154 1.140696
6 8 0 0.436566 -1.739066 0.002880
7 6 0 -0.106212 -0.668477 0.076594
8 6 0 -1.306295 -0.050224 -0.031128
9 17 0 -1.629530 1.659380 0.094925
10 17 0 -2.727101 -1.071404 -0.126416
11 1 0 0.732425 1.347538 1.357982
12 1 0 0.957013 1.731636 -1.243058
13 1 0 2.891605 0.144309 -2.207122
14 1 0 3.853497 -1.320661 -0.229807
15 1 0 3.105256 0.380088 1.780793
16 1 0 2.077733 -1.057014 1.717959
---------------------------------------------------------------------
Rotational constants (GHZ): 1.8050588 0.6442450 0.5335055
Standard basis: 6-31G(d) (6D, 7F)
There are 170 symmetry adapted cartesian basis functions of A symmetry.
There are 170 symmetry adapted basis functions of A symmetry.
170 basis functions, 352 primitive gaussians, 170 cartesian basis functions
45 alpha electrons 45 beta electrons
nuclear repulsion energy 663.3411366359 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 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.
One-electron integrals computed using PRISM.
NBasis= 170 RedAO= T EigKep= 1.53D-03 NBF= 170
NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170
ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 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.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -1265.85487931 A.U. after 17 cycles
NFock= 17 Conv=0.96D-08 -V/T= 2.0048
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 170
NBasis= 170 NAE= 45 NBE= 45 NFC= 0 NFV= 0
NROrb= 170 NOA= 45 NOB= 45 NVA= 125 NVB= 125
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 17 centers at a time, making 1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
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.
IDoAtm=1111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=117582747.
There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
48 vectors produced by pass 0 Test12= 1.10D-14 1.96D-09 XBig12= 2.41D+02 9.10D+00.
AX will form 48 AO Fock derivatives at one time.
48 vectors produced by pass 1 Test12= 1.10D-14 1.96D-09 XBig12= 4.06D+01 1.63D+00.
48 vectors produced by pass 2 Test12= 1.10D-14 1.96D-09 XBig12= 4.20D-01 1.09D-01.
48 vectors produced by pass 3 Test12= 1.10D-14 1.96D-09 XBig12= 4.71D-03 9.07D-03.
48 vectors produced by pass 4 Test12= 1.10D-14 1.96D-09 XBig12= 8.72D-06 3.80D-04.
39 vectors produced by pass 5 Test12= 1.10D-14 1.96D-09 XBig12= 1.06D-08 1.76D-05.
8 vectors produced by pass 6 Test12= 1.10D-14 1.96D-09 XBig12= 1.00D-11 3.77D-07.
3 vectors produced by pass 7 Test12= 1.10D-14 1.96D-09 XBig12= 9.65D-15 1.54D-08.
InvSVY: IOpt=1 It= 1 EMax= 8.88D-15
Solved reduced A of dimension 290 with 51 vectors.
Isotropic polarizability for W= 0.000000 103.36 Bohr**3.
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.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -101.55954-101.54696 -19.16353 -10.29287 -10.27815
Alpha occ. eigenvalues -- -10.23926 -10.23062 -10.22994 -10.21823 -10.21609
Alpha occ. eigenvalues -- -9.47533 -9.46263 -7.23974 -7.22942 -7.22908
Alpha occ. eigenvalues -- -7.22718 -7.21661 -7.21636 -1.06015 -0.89982
Alpha occ. eigenvalues -- -0.89270 -0.82435 -0.74674 -0.73917 -0.70365
Alpha occ. eigenvalues -- -0.58885 -0.56493 -0.54762 -0.51511 -0.49242
Alpha occ. eigenvalues -- -0.46191 -0.44885 -0.43215 -0.42085 -0.40813
Alpha occ. eigenvalues -- -0.39809 -0.39131 -0.38041 -0.35983 -0.33475
Alpha occ. eigenvalues -- -0.31963 -0.31598 -0.30194 -0.26148 -0.20145
Alpha virt. eigenvalues -- -0.08661 -0.01353 0.01089 0.02983 0.08118
Alpha virt. eigenvalues -- 0.08967 0.10532 0.12621 0.14239 0.14804
Alpha virt. eigenvalues -- 0.14876 0.16860 0.17807 0.20157 0.25692
Alpha virt. eigenvalues -- 0.28630 0.31562 0.32340 0.35885 0.39853
Alpha virt. eigenvalues -- 0.40414 0.42408 0.43674 0.46059 0.47163
Alpha virt. eigenvalues -- 0.49376 0.49823 0.51117 0.51900 0.54247
Alpha virt. eigenvalues -- 0.54443 0.55396 0.56867 0.58132 0.60504
Alpha virt. eigenvalues -- 0.61426 0.62696 0.66378 0.67092 0.69952
Alpha virt. eigenvalues -- 0.71575 0.72984 0.75765 0.79179 0.79492
Alpha virt. eigenvalues -- 0.81211 0.81393 0.82495 0.83564 0.84235
Alpha virt. eigenvalues -- 0.84628 0.86911 0.87740 0.89080 0.90698
Alpha virt. eigenvalues -- 0.91198 0.92509 0.93791 0.96281 0.99043
Alpha virt. eigenvalues -- 1.01855 1.04200 1.07591 1.09671 1.12079
Alpha virt. eigenvalues -- 1.14129 1.15904 1.17474 1.19865 1.22195
Alpha virt. eigenvalues -- 1.29108 1.34981 1.37893 1.39154 1.40552
Alpha virt. eigenvalues -- 1.43730 1.47186 1.49930 1.52209 1.64487
Alpha virt. eigenvalues -- 1.65964 1.75921 1.76101 1.79764 1.83303
Alpha virt. eigenvalues -- 1.85633 1.89299 1.93531 1.95016 1.99455
Alpha virt. eigenvalues -- 2.00558 2.03136 2.03778 2.05209 2.09535
Alpha virt. eigenvalues -- 2.18322 2.18620 2.22497 2.24873 2.28019
Alpha virt. eigenvalues -- 2.29541 2.37601 2.44325 2.47710 2.48173
Alpha virt. eigenvalues -- 2.58314 2.61368 2.65241 2.71828 2.72547
Alpha virt. eigenvalues -- 2.73362 2.89927 2.94444 2.96617 3.09501
Alpha virt. eigenvalues -- 3.99470 4.06544 4.13282 4.24838 4.29271
Alpha virt. eigenvalues -- 4.29526 4.35919 4.46307 4.54820 4.56232
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.174378 0.528467 -0.054810 -0.079209 0.359241 -0.046664
2 C 0.528467 4.932069 0.459803 -0.030026 -0.088802 -0.020973
3 C -0.054810 0.459803 4.827049 0.618695 -0.057741 0.005237
4 C -0.079209 -0.030026 0.618695 4.916318 0.379048 0.010386
5 C 0.359241 -0.088802 -0.057741 0.379048 5.104725 0.000502
6 O -0.046664 -0.020973 0.005237 0.010386 0.000502 8.001553
7 C 0.119110 0.010561 -0.008876 -0.006621 -0.014922 0.541492
8 C -0.034766 -0.001658 0.000239 0.000475 0.001695 -0.072713
9 Cl -0.005144 -0.007147 0.000607 -0.000133 0.001072 0.001615
10 Cl 0.002318 0.000511 -0.000046 -0.000027 -0.000043 -0.000283
11 H 0.368847 -0.038118 0.005568 0.003861 -0.036763 0.000827
12 H -0.047313 0.364053 -0.038498 0.005071 0.006677 0.000059
13 H 0.005114 -0.047014 0.369942 -0.047156 0.007208 0.000071
14 H 0.004488 0.005771 -0.036676 0.364998 -0.043332 -0.000406
15 H -0.025897 0.000463 -0.001625 -0.025890 0.345076 0.000632
16 H -0.029237 0.003099 0.002614 -0.026662 0.357986 0.009506
7 8 9 10 11 12
1 C 0.119110 -0.034766 -0.005144 0.002318 0.368847 -0.047313
2 C 0.010561 -0.001658 -0.007147 0.000511 -0.038118 0.364053
3 C -0.008876 0.000239 0.000607 -0.000046 0.005568 -0.038498
4 C -0.006621 0.000475 -0.000133 -0.000027 0.003861 0.005071
5 C -0.014922 0.001695 0.001072 -0.000043 -0.036763 0.006677
6 O 0.541492 -0.072713 0.001615 -0.000283 0.000827 0.000059
7 C 4.590516 0.459933 -0.064793 -0.068251 -0.006749 -0.002192
8 C 0.459933 5.578284 0.205459 0.207527 -0.005592 -0.000680
9 Cl -0.064793 0.205459 16.907104 -0.061630 0.004918 0.005255
10 Cl -0.068251 0.207527 -0.061630 16.896027 0.000023 0.000038
11 H -0.006749 -0.005592 0.004918 0.000023 0.517794 -0.003417
12 H -0.002192 -0.000680 0.005255 0.000038 -0.003417 0.528338
13 H -0.000084 -0.000011 0.000006 -0.000001 -0.000107 -0.002101
14 H 0.000146 0.000002 0.000000 -0.000000 -0.000087 -0.000131
15 H 0.001425 -0.000001 -0.000024 0.000000 -0.000173 -0.000163
16 H -0.003646 0.000027 0.000023 -0.000005 0.000236 -0.000140
13 14 15 16
1 C 0.005114 0.004488 -0.025897 -0.029237
2 C -0.047014 0.005771 0.000463 0.003099
3 C 0.369942 -0.036676 -0.001625 0.002614
4 C -0.047156 0.364998 -0.025890 -0.026662
5 C 0.007208 -0.043332 0.345076 0.357986
6 O 0.000071 -0.000406 0.000632 0.009506
7 C -0.000084 0.000146 0.001425 -0.003646
8 C -0.000011 0.000002 -0.000001 0.000027
9 Cl 0.000006 0.000000 -0.000024 0.000023
10 Cl -0.000001 -0.000000 0.000000 -0.000005
11 H -0.000107 -0.000087 -0.000173 0.000236
12 H -0.002101 -0.000131 -0.000163 -0.000140
13 H 0.562560 -0.003484 -0.000174 -0.000122
14 H -0.003484 0.545728 0.000563 -0.000595
15 H -0.000174 0.000563 0.545064 -0.025628
16 H -0.000122 -0.000595 -0.025628 0.505660
Mulliken charges:
1
1 C -0.238923
2 C -0.071059
3 C -0.091483
4 C -0.083129
5 C -0.321628
6 O -0.430842
7 C 0.452952
8 C -0.338220
9 Cl 0.012812
10 Cl 0.023840
11 H 0.188933
12 H 0.185145
13 H 0.155352
14 H 0.163013
15 H 0.186353
16 H 0.206884
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.049990
2 C 0.114086
3 C 0.063870
4 C 0.079885
5 C 0.071608
6 O -0.430842
7 C 0.452952
8 C -0.338220
9 Cl 0.012812
10 Cl 0.023840
APT charges:
1
1 C -0.180452
2 C 0.200233
3 C -0.161669
4 C 0.073171
5 C -0.044675
6 O -0.695898
7 C 0.748702
8 C 0.346492
9 Cl -0.255162
10 Cl -0.367078
11 H 0.067996
12 H 0.058447
13 H 0.049520
14 H 0.045513
15 H 0.038494
16 H 0.076365
Sum of APT charges = -0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 C -0.112455
2 C 0.258680
3 C -0.112149
4 C 0.118683
5 C 0.070184
6 O -0.695898
7 C 0.748702
8 C 0.346492
9 Cl -0.255162
10 Cl -0.367078
Electronic spatial extent (au): <R**2>= 2036.2167
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 4.6176 Y= 1.9760 Z= 0.4196 Tot= 5.0401
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -65.7566 YY= -73.5751 ZZ= -66.9347
XY= -0.4924 XZ= 0.2707 YZ= -0.9768
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.9989 YY= -4.8196 ZZ= 1.8207
XY= -0.4924 XZ= 0.2707 YZ= -0.9768
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 19.4761 YYY= 7.1041 ZZZ= -1.1123 XYY= -4.6035
XXY= -12.9651 XXZ= 0.5854 XZZ= 7.3978 YZZ= 0.9800
YYZ= 0.5848 XYZ= -0.8679
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1759.7424 YYYY= -561.6409 ZZZZ= -227.1226 XXXY= -35.8631
XXXZ= 5.5041 YYYX= -7.7307 YYYZ= -1.1300 ZZZX= -5.4553
ZZZY= -1.8305 XXYY= -386.7557 XXZZ= -325.9231 YYZZ= -131.3153
XXYZ= 3.9763 YYXZ= 1.6900 ZZXY= 1.1959
N-N= 6.633411366359D+02 E-N=-4.316940275874D+03 KE= 1.259765840596D+03
Exact polarizability: 149.638 -2.147 89.922 -0.792 -3.532 70.527
Approx polarizability: 226.323 -6.303 171.113 -2.518 -13.129 116.187
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -201.1851 -3.6157 -2.5599 -1.4342 -0.0008 0.0030
Low frequencies --- 0.0032 68.8474 95.3055
****** 1 imaginary frequencies (negative Signs) ******
Diagonal vibrational polarizability:
60.7852108 22.0815222 8.9583513
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3 4 5
A A A A A
Frequencies --- -201.1851 68.8471 95.3054 129.3912 165.9456
Reduced masses --- 9.9766 8.5699 4.9606 4.6681 7.2096
Force constants --- 0.2379 0.0239 0.0265 0.0460 0.1170
IR Intensities --- 62.6373 0.8080 0.7667 2.6224 7.1627
Coord Atom Element:
1 1 6 0.42564 -0.08602 0.00755 -0.11664 -0.12048
2 1 6 0.39747 -0.08935 0.12397 -0.09894 0.09571
3 1 6 0.10930 0.00010 -0.15097 -0.12793 0.07276
1 2 6 0.08942 0.11995 0.13259 -0.05363 -0.25198
2 2 6 0.07612 0.08878 -0.05041 -0.12654 -0.04645
3 2 6 0.09078 0.06760 -0.16795 -0.13030 0.02500
1 3 6 0.04271 0.17879 0.09945 0.14590 -0.28036
2 3 6 -0.04935 0.14084 -0.20200 0.04547 -0.08949
3 3 6 0.02382 0.11738 0.01419 0.00392 0.03593
1 4 6 0.12380 0.02436 -0.04602 0.22635 -0.19447
2 4 6 0.03639 0.00414 -0.12598 0.21864 0.02689
3 4 6 0.00995 0.09474 0.14484 0.09245 0.07521
1 5 6 0.17016 -0.14466 -0.09145 -0.00749 -0.08660
2 5 6 0.11022 -0.14281 0.10696 0.10091 0.16883
3 5 6 0.02753 0.04785 0.05028 0.00270 0.08930
1 6 8 0.00174 0.00534 0.04630 -0.07753 0.17136
2 6 8 -0.06137 0.02209 0.09440 -0.11644 -0.02416
3 6 8 -0.07659 -0.35150 -0.14029 0.00816 -0.19587
1 7 6 -0.33078 0.01074 0.01209 -0.02052 0.06926
2 7 6 -0.30014 0.01958 0.07435 -0.08158 -0.08500
3 7 6 -0.20329 -0.21630 -0.09240 -0.01641 -0.11834
1 8 6 -0.13822 -0.01853 -0.01370 -0.01227 0.07709
2 8 6 -0.05069 -0.00306 0.03280 -0.04227 -0.06908
3 8 6 0.08826 -0.04793 -0.00380 -0.05228 -0.02087
1 9 17 0.02326 -0.00480 -0.08873 0.06691 0.21939
2 9 17 -0.03563 0.00660 0.00745 -0.03079 -0.04272
3 9 17 -0.02141 -0.14977 0.15165 0.07849 0.00428
1 10 17 -0.16911 -0.02608 0.03281 -0.09331 0.00542
2 10 17 -0.01339 -0.01984 -0.03554 0.06892 0.04677
3 10 17 -0.00184 0.27581 -0.01491 -0.00083 0.02069
1 11 1 0.16959 -0.14324 -0.00574 -0.17908 -0.16624
2 11 1 0.14477 -0.13900 0.24066 -0.09213 0.06586
3 11 1 0.11491 -0.00196 -0.27178 -0.18916 0.05605
1 12 1 0.04775 0.21163 0.21829 -0.12098 -0.31457
2 12 1 0.02113 0.17155 -0.08506 -0.24531 -0.12692
3 12 1 0.06255 0.07993 -0.29733 -0.21113 -0.00900
1 13 1 -0.07005 0.33006 0.17251 0.25739 -0.38306
2 13 1 -0.12010 0.26741 -0.36503 0.06108 -0.22037
3 13 1 -0.00739 0.15688 0.04242 0.03608 0.01136
1 14 1 0.11334 0.02396 -0.11131 0.40527 -0.20192
2 14 1 0.02667 0.00232 -0.20851 0.38932 0.01807
3 14 1 0.02203 0.10751 0.29381 0.20155 0.09678
1 15 1 0.28138 -0.22919 -0.08380 -0.19983 -0.04459
2 15 1 -0.15407 -0.20485 0.15514 0.20029 0.25327
3 15 1 0.14311 0.19478 -0.00014 0.11964 -0.03093
1 16 1 -0.06597 -0.21403 -0.18124 0.05824 -0.03231
2 16 1 0.13646 -0.20456 0.21932 0.02492 0.23614
3 16 1 -0.05571 -0.08731 0.16554 -0.06819 0.22479
6 7 8 9 10
A A A A A
Frequencies --- 205.9384 255.3287 260.1119 339.9762 372.0696
Reduced masses --- 5.7318 12.2745 13.2017 10.7624 2.0390
Force constants --- 0.1432 0.4715 0.5263 0.7329 0.1663
IR Intensities --- 2.3044 9.5217 1.4205 8.3772 25.6523
Coord Atom Element:
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1 11 1 0.11841 0.00443 -0.11904 -0.33269 0.05028
2 11 1 -0.19214 -0.09676 0.16670 0.21002 -0.08755
3 11 1 0.37681 0.16570 -0.27353 -0.20623 0.00015
1 12 1 -0.25230 -0.11511 0.07117 -0.21892 0.27964
2 12 1 0.07618 0.04253 0.01500 0.18302 -0.17446
3 12 1 0.45619 0.27002 -0.21415 0.19837 -0.26103
1 13 1 -0.32090 0.19576 -0.19934 -0.06647 0.35348
2 13 1 0.34150 -0.20443 0.21823 0.06010 -0.28795
3 13 1 -0.15543 0.12160 -0.13822 -0.05689 -0.16272
1 14 1 -0.02547 0.02477 -0.00180 0.09373 0.18156
2 14 1 0.11379 -0.07667 0.08366 -0.01465 -0.08312
3 14 1 -0.31411 0.21863 -0.33601 -0.22588 -0.37514
1 15 1 -0.09600 -0.09752 -0.11306 -0.02367 0.09826
2 15 1 0.05115 -0.38815 -0.36195 0.31406 -0.02453
3 15 1 0.06738 0.43078 0.35447 -0.28085 -0.09696
1 16 1 -0.21559 0.32247 0.31944 -0.34554 0.11625
2 16 1 0.15125 0.18958 0.19999 -0.04115 -0.12273
3 16 1 0.09852 0.43778 0.38097 -0.32108 -0.15667
36 37 38 39 40
A A A A A
Frequencies --- 1949.6115 3030.2459 3127.9391 3233.9503 3247.0041
Reduced masses --- 12.6238 1.0722 1.0886 1.0874 1.0907
Force constants --- 28.2706 5.8005 6.2756 6.7004 6.7751
IR Intensities --- 168.6030 3.6698 0.4973 2.2249 4.2036
Coord Atom Element:
1 1 6 0.01580 -0.00112 0.00014 -0.00434 -0.02723
2 1 6 0.00944 -0.00017 -0.00060 0.00488 0.02878
3 1 6 -0.00782 0.00063 -0.00067 0.00512 0.03019
1 2 6 -0.02042 -0.00039 -0.00010 0.01040 0.03059
2 2 6 0.00062 0.00044 -0.00023 -0.01395 -0.03876
3 2 6 0.01833 0.00057 -0.00033 0.01267 0.03084
1 3 6 0.01516 0.00067 -0.00028 0.01757 -0.00006
2 3 6 -0.01648 -0.00070 -0.00004 -0.00272 0.00229
3 3 6 0.00553 0.00007 -0.00020 -0.05669 -0.00875
1 4 6 0.00613 0.00014 -0.00177 -0.04030 0.02835
2 4 6 0.00726 -0.00116 0.00104 0.03899 -0.02782
3 4 6 -0.01189 -0.00050 -0.00032 0.00518 -0.00164
1 5 6 -0.00287 -0.04546 -0.03265 0.00084 0.00035
2 5 6 0.00032 -0.02894 -0.07052 0.00049 -0.00109
3 5 6 -0.00284 -0.05425 0.03612 -0.00186 0.00211
1 6 8 0.19898 -0.00003 -0.00073 -0.00002 -0.00002
2 6 8 -0.37754 0.00020 0.00052 0.00004 0.00002
3 6 8 -0.02781 0.00003 -0.00019 -0.00001 -0.00002
1 7 6 -0.54269 0.00042 0.00051 0.00010 0.00018
2 7 6 0.64527 -0.00024 -0.00126 -0.00011 0.00014
3 7 6 0.01777 0.00016 -0.00023 0.00004 0.00009
1 8 6 0.27098 -0.00003 -0.00007 -0.00007 -0.00014
2 8 6 -0.14361 0.00003 0.00012 0.00003 0.00005
3 8 6 0.00387 -0.00001 -0.00003 -0.00007 -0.00021
1 9 17 0.00078 -0.00001 -0.00000 0.00001 -0.00002
2 9 17 0.00414 0.00001 0.00000 -0.00000 -0.00002
3 9 17 0.00167 -0.00000 0.00000 -0.00002 -0.00007
1 10 17 -0.00487 -0.00001 0.00001 0.00001 0.00000
2 10 17 -0.00304 -0.00000 0.00001 0.00000 0.00000
3 10 17 0.00153 -0.00000 0.00000 0.00001 0.00002
1 11 1 -0.02540 0.00869 -0.00476 0.05502 0.31007
2 11 1 -0.02914 -0.00623 0.00823 -0.05924 -0.33109
3 11 1 -0.00946 -0.01385 0.01003 -0.06381 -0.35944
1 12 1 0.01110 0.00226 -0.00213 -0.13283 -0.35414