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testINTfreq.out
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testINTfreq.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/sl884/19-I1-freq-b3lyp-631gd-1/Gau-22063.inp" -scrdir="/scratch/sl884/19-I1-freq-b3lyp-631gd-1/"
Entering Link 1 = /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l1.exe PID= 22067.
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=19-I1-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;
------------------------
19-I1-freq-b3lyp-631gd-1
------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -1.15461 0.73069 -0.62269
C -1.2653 0.9433 0.83054
C -2.27457 0.10012 1.34134
C -2.91484 -0.51824 0.29435
C -2.47472 0.0599 -1.01758
O -0.50282 -1.61411 -0.53237
C -0.08943 -0.45422 -0.44599
C 1.17418 -0.04428 0.03005
Cl 1.77324 1.59481 -0.14277
Cl 2.41204 -1.23748 0.26065
H -0.79374 1.55412 -1.23651
H -0.6303 1.60341 1.40635
H -2.46213 -0.0789 2.39374
H -3.68483 -1.27631 0.38995
H -3.19561 0.82081 -1.35449
H -2.36488 -0.68826 -1.8041
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4729 calculate D2E/DX2 analytically !
! R2 R(1,5) 1.5325 calculate D2E/DX2 analytically !
! R3 R(1,7) 1.6031 calculate D2E/DX2 analytically !
! R4 R(1,11) 1.0886 calculate D2E/DX2 analytically !
! R5 R(2,3) 1.4108 calculate D2E/DX2 analytically !
! R6 R(2,12) 1.0819 calculate D2E/DX2 analytically !
! R7 R(3,4) 1.3742 calculate D2E/DX2 analytically !
! R8 R(3,13) 1.0839 calculate D2E/DX2 analytically !
! R9 R(4,5) 1.4997 calculate D2E/DX2 analytically !
! R10 R(4,14) 1.0847 calculate D2E/DX2 analytically !
! R11 R(5,15) 1.101 calculate D2E/DX2 analytically !
! R12 R(5,16) 1.0911 calculate D2E/DX2 analytically !
! R13 R(6,7) 1.2344 calculate D2E/DX2 analytically !
! R14 R(7,8) 1.4112 calculate D2E/DX2 analytically !
! R15 R(8,9) 1.7537 calculate D2E/DX2 analytically !
! R16 R(8,10) 1.7347 calculate D2E/DX2 analytically !
! A1 A(2,1,5) 104.6364 calculate D2E/DX2 analytically !
! A2 A(2,1,7) 92.7441 calculate D2E/DX2 analytically !
! A3 A(2,1,11) 118.1685 calculate D2E/DX2 analytically !
! A4 A(5,1,7) 106.0958 calculate D2E/DX2 analytically !
! A5 A(5,1,11) 118.1221 calculate D2E/DX2 analytically !
! A6 A(7,1,11) 113.6401 calculate D2E/DX2 analytically !
! A7 A(1,2,3) 108.9488 calculate D2E/DX2 analytically !
! A8 A(1,2,12) 124.6863 calculate D2E/DX2 analytically !
! A9 A(3,2,12) 126.2858 calculate D2E/DX2 analytically !
! A10 A(2,3,4) 109.0486 calculate D2E/DX2 analytically !
! A11 A(2,3,13) 125.033 calculate D2E/DX2 analytically !
! A12 A(4,3,13) 125.7895 calculate D2E/DX2 analytically !
! A13 A(3,4,5) 110.8725 calculate D2E/DX2 analytically !
! A14 A(3,4,14) 125.3114 calculate D2E/DX2 analytically !
! A15 A(5,4,14) 123.6984 calculate D2E/DX2 analytically !
! A16 A(1,5,4) 101.3102 calculate D2E/DX2 analytically !
! A17 A(1,5,15) 109.8987 calculate D2E/DX2 analytically !
! A18 A(1,5,16) 113.5263 calculate D2E/DX2 analytically !
! A19 A(4,5,15) 109.9966 calculate D2E/DX2 analytically !
! A20 A(4,5,16) 113.3171 calculate D2E/DX2 analytically !
! A21 A(15,5,16) 108.6169 calculate D2E/DX2 analytically !
! A22 A(1,7,6) 117.6649 calculate D2E/DX2 analytically !
! A23 A(1,7,8) 114.6733 calculate D2E/DX2 analytically !
! A24 A(6,7,8) 126.617 calculate D2E/DX2 analytically !
! A25 A(7,8,9) 122.9678 calculate D2E/DX2 analytically !
! A26 A(7,8,10) 118.9464 calculate D2E/DX2 analytically !
! A27 A(9,8,10) 114.3453 calculate D2E/DX2 analytically !
! D1 D(5,1,2,3) 18.7473 calculate D2E/DX2 analytically !
! D2 D(5,1,2,12) -164.3182 calculate D2E/DX2 analytically !
! D3 D(7,1,2,3) -88.6736 calculate D2E/DX2 analytically !
! D4 D(7,1,2,12) 88.2609 calculate D2E/DX2 analytically !
! D5 D(11,1,2,3) 152.5723 calculate D2E/DX2 analytically !
! D6 D(11,1,2,12) -30.4932 calculate D2E/DX2 analytically !
! D7 D(2,1,5,4) -22.0931 calculate D2E/DX2 analytically !
! D8 D(2,1,5,15) 94.2199 calculate D2E/DX2 analytically !
! D9 D(2,1,5,16) -143.9181 calculate D2E/DX2 analytically !
! D10 D(7,1,5,4) 75.195 calculate D2E/DX2 analytically !
! D11 D(7,1,5,15) -168.4919 calculate D2E/DX2 analytically !
! D12 D(7,1,5,16) -46.63 calculate D2E/DX2 analytically !
! D13 D(11,1,5,4) -155.944 calculate D2E/DX2 analytically !
! D14 D(11,1,5,15) -39.6309 calculate D2E/DX2 analytically !
! D15 D(11,1,5,16) 82.231 calculate D2E/DX2 analytically !
! D16 D(2,1,7,6) 100.2416 calculate D2E/DX2 analytically !
! D17 D(2,1,7,8) -68.852 calculate D2E/DX2 analytically !
! D18 D(5,1,7,6) -5.8472 calculate D2E/DX2 analytically !
! D19 D(5,1,7,8) -174.9407 calculate D2E/DX2 analytically !
! D20 D(11,1,7,6) -137.2868 calculate D2E/DX2 analytically !
! D21 D(11,1,7,8) 53.6196 calculate D2E/DX2 analytically !
! D22 D(1,2,3,4) -6.8495 calculate D2E/DX2 analytically !
! D23 D(1,2,3,13) 169.2179 calculate D2E/DX2 analytically !
! D24 D(12,2,3,4) 176.2777 calculate D2E/DX2 analytically !
! D25 D(12,2,3,13) -7.6548 calculate D2E/DX2 analytically !
! D26 D(2,3,4,5) -8.5759 calculate D2E/DX2 analytically !
! D27 D(2,3,4,14) 175.2596 calculate D2E/DX2 analytically !
! D28 D(13,3,4,5) 175.3937 calculate D2E/DX2 analytically !
! D29 D(13,3,4,14) -0.7708 calculate D2E/DX2 analytically !
! D30 D(3,4,5,1) 19.3483 calculate D2E/DX2 analytically !
! D31 D(3,4,5,15) -96.8928 calculate D2E/DX2 analytically !
! D32 D(3,4,5,16) 141.3189 calculate D2E/DX2 analytically !
! D33 D(14,4,5,1) -164.4136 calculate D2E/DX2 analytically !
! D34 D(14,4,5,15) 79.3453 calculate D2E/DX2 analytically !
! D35 D(14,4,5,16) -42.443 calculate D2E/DX2 analytically !
! D36 D(1,7,8,9) -22.9779 calculate D2E/DX2 analytically !
! D37 D(1,7,8,10) -179.9387 calculate D2E/DX2 analytically !
! D38 D(6,7,8,9) 169.073 calculate D2E/DX2 analytically !
! D39 D(6,7,8,10) 12.1122 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 -1.154609 0.730685 -0.622693
2 6 0 -1.265304 0.943297 0.830539
3 6 0 -2.274569 0.100121 1.341344
4 6 0 -2.914838 -0.518243 0.294345
5 6 0 -2.474720 0.059895 -1.017583
6 8 0 -0.502822 -1.614112 -0.532371
7 6 0 -0.089428 -0.454223 -0.445986
8 6 0 1.174178 -0.044275 0.030053
9 17 0 1.773243 1.594807 -0.142771
10 17 0 2.412039 -1.237484 0.260648
11 1 0 -0.793741 1.554115 -1.236506
12 1 0 -0.630298 1.603405 1.406349
13 1 0 -2.462131 -0.078902 2.393741
14 1 0 -3.684826 -1.276306 0.389954
15 1 0 -3.195609 0.820811 -1.354490
16 1 0 -2.364876 -0.688256 -1.804099
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.472868 0.000000
3 C 2.347203 1.410845 0.000000
4 C 2.345034 2.268163 1.374236 0.000000
5 C 1.532511 2.378790 2.367745 1.499701 0.000000
6 O 2.435376 2.996539 3.096529 2.775285 2.631751
7 C 1.603073 2.228287 2.876923 2.921495 2.506124
8 C 2.539663 2.750845 3.692450 4.124869 3.797743
9 Cl 3.090202 3.256465 4.563054 5.160829 4.600700
10 Cl 4.168328 4.313170 4.992132 5.375320 5.215120
11 H 1.088590 2.206387 3.309420 3.337248 2.259715
12 H 2.270144 1.081911 2.228837 3.310146 3.414639
13 H 3.385841 2.218307 1.083867 2.192129 3.414170
14 H 3.384592 3.312830 2.188268 1.084750 2.287127
15 H 2.170099 2.918121 2.938576 2.142558 1.100991
16 H 2.207682 3.288212 3.243995 2.175966 1.091056
6 7 8 9 10
6 O 0.000000
7 C 1.234382 0.000000
8 C 2.364960 1.411159 0.000000
9 Cl 3.953406 2.785679 1.753664 0.000000
10 Cl 3.044198 2.714805 1.734711 2.931327 0.000000
11 H 3.258543 2.270330 2.834030 2.790577 4.506830
12 H 3.758630 2.820907 2.804492 2.859520 4.317302
13 H 3.841600 3.719494 4.337161 5.212829 5.445175
14 H 3.330157 3.781733 5.025669 6.190121 6.098360
15 H 3.722342 3.478427 4.664801 5.172700 6.187969
16 H 2.437570 2.660245 4.037788 5.009632 5.232948
11 12 13 14 15
11 H 0.000000
12 H 2.648363 0.000000
13 H 4.316128 2.675951 0.000000
14 H 4.360622 4.319252 2.635132 0.000000
15 H 2.514085 3.849092 3.923864 2.771339 0.000000
16 H 2.796222 4.308996 4.242951 2.627154 1.780323
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 -1.154609 0.730685 -0.622693
2 6 0 -1.265304 0.943297 0.830539
3 6 0 -2.274569 0.100121 1.341344
4 6 0 -2.914838 -0.518243 0.294345
5 6 0 -2.474720 0.059895 -1.017583
6 8 0 -0.502822 -1.614112 -0.532371
7 6 0 -0.089428 -0.454223 -0.445986
8 6 0 1.174178 -0.044275 0.030053
9 17 0 1.773243 1.594807 -0.142771
10 17 0 2.412039 -1.237484 0.260648
11 1 0 -0.793741 1.554115 -1.236506
12 1 0 -0.630298 1.603405 1.406349
13 1 0 -2.462131 -0.078902 2.393741
14 1 0 -3.684826 -1.276306 0.389954
15 1 0 -3.195609 0.820811 -1.354490
16 1 0 -2.364876 -0.688256 -1.804099
---------------------------------------------------------------------
Rotational constants (GHZ): 1.7576139 0.7072920 0.5897929
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 678.6772642406 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= 1.61D-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.
EnCoef did 100 forward-backward iterations
EnCoef did 2 forward-backward iterations
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -1265.86143597 A.U. after 19 cycles
NFock= 19 Conv=0.51D-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
**** Warning!!: The smallest alpha delta epsilon is 0.91137298D-01
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=117582726.
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= 7.33D+02 2.47D+01.
AX will form 48 AO Fock derivatives at one time.
48 vectors produced by pass 1 Test12= 1.10D-14 1.96D-09 XBig12= 1.26D+02 2.16D+00.
48 vectors produced by pass 2 Test12= 1.10D-14 1.96D-09 XBig12= 1.34D+00 2.50D-01.
48 vectors produced by pass 3 Test12= 1.10D-14 1.96D-09 XBig12= 1.83D-02 3.33D-02.
48 vectors produced by pass 4 Test12= 1.10D-14 1.96D-09 XBig12= 3.41D-05 7.37D-04.
40 vectors produced by pass 5 Test12= 1.10D-14 1.96D-09 XBig12= 3.52D-08 2.07D-05.
8 vectors produced by pass 6 Test12= 1.10D-14 1.96D-09 XBig12= 3.96D-11 6.48D-07.
3 vectors produced by pass 7 Test12= 1.10D-14 1.96D-09 XBig12= 4.55D-14 3.08D-08.
InvSVY: IOpt=1 It= 1 EMax= 1.78D-14
Solved reduced A of dimension 291 with 51 vectors.
Isotropic polarizability for W= 0.000000 113.64 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 -- -101.56336-101.55221 -19.12152 -10.28924 -10.27110
Alpha occ. eigenvalues -- -10.24719 -10.24213 -10.22661 -10.21953 -10.21451
Alpha occ. eigenvalues -- -9.47943 -9.46821 -7.24350 -7.23359 -7.23340
Alpha occ. eigenvalues -- -7.23237 -7.22263 -7.22181 -1.02326 -0.90371
Alpha occ. eigenvalues -- -0.89368 -0.82936 -0.76078 -0.74192 -0.68180
Alpha occ. eigenvalues -- -0.59986 -0.56684 -0.54657 -0.52390 -0.49903
Alpha occ. eigenvalues -- -0.45324 -0.43384 -0.43034 -0.42145 -0.40133
Alpha occ. eigenvalues -- -0.39226 -0.38398 -0.37328 -0.35247 -0.33654
Alpha occ. eigenvalues -- -0.32287 -0.30609 -0.30388 -0.25464 -0.19923
Alpha virt. eigenvalues -- -0.10810 0.00255 0.01926 0.05478 0.05846
Alpha virt. eigenvalues -- 0.09048 0.12244 0.14112 0.14378 0.14745
Alpha virt. eigenvalues -- 0.16025 0.17861 0.18877 0.22009 0.26772
Alpha virt. eigenvalues -- 0.29445 0.31073 0.32295 0.34086 0.37879
Alpha virt. eigenvalues -- 0.40212 0.42194 0.43106 0.46678 0.47408
Alpha virt. eigenvalues -- 0.48365 0.49613 0.50611 0.52569 0.54147
Alpha virt. eigenvalues -- 0.54676 0.56443 0.57649 0.58675 0.59096
Alpha virt. eigenvalues -- 0.61051 0.63119 0.65134 0.66533 0.67948
Alpha virt. eigenvalues -- 0.69971 0.71331 0.74958 0.77701 0.81041
Alpha virt. eigenvalues -- 0.81835 0.82046 0.82281 0.83489 0.84459
Alpha virt. eigenvalues -- 0.85677 0.86576 0.87332 0.89664 0.91342
Alpha virt. eigenvalues -- 0.91610 0.92732 0.95358 0.97207 0.99649
Alpha virt. eigenvalues -- 1.01573 1.05406 1.07279 1.09681 1.10002
Alpha virt. eigenvalues -- 1.13048 1.16444 1.22717 1.23059 1.24251
Alpha virt. eigenvalues -- 1.29619 1.31824 1.36592 1.40466 1.44021
Alpha virt. eigenvalues -- 1.48303 1.50644 1.58062 1.64776 1.65280
Alpha virt. eigenvalues -- 1.74437 1.76184 1.80594 1.82487 1.85891
Alpha virt. eigenvalues -- 1.88198 1.90864 1.92459 1.96546 2.00578
Alpha virt. eigenvalues -- 2.02438 2.03956 2.04905 2.07176 2.10723
Alpha virt. eigenvalues -- 2.15909 2.17270 2.20111 2.26059 2.27813
Alpha virt. eigenvalues -- 2.33232 2.39668 2.43571 2.49763 2.53692
Alpha virt. eigenvalues -- 2.57211 2.59559 2.62120 2.64184 2.66226
Alpha virt. eigenvalues -- 2.77870 2.89289 2.91787 2.98847 3.04095
Alpha virt. eigenvalues -- 4.00907 4.05006 4.14781 4.28654 4.30724
Alpha virt. eigenvalues -- 4.32358 4.36138 4.45111 4.49340 4.61186
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.308999 0.403227 -0.052754 -0.054464 0.346201 -0.088743
2 C 0.403227 5.072112 0.487690 -0.046149 -0.072967 -0.024190
3 C -0.052754 0.487690 4.821820 0.585369 -0.057841 0.004602
4 C -0.054464 -0.046149 0.585369 4.940356 0.370909 0.021663
5 C 0.346201 -0.072967 -0.057841 0.370909 5.083457 0.000772
6 O -0.088743 -0.024190 0.004602 0.021663 0.000772 8.092699
7 C 0.239659 -0.046527 -0.009824 -0.010588 -0.034217 0.546013
8 C -0.131148 0.045924 -0.003817 -0.001211 0.007890 -0.085004
9 Cl 0.008671 -0.014890 0.001058 -0.000089 0.000546 0.002357
10 Cl 0.006591 -0.000887 0.000036 -0.000004 -0.000164 0.007979
11 H 0.360857 -0.033640 0.005590 0.004346 -0.031726 0.001916
12 H -0.038299 0.360253 -0.035806 0.005240 0.005106 -0.000024
13 H 0.005024 -0.047428 0.370998 -0.045924 0.006365 0.000100
14 H 0.004484 0.005942 -0.037244 0.362489 -0.040517 -0.000527
15 H -0.031407 0.000919 -0.002711 -0.032496 0.347664 0.001266
16 H -0.033554 0.005124 0.003182 -0.027627 0.364946 0.011253
7 8 9 10 11 12
1 C 0.239659 -0.131148 0.008671 0.006591 0.360857 -0.038299
2 C -0.046527 0.045924 -0.014890 -0.000887 -0.033640 0.360253
3 C -0.009824 -0.003817 0.001058 0.000036 0.005590 -0.035806
4 C -0.010588 -0.001211 -0.000089 -0.000004 0.004346 0.005240
5 C -0.034217 0.007890 0.000546 -0.000164 -0.031726 0.005106
6 O 0.546013 -0.085004 0.002357 0.007979 0.001916 -0.000024
7 C 4.650223 0.327512 -0.061804 -0.053214 -0.016642 -0.003207
8 C 0.327512 5.780656 0.186567 0.198292 -0.004693 -0.002082
9 Cl -0.061804 0.186567 16.915825 -0.064609 0.004385 0.004672
10 Cl -0.053214 0.198292 -0.064609 16.855669 -0.000050 0.000184
11 H -0.016642 -0.004693 0.004385 -0.000050 0.536178 -0.003063
12 H -0.003207 -0.002082 0.004672 0.000184 -0.003063 0.516076
13 H -0.000244 -0.000076 0.000014 0.000001 -0.000096 -0.002366
14 H 0.000276 -0.000008 0.000001 -0.000000 -0.000110 -0.000132
15 H 0.005040 -0.000030 -0.000029 0.000000 -0.002253 -0.000082
16 H -0.004941 0.000588 -0.000028 -0.000014 0.000584 -0.000135
13 14 15 16
1 C 0.005024 0.004484 -0.031407 -0.033554
2 C -0.047428 0.005942 0.000919 0.005124
3 C 0.370998 -0.037244 -0.002711 0.003182
4 C -0.045924 0.362489 -0.032496 -0.027627
5 C 0.006365 -0.040517 0.347664 0.364946
6 O 0.000100 -0.000527 0.001266 0.011253
7 C -0.000244 0.000276 0.005040 -0.004941
8 C -0.000076 -0.000008 -0.000030 0.000588
9 Cl 0.000014 0.000001 -0.000029 -0.000028
10 Cl 0.000001 -0.000000 0.000000 -0.000014
11 H -0.000096 -0.000110 -0.002253 0.000584
12 H -0.002366 -0.000132 -0.000082 -0.000135
13 H 0.557505 -0.003091 -0.000155 -0.000110
14 H -0.003091 0.539790 0.001035 -0.001256
15 H -0.000155 0.001035 0.571546 -0.028701
16 H -0.000110 -0.001256 -0.028701 0.513611
Mulliken charges:
1
1 C -0.253344
2 C -0.094513
3 C -0.080347
4 C -0.071818
5 C -0.296424
6 O -0.492130
7 C 0.472485
8 C -0.319359
9 Cl 0.017354
10 Cl 0.050189
11 H 0.178419
12 H 0.193664
13 H 0.159485
14 H 0.168869
15 H 0.170394
16 H 0.197077
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.074926
2 C 0.099151
3 C 0.079138
4 C 0.097051
5 C 0.071047
6 O -0.492130
7 C 0.472485
8 C -0.319359
9 Cl 0.017354
10 Cl 0.050189
APT charges:
1
1 C 0.066152
2 C 0.235320
3 C -0.197309
4 C 0.148314
5 C -0.011855
6 O -0.522395
7 C 0.023847
8 C 0.793256
9 Cl -0.339260
10 Cl -0.414785
11 H 0.007381
12 H 0.044885
13 H 0.052886
14 H 0.041300
15 H 0.007378
16 H 0.064885
Sum of APT charges = -0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 C 0.073533
2 C 0.280205
3 C -0.144424
4 C 0.189615
5 C 0.060408
6 O -0.522395
7 C 0.023847
8 C 0.793256
9 Cl -0.339260
10 Cl -0.414785
Electronic spatial extent (au): <R**2>= 1896.4688
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -4.0731 Y= 2.6333 Z= 0.5646 Tot= 4.8829
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -63.8519 YY= -74.1771 ZZ= -67.1372
XY= -0.0072 XZ= -0.8181 YZ= -1.1795
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 4.5368 YY= -5.7884 ZZ= 1.2515
XY= -0.0072 XZ= -0.8181 YZ= -1.1795
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -18.5135 YYY= 7.3647 ZZZ= 2.5635 XYY= 5.9015
XXY= -12.7267 XXZ= -0.3335 XZZ= -4.4823 YZZ= 0.7256
YYZ= 1.9442 XYZ= 2.1659
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1550.4446 YYYY= -548.9827 ZZZZ= -255.7021 XXXY= 29.9136
XXXZ= 7.3238 YYYX= 3.5469 YYYZ= -5.9571 ZZZX= -7.3898
ZZZY= 2.5989 XXYY= -344.4982 XXZZ= -303.2977 YYZZ= -135.6518
XXYZ= -10.6514 YYXZ= 2.2835 ZZXY= 1.4952
N-N= 6.786772642406D+02 E-N=-4.347803269647D+03 KE= 1.259826921917D+03
Exact polarizability: 177.967 -0.912 90.692 -2.752 2.724 72.258
Approx polarizability: 377.488 -14.307 176.721 -15.305 22.284 122.951
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 --- -0.0024 0.0018 0.0028 0.3818 2.2905 3.2188
Low frequencies --- 46.1593 92.7824 127.3964
Diagonal vibrational polarizability:
46.1645651 13.4956714 20.4079246
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 --- 46.1587 92.7822 127.3964 177.3610 249.1247
Reduced masses --- 9.4099 5.1602 4.7759 7.6896 8.8384
Force constants --- 0.0118 0.0262 0.0457 0.1425 0.3232
IR Intensities --- 3.4214 1.4075 1.2674 3.5557 4.2453
Coord Atom Element:
1 1 6 0.02873 0.02136 -0.04359 -0.13048 -0.09994
2 1 6 -0.00054 -0.12339 -0.00477 -0.06942 0.06774
3 1 6 0.05334 -0.07527 -0.14774 0.04366 0.04061
1 2 6 -0.21093 0.11425 0.00245 -0.18407 -0.23262
2 2 6 0.11731 -0.01409 0.16804 -0.01776 0.20144
3 2 6 -0.00022 -0.08903 -0.16616 0.03338 0.01064
1 3 6 -0.24857 -0.01560 0.14864 -0.22213 -0.14431
2 3 6 0.12915 0.18742 0.10667 0.02139 0.14555
3 3 6 -0.08266 0.02094 -0.00645 0.05114 0.05124
1 4 6 -0.04122 -0.18797 0.20016 -0.22023 0.06183
2 4 6 -0.00886 0.24093 -0.13955 -0.01197 -0.13038
3 4 6 -0.13961 0.11125 0.09999 0.07713 0.06665
1 5 6 0.10555 -0.04517 -0.01923 -0.08117 -0.08366
2 5 6 -0.05344 -0.05593 -0.16378 -0.20257 -0.02307
3 5 6 -0.10414 0.02758 0.01298 0.03809 0.06472
1 6 8 -0.08581 0.10807 -0.02752 0.24650 -0.18503
2 6 8 -0.01717 -0.12920 0.03433 0.04209 0.06623
3 6 8 0.39826 -0.11676 0.03020 -0.10060 -0.28427
1 7 6 0.01412 0.02865 -0.01727 0.03704 -0.04192
2 7 6 -0.03271 -0.11801 0.04626 0.10246 0.00640
3 7 6 0.25882 -0.05889 -0.05418 -0.01250 -0.08904
1 8 6 0.07720 -0.00380 -0.02574 0.03869 -0.00945
2 8 6 -0.03807 -0.04915 0.02393 0.12752 -0.13223
3 8 6 0.00612 0.02420 -0.05651 0.04100 -0.02906
1 9 17 -0.00038 -0.09893 0.01750 0.26984 0.04670
2 9 17 -0.00665 -0.00117 0.02347 0.03920 -0.17550
3 9 17 0.08083 0.12082 0.15324 -0.01764 0.00762
1 10 17 0.13850 0.08583 -0.09763 -0.09002 0.24523
2 10 17 -0.02546 0.02878 -0.04371 -0.02842 0.08937
3 10 17 -0.24605 -0.05270 -0.05258 -0.03597 0.07241
1 11 1 0.13931 0.02522 -0.11912 -0.23300 -0.15584
2 11 1 -0.06056 -0.17965 -0.06077 -0.02070 0.07239
3 11 1 0.03920 -0.15064 -0.26970 0.04066 0.01024
1 12 1 -0.24677 0.18098 -0.02957 -0.22622 -0.29224
2 12 1 0.11025 -0.01701 0.29785 0.04080 0.28490
3 12 1 0.05118 -0.16279 -0.27987 0.01594 -0.01279
1 13 1 -0.39911 -0.02278 0.24982 -0.29243 -0.17756
2 13 1 0.19878 0.33866 0.19579 0.12821 0.23703
3 13 1 -0.09786 0.04565 0.02660 0.05741 0.06141
1 14 1 0.00131 -0.35540 0.35454 -0.28284 0.24883
2 14 1 -0.05930 0.42258 -0.27865 0.05394 -0.31613
3 14 1 -0.20186 0.21200 0.23232 0.10793 0.09228
1 15 1 0.13337 0.05415 -0.13467 -0.08517 -0.16516
2 15 1 -0.07335 -0.04984 -0.24855 -0.30575 -0.02625
3 15 1 -0.21122 -0.17084 0.06896 -0.18715 0.22630
1 16 1 0.21702 -0.09163 -0.02614 0.04531 -0.10121
2 16 1 -0.07275 -0.22928 -0.18649 -0.33897 0.07269
3 16 1 -0.06816 0.18314 0.03670 0.18409 -0.02117
6 7 8 9 10
A A A A A
Frequencies --- 259.3498 321.3348 370.3649 402.8129 447.6169
Reduced masses --- 8.0494 11.6446 5.9222 2.6903 8.0650
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1 10 17 0.00006 0.00079 0.00013 0.00037 0.00017
2 10 17 -0.00015 -0.00089 -0.00026 -0.00033 -0.00040
3 10 17 -0.00002 -0.00026 -0.00012 -0.00012 0.00020
1 11 1 -0.26709 0.40678 -0.02944 -0.00253 -0.07878
2 11 1 -0.15970 0.08451 -0.12993 -0.03404 0.01675
3 11 1 -0.38026 0.17956 -0.24808 -0.09805 -0.05647
1 12 1 0.18648 0.21905 0.02477 0.04905 0.22873
2 12 1 0.11023 0.17704 0.01593 0.02663 0.13215
3 12 1 -0.36705 -0.37523 -0.28070 -0.14541 -0.32515
1 13 1 0.25568 0.29074 -0.33956 -0.08596 0.28054
2 13 1 0.24927 0.23931 -0.31705 -0.08704 0.26840
3 13 1 0.08316 0.08547 -0.20668 -0.07770 -0.16181
1 14 1 0.03380 0.02249 -0.08664 -0.04180 0.08863
2 14 1 0.00344 0.02946 -0.06862 -0.02289 0.10931
3 14 1 0.38047 0.33522 -0.31608 -0.14681 -0.50282
1 15 1 -0.22677 0.20322 -0.05406 0.04034 0.04541
2 15 1 -0.15487 0.08229 -0.21926 0.34306 -0.00696
3 15 1 0.08552 -0.11742 -0.38398 0.56779 -0.15554
1 16 1 -0.32932 0.27520 -0.29158 0.45975 0.06697
2 16 1 -0.22220 0.22840 0.20629 -0.35354 0.19011
3 16 1 0.17008 -0.09358 -0.22022 0.34509 -0.22279
36 37 38 39 40
A A A A A
Frequencies --- 1673.0004 3028.2065 3152.2226 3168.7734 3231.7031
Reduced masses --- 11.6661 1.0720 1.0904 1.0888 1.0882
Force constants --- 19.2384 5.7916 6.3835 6.4415 6.6962
IR Intensities --- 143.7789 14.5755 2.3636 3.3737 3.5389
Coord Atom Element:
1 1 6 -0.04699 0.00081 -0.00117 -0.02966 0.00059
2 1 6 -0.01774 0.00093 -0.00322 -0.06355 0.00092
3 1 6 0.01452 -0.00183 0.00240 0.04911 -0.00045
1 2 6 0.05768 0.00033 0.00015 0.00256 0.00438
2 2 6 0.01812 0.00056 -0.00014 0.00177 0.00483
3 2 6 -0.02734 -0.00041 0.00036 0.00017 0.00581
1 3 6 -0.06286 -0.00092 0.00029 0.00028 0.01154
2 3 6 -0.05941 -0.00072 -0.00014 -0.00006 0.01047
3 3 6 -0.03571 -0.00007 0.00028 -0.00018 -0.05594
1 4 6 0.00581 -0.00001 0.00253 -0.00013 -0.04404
2 4 6 0.03080 -0.00122 0.00180 -0.00027 -0.04331
3 4 6 0.05944 0.00079 0.00021 -0.00027 0.00624
1 5 6 0.00890 0.05119 0.01596 0.00182 0.00057
2 5 6 0.00475 -0.04490 -0.06408 0.00273 -0.00110
3 5 6 0.00672 0.03447 -0.05583 0.00401 -0.00289
1 6 8 -0.15798 0.00010 0.00072 0.00001 -0.00009
2 6 8 -0.44782 0.00022 0.00049 0.00044 -0.00002
3 6 8 -0.03281 0.00006 0.00032 0.00011 -0.00000
1 7 6 0.37146 -0.00070 -0.00059 -0.00006 0.00044
2 7 6 0.68737 -0.00033 -0.00132 -0.00042 0.00003
3 7 6 0.06583 -0.00030 -0.00013 0.00004 0.00012
1 8 6 -0.14870 -0.00006 0.00007 -0.00032 -0.00028
2 8 6 -0.05353 0.00005 0.00003 -0.00045 -0.00000
3 8 6 -0.00672 0.00013 0.00000 -0.00009 -0.00009
1 9 17 -0.00113 0.00002 -0.00000 -0.00007 0.00002
2 9 17 -0.00019 0.00002 0.00001 0.00013 0.00003
3 9 17 -0.00456 0.00000 0.00001 -0.00007 -0.00001
1 10 17 0.00821 0.00002 -0.00002 0.00002 0.00001
2 10 17 -0.00415 -0.00000 0.00002 0.00000 -0.00001
3 10 17 -0.00108 -0.00001 -0.00000 0.00003 0.00000
1 11 1 0.16977 -0.00852 0.01557 0.33450 -0.00355