Skip to content

Instantly share code, notes, and snippets.

@diphosphane

diphosphane/freq.out Secret

Created Jul 17, 2020
Star
Embed
What would you like to do?
Learn more about clone URLs
Download ZIP
Raw
freq.out
Entering Gaussian System, Link 0=g16
Input=freq.com
Output=freq.log
Initial command:
/share/apps/g16-avx2/l1.exe "/tmp/43020.tmpdir/scr/Gau-245029.inp" -scrdir="/tmp/43020.tmpdir/scr/"
Entering Link 1 = /share/apps/g16-avx2/l1.exe PID= 245030.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
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 A.03,
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-G16RevA.03 25-Dec-2016
19-Apr-2020
******************************************
%nprocs=18
Will use up to 18 processors via shared memory.
----------------------
# B3LYP/def2TZVPP freq
----------------------
1/10=4,30=1,38=1/1,3;
2/12=2,17=6,18=5,40=1/2;
3/5=44,7=202,11=2,25=1,30=1,71=2,74=-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=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
-------------------------------
benzene freq at B3LYP/def2TZVPP
-------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 1.3911 0.
C 1.20473 0.69555 0.
C 1.20473 -0.69555 0.
C 0. -1.3911 0.
C -1.20473 -0.69555 0.
C -1.20473 0.69555 0.
H 0. 2.4733 0.
H 2.14194 1.23665 0.
H 2.14194 -1.23665 0.
H 0. -2.4733 0.
H -2.14194 -1.23665 0.
H -2.14194 1.23665 0.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
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 0.000000 1.391104 0.000000
2 6 0 1.204731 0.695552 0.000000
3 6 0 1.204731 -0.695552 0.000000
4 6 0 0.000000 -1.391104 0.000000
5 6 0 -1.204731 -0.695552 0.000000
6 6 0 -1.204731 0.695552 0.000000
7 1 0 0.000000 2.473302 0.000000
8 1 0 2.141942 1.236651 0.000000
9 1 0 2.141942 -1.236651 0.000000
10 1 0 0.000000 -2.473302 0.000000
11 1 0 -2.141942 -1.236651 0.000000
12 1 0 -2.141942 1.236651 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.391104 0.000000
3 C 2.409463 1.391104 0.000000
4 C 2.782208 2.409463 1.391104 0.000000
5 C 2.409463 2.782207 2.409462 1.391104 0.000000
6 C 1.391104 2.409462 2.782207 2.409463 1.391104
7 H 1.082198 2.147504 3.390135 3.864406 3.390135
8 H 2.147503 1.082198 2.147504 3.390134 3.864405
9 H 3.390134 2.147504 1.082198 2.147503 3.390134
10 H 3.864406 3.390135 2.147504 1.082198 2.147504
11 H 3.390134 3.864405 3.390134 2.147503 1.082198
12 H 2.147503 3.390134 3.864405 3.390134 2.147504
6 7 8 9 10
6 C 0.000000
7 H 2.147504 0.000000
8 H 3.390134 2.473302 0.000000
9 H 3.864405 4.283885 2.473302 0.000000
10 H 3.390135 4.946604 4.283885 2.473302 0.000000
11 H 2.147504 4.283885 4.946603 4.283884 2.473302
12 H 1.082198 2.473302 4.283884 4.946603 4.283885
11 12
11 H 0.000000
12 H 2.473302 0.000000
Stoichiometry C6H6
Framework group D6H[3C2'(HC.CH)]
Deg. of freedom 2
Full point group D6H NOp 24
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 1.391104 -0.000000
2 6 0 1.204731 0.695552 -0.000000
3 6 0 1.204731 -0.695552 -0.000000
4 6 0 -0.000000 -1.391104 -0.000000
5 6 0 -1.204731 -0.695552 -0.000000
6 6 0 -1.204731 0.695552 -0.000000
7 1 0 0.000000 2.473302 -0.000000
8 1 0 2.141942 1.236651 -0.000000
9 1 0 2.141942 -1.236651 -0.000000
10 1 0 -0.000000 -2.473302 -0.000000
11 1 0 -2.141942 -1.236651 -0.000000
12 1 0 -2.141942 1.236651 -0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 5.7324293 5.7324293 2.8662146
Standard basis: def2TZVPP (5D, 7F)
There are 61 symmetry adapted cartesian basis functions of AG symmetry.
There are 47 symmetry adapted cartesian basis functions of B1G symmetry.
There are 19 symmetry adapted cartesian basis functions of B2G symmetry.
There are 26 symmetry adapted cartesian basis functions of B3G symmetry.
There are 19 symmetry adapted cartesian basis functions of AU symmetry.
There are 26 symmetry adapted cartesian basis functions of B1U symmetry.
There are 61 symmetry adapted cartesian basis functions of B2U symmetry.
There are 47 symmetry adapted cartesian basis functions of B3U symmetry.
There are 52 symmetry adapted basis functions of AG symmetry.
There are 41 symmetry adapted basis functions of B1G symmetry.
There are 18 symmetry adapted basis functions of B2G symmetry.
There are 24 symmetry adapted basis functions of B3G symmetry.
There are 18 symmetry adapted basis functions of AU symmetry.
There are 24 symmetry adapted basis functions of B1U symmetry.
There are 52 symmetry adapted basis functions of B2U symmetry.
There are 41 symmetry adapted basis functions of B3U symmetry.
270 basis functions, 408 primitive gaussians, 306 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 204.0066959551 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+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.
PrsmSu: requested number of processors reduced to: 13 ShMem 1 Linda.
24 Symmetry operations used in ECPInt.
ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12180.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 270 RedAO= T EigKep= 1.01D-05 NBF= 52 41 18 24 18 24 52 41
NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 52 41 18 24 18 24 52 41
ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 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.
Initial guess orbital symmetries:
Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U)
(E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U)
(A2U) (E2G) (E2G) (E1G) (E1G)
Virtual (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G)
(B1U) (A1G) (E2G) (E2G) (A2U) (E1U) (E1U) (B2U)
(E1U) (E1U) (E1G) (E1G) (A1G) (E2G) (E2G) (E2U)
(E2U) (B1U) (B2G) (E1U) (E1U) (A2U) (E2G) (E2G)
(A2G) (A1G) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G)
(B1U) (B1G) (E1U) (E1U) (E1G) (E1G) (E2U) (E2U)
(A1G) (E2G) (E2G) (B2U) (A1G) (B1U) (E2G) (E2G)
(A2U) (E2U) (E2U) (B2G) (E1U) (E1U) (E1U) (E1U)
(E1G) (E1G) (E1U) (E1U) (A1G) (A2G) (E2G) (E2G)
(E1G) (E1G) (B2U) (E1U) (E1U) (E2G) (E2G) (A2U)
(B1U) (E2U) (E2U) (A1G) (E2G) (E2G) (E1G) (E1G)
(B2G) (E1U) (E1U) (B1U) (A1U) (E2U) (E2U) (E1U)
(E1U) (E2G) (E2G) (B2U) (A1G) (E2G) (E2G) (B1U)
(A2G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1G) (B1U)
(E1U) (E1U) (E2G) (E2G) (A2U) (A1G) (B2U) (E2U)
(E2U) (E1G) (E1G) (A2U) (A1G) (E1G) (E1G) (E2G)
(E2G) (E1U) (E1U) (A2U) (E1G) (E1G) (A1G) (B2U)
(B1U) (E1U) (E1U) (E2U) (E2U) (E2G) (E2G) (E1U)
(E1U) (E2U) (E2U) (B1G) (E2G) (E2G) (A2G) (A1U)
(E1U) (E1U) (B2G) (B1U) (E2U) (E2U) (E2G) (E2G)
(E1G) (E1G) (A1G) (E1U) (E1U) (B1U) (E2G) (E2G)
(B2G) (B1G) (A2G) (B2U) (E1U) (E1U) (A1G) (E1G)
(E1G) (B1U) (A1U) (A2U) (E2U) (E2U) (E2G) (E2G)
(E1G) (E1G) (E1U) (E1U) (A2G) (A1G) (E2U) (E2U)
(E2G) (E2G) (B2U) (E1G) (E1G) (B2G) (E2U) (E2U)
(E1U) (E1U) (B1U) (E2G) (E2G) (E2G) (E2G) (B2G)
(A2U) (E1U) (E1U) (E1U) (E1U) (A1G) (E2G) (E2G)
(E1G) (E1G) (A1U) (B1U) (B2U) (E2U) (E2U) (A2G)
(E1U) (E1U) (A1G) (E2G) (E2G) (E1U) (E1U) (B1U)
(B2G) (E2G) (E2G) (A2G) (E2G) (E2G) (B1U) (E1U)
(E1U) (B1U) (A2G) (A1G) (E1U) (E1U) (E2G) (E2G)
(B1U)
The electronic state of the initial guess is 1-A1G.
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) = -232.340001919 A.U. after 12 cycles
NFock= 12 Conv=0.34D-08 -V/T= 2.0054
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 270
NBasis= 270 NAE= 21 NBE= 21 NFC= 0 NFV= 0
NROrb= 270 NOA= 21 NOB= 21 NVA= 249 NVB= 249
**** Warning!!: The largest alpha MO coefficient is 0.77786110D+02
PrsmSu: requested number of processors reduced to: 13 ShMem 1 Linda.
24 Symmetry operations used in ECPInt.
ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12180.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Number of processors reduced to 7 by ecpmxn.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 13 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=111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
CalDSu exits because no D1Ps are significant.
There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9.
9 vectors produced by pass 0 Test12= 5.81D-14 1.11D-08 XBig12= 9.55D+01 5.96D+00.
AX will form 9 AO Fock derivatives at one time.
9 vectors produced by pass 1 Test12= 5.81D-14 1.11D-08 XBig12= 3.75D+01 1.97D+00.
9 vectors produced by pass 2 Test12= 5.81D-14 1.11D-08 XBig12= 2.63D+00 4.42D-01.
9 vectors produced by pass 3 Test12= 5.81D-14 1.11D-08 XBig12= 4.90D-02 4.45D-02.
9 vectors produced by pass 4 Test12= 5.81D-14 1.11D-08 XBig12= 6.51D-04 6.27D-03.
9 vectors produced by pass 5 Test12= 5.81D-14 1.11D-08 XBig12= 3.68D-06 4.24D-04.
9 vectors produced by pass 6 Test12= 5.81D-14 1.11D-08 XBig12= 2.60D-08 4.14D-05.
5 vectors produced by pass 7 Test12= 5.81D-14 1.11D-08 XBig12= 2.86D-10 2.85D-06.
5 vectors produced by pass 8 Test12= 5.81D-14 1.11D-08 XBig12= 2.08D-12 2.83D-07.
2 vectors produced by pass 9 Test12= 5.81D-14 1.11D-08 XBig12= 9.60D-15 2.02D-08.
InvSVY: IOpt=1 It= 1 EMax= 1.78D-15
Solved reduced A of dimension 75 with 9 vectors.
Isotropic polarizability for W= 0.000000 65.35 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 (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U)
(E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U)
(A2U) (E2G) (E2G) (E1G) (E1G)
Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U)
(B2G) (A1G) (A2U) (B2U) (E2G) (E2G) (E1U) (E1U)
(E1G) (E1G) (E1U) (E1U) (A1G) (E2U) (E2U) (E2G)
(E2G) (B1U) (B2G) (E1U) (E1U) (E2G) (E2G) (A1G)
(A2U) (A2G) (B1U) (E2G) (E2G) (E1U) (E1U) (E1U)
(E1U) (B1G) (A2G) (E1G) (E1G) (B1U) (E2G) (E2G)
(E2U) (E2U) (A1G) (B2U) (A1G) (B1U) (A2U) (E2G)
(E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1U) (E1U)
(E1G) (E1G) (A2G) (E1U) (E1U) (E2G) (E2G) (A1G)
(B2U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G) (E2U)
(E2U) (B1U) (A2U) (A1G) (E2G) (E2G) (B2G) (E1G)
(E1G) (E1U) (E1U) (A1U) (B1U) (E2U) (E2U) (E1U)
(E1U) (E2G) (E2G) (B1U) (A1G) (E2G) (E2G) (B2U)
(A2G) (E1U) (E1U) (B2G) (B1U) (E2G) (E2G) (B1G)
(E1U) (E1U) (E2G) (E2G) (A2U) (A1G) (B2U) (E2U)
(E2U) (A2U) (E1G) (E1G) (A1G) (E1G) (E1G) (E2G)
(E2G) (E1U) (E1U) (A2U) (E1G) (E1G) (B1U) (A1G)
(E1U) (E1U) (B2U) (E2U) (E2U) (E2G) (E2G) (E1U)
(E1U) (E2U) (E2U) (B1G) (E2G) (E2G) (A2G) (E1U)
(E1U) (E2U) (E2U) (A1U) (B2G) (B1U) (E2G) (E2G)
(E1G) (E1G) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U)
(B2G) (B1G) (A2G) (B2U) (A1G) (E1U) (E1U) (A1U)
(E1G) (E1G) (A2U) (B1U) (E2U) (E2U) (E2G) (E2G)
(E1G) (E1G) (E1U) (E1U) (A2G) (E2U) (E2U) (A1G)
(E2G) (E2G) (B2U) (E1G) (E1G) (B2G) (E2U) (E2U)
(E2G) (E2G) (E1U) (E1U) (B1U) (E2G) (E2G) (B2G)
(A2U) (E1U) (E1U) (E1U) (E1U) (A1G) (E1G) (E1G)
(B1U) (E2G) (E2G) (A1U) (B2U) (E2U) (E2U) (A2G)
(E1U) (E1U) (A1G) (E2G) (E2G) (E1U) (E1U) (B2G)
(B1U) (E2G) (E2G) (A2G) (E2G) (E2G) (B1U) (E1U)
(E1U) (B1U) (A2G) (A1G) (E1U) (E1U) (E2G) (E2G)
(B1U)
The electronic state is 1-A1G.
Alpha occ. eigenvalues -- -10.17739 -10.17716 -10.17716 -10.17657 -10.17657
Alpha occ. eigenvalues -- -10.17630 -0.85846 -0.74965 -0.74965 -0.60646
Alpha occ. eigenvalues -- -0.60646 -0.52870 -0.46441 -0.45173 -0.42605
Alpha occ. eigenvalues -- -0.42605 -0.37346 -0.34871 -0.34871 -0.25958
Alpha occ. eigenvalues -- -0.25958
Alpha virt. eigenvalues -- -0.01478 -0.01478 0.04510 0.07802 0.07802
Alpha virt. eigenvalues -- 0.10480 0.10480 0.12666 0.13950 0.14700
Alpha virt. eigenvalues -- 0.20518 0.20848 0.21516 0.21516 0.22857
Alpha virt. eigenvalues -- 0.22857 0.24574 0.24574 0.26826 0.26826
Alpha virt. eigenvalues -- 0.32564 0.32575 0.32575 0.35601 0.35601
Alpha virt. eigenvalues -- 0.38084 0.40274 0.41659 0.41659 0.43555
Alpha virt. eigenvalues -- 0.43555 0.43627 0.44472 0.46048 0.48942
Alpha virt. eigenvalues -- 0.48996 0.48996 0.50295 0.50295 0.63410
Alpha virt. eigenvalues -- 0.63410 0.65000 0.66718 0.66890 0.66890
Alpha virt. eigenvalues -- 0.68421 0.75065 0.75065 0.75870 0.75870
Alpha virt. eigenvalues -- 0.79445 0.80685 0.87340 0.89124 0.92717
Alpha virt. eigenvalues -- 0.94517 0.94517 0.98164 0.98164 0.98435
Alpha virt. eigenvalues -- 0.99506 0.99506 1.08159 1.08159 1.08630
Alpha virt. eigenvalues -- 1.08630 1.17529 1.17723 1.17723 1.18848
Alpha virt. eigenvalues -- 1.18848 1.20278 1.25179 1.27747 1.27747
Alpha virt. eigenvalues -- 1.28407 1.28407 1.34063 1.34063 1.36132
Alpha virt. eigenvalues -- 1.36132 1.36238 1.40871 1.46110 1.47000
Alpha virt. eigenvalues -- 1.47000 1.48117 1.50309 1.50309 1.57611
Alpha virt. eigenvalues -- 1.57611 1.58146 1.59048 1.65614 1.65614
Alpha virt. eigenvalues -- 1.77088 1.77088 1.78392 1.78392 1.88754
Alpha virt. eigenvalues -- 1.89439 1.90946 1.90946 1.92443 1.95681
Alpha virt. eigenvalues -- 2.02010 2.02010 2.08726 2.26700 2.27002
Alpha virt. eigenvalues -- 2.27002 2.28925 2.35802 2.35802 2.36580
Alpha virt. eigenvalues -- 2.36580 2.47230 2.52777 2.59858 2.62522
Alpha virt. eigenvalues -- 2.62522 2.68305 2.69071 2.69071 2.74586
Alpha virt. eigenvalues -- 2.76228 2.76228 2.80174 2.80174 2.81160
Alpha virt. eigenvalues -- 2.81160 2.89915 2.90680 2.90680 2.99759
Alpha virt. eigenvalues -- 3.02049 3.02629 3.02629 3.03464 3.04301
Alpha virt. eigenvalues -- 3.04301 3.05491 3.05491 3.11218 3.11218
Alpha virt. eigenvalues -- 3.11759 3.11759 3.13566 3.17397 3.17397
Alpha virt. eigenvalues -- 3.22587 3.29350 3.29350 3.30742 3.30742
Alpha virt. eigenvalues -- 3.31398 3.31442 3.32272 3.39308 3.39308
Alpha virt. eigenvalues -- 3.40582 3.40582 3.42754 3.49688 3.49688
Alpha virt. eigenvalues -- 3.52771 3.52771 3.53913 3.57835 3.60113
Alpha virt. eigenvalues -- 3.67927 3.74209 3.74458 3.75345 3.75345
Alpha virt. eigenvalues -- 3.77051 3.77207 3.77207 3.79354 3.79733
Alpha virt. eigenvalues -- 3.81445 3.81445 3.86716 3.86716 3.88516
Alpha virt. eigenvalues -- 3.88516 3.97164 3.97164 4.04650 4.08579
Alpha virt. eigenvalues -- 4.08579 4.12460 4.13410 4.13410 4.18660
Alpha virt. eigenvalues -- 4.22369 4.22369 4.22426 4.26676 4.26676
Alpha virt. eigenvalues -- 4.30118 4.30118 4.30368 4.30368 4.30393
Alpha virt. eigenvalues -- 4.47550 4.47550 4.55073 4.59355 4.64045
Alpha virt. eigenvalues -- 4.64045 4.64916 4.64916 4.67356 4.75624
Alpha virt. eigenvalues -- 4.75624 4.75871 4.77212 4.77212 4.81197
Alpha virt. eigenvalues -- 4.87312 4.98741 4.98741 5.05471 5.12033
Alpha virt. eigenvalues -- 5.12033 5.19314 5.19601 5.19601 5.33195
Alpha virt. eigenvalues -- 5.33195 5.44433 5.44592 5.53105 5.53105
Alpha virt. eigenvalues -- 5.58640 5.77141 5.77141 5.81292 6.16268
Alpha virt. eigenvalues -- 6.16268 6.20512 6.79842 22.40153 23.14454
Alpha virt. eigenvalues -- 23.14454 23.24055 23.24055 24.10332
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.842951 0.540271 -0.067268 -0.025071 -0.067268 0.540271
2 C 0.540271 4.842951 0.540271 -0.067268 -0.025071 -0.067268
3 C -0.067268 0.540271 4.842951 0.540271 -0.067268 -0.025071
4 C -0.025071 -0.067268 0.540271 4.842951 0.540271 -0.067268
5 C -0.067268 -0.025071 -0.067268 0.540271 4.842951 0.540271
6 C 0.540271 -0.067268 -0.025071 -0.067268 0.540271 4.842951
7 H 0.405077 -0.026470 0.004598 0.000136 0.004598 -0.026470
8 H -0.026470 0.405077 -0.026470 0.004598 0.000136 0.004598
9 H 0.004598 -0.026470 0.405077 -0.026470 0.004598 0.000136
10 H 0.000136 0.004598 -0.026470 0.405077 -0.026470 0.004598
11 H 0.004598 0.000136 0.004598 -0.026470 0.405077 -0.026470
12 H -0.026470 0.004598 0.000136 0.004598 -0.026470 0.405077
7 8 9 10 11 12
1 C 0.405077 -0.026470 0.004598 0.000136 0.004598 -0.026470
2 C -0.026470 0.405077 -0.026470 0.004598 0.000136 0.004598
3 C 0.004598 -0.026470 0.405077 -0.026470 0.004598 0.000136
4 C 0.000136 0.004598 -0.026470 0.405077 -0.026470 0.004598
5 C 0.004598 0.000136 0.004598 -0.026470 0.405077 -0.026470
6 C -0.026470 0.004598 0.000136 0.004598 -0.026470 0.405077
7 H 0.521010 -0.003559 -0.000409 0.000102 -0.000409 -0.003559
8 H -0.003559 0.521010 -0.003559 -0.000409 0.000102 -0.000409
9 H -0.000409 -0.003559 0.521010 -0.003559 -0.000409 0.000102
10 H 0.000102 -0.000409 -0.003559 0.521010 -0.003559 -0.000409
11 H -0.000409 0.000102 -0.000409 -0.003559 0.521010 -0.003559
12 H -0.003559 -0.000409 0.000102 -0.000409 -0.003559 0.521010
Mulliken charges:
1
1 C -0.125356
2 C -0.125356
3 C -0.125356
4 C -0.125356
5 C -0.125356
6 C -0.125356
7 H 0.125356
8 H 0.125356
9 H 0.125356
10 H 0.125356
11 H 0.125356
12 H 0.125356
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.000000
2 C -0.000000
3 C -0.000000
4 C -0.000000
5 C -0.000000
6 C -0.000000
APT charges:
1
1 C -0.030258
2 C -0.030256
3 C -0.030256
4 C -0.030258
5 C -0.030256
6 C -0.030256
7 H 0.030251
8 H 0.030254
9 H 0.030254
10 H 0.030251
11 H 0.030254
12 H 0.030254
Sum of APT charges = -0.00002
APT charges with hydrogens summed into heavy atoms:
1
1 C -0.000007
2 C -0.000002
3 C -0.000002
4 C -0.000007
5 C -0.000002
6 C -0.000002
Electronic spatial extent (au): <R**2>= 457.3545
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -32.2326 YY= -32.2326 ZZ= -39.7779
XY= 0.0000 XZ= -0.0000 YZ= -0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5151 YY= 2.5151 ZZ= -5.0302
XY= 0.0000 XZ= -0.0000 YZ= -0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= -0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -275.8227 YYYY= -275.8227 ZZZZ= -47.7411 XXXY= 0.0000
XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000
ZZZY= -0.0000 XXYY= -91.9409 XXZZ= -63.9263 YYZZ= -63.9263
XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000
N-N= 2.040066959551D+02 E-N=-9.464658880162D+02 KE= 2.310903151634D+02
Symmetry AG KE= 7.445059818018D+01
Symmetry B1G KE= 3.768158046588D+01
Symmetry B2G KE= 2.232137769061D+00
Symmetry B3G KE= 2.232137769061D+00
Symmetry AU KE= 5.071301439764D-16
Symmetry B1U KE= 1.875180744107D+00
Symmetry B2U KE= 7.206558575042D+01
Symmetry B3U KE= 4.055309448466D+01
Exact polarizability: 78.412 -0.000 78.413 0.000 0.000 39.219
Approx polarizability: 129.173 0.000 129.173 -0.000 -0.000 60.650
PrsmSu: requested number of processors reduced to: 13 ShMem 1 Linda.
PrsmSu: requested number of processors reduced to: 13 ShMem 1 Linda.
24 Symmetry operations used in ECPInt.
ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12180.
LDataN: DoStor=T MaxTD1= 8 Len= 415
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
CoulSu: requested number of processors reduced to: 13 ShMem 1 Linda.
Full mass-weighted force constant matrix:
Low frequencies --- -9.1177 -9.1177 -0.0043 -0.0043 -0.0007 2.5982
Low frequencies --- 413.9074 413.9074 624.2733
Diagonal vibrational polarizability:
0.3044467 0.3044636 6.2464185
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
E2U E2U E2G
Frequencies -- 413.9074 413.9074 624.2733
Red. masses -- 2.8580 2.8580 6.0803
Frc consts -- 0.2885 0.2885 1.3961
IR Inten -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.23 0.00 -0.00 -0.07 -0.16 -0.00 0.00
2 6 -0.00 0.00 -0.06 0.00 0.00 0.23 -0.23 -0.22 0.00
3 6 -0.00 0.00 -0.17 -0.00 0.00 -0.16 0.23 -0.22 -0.00
4 6 -0.00 -0.00 0.23 -0.00 0.00 -0.07 0.16 0.00 0.00
5 6 0.00 -0.00 -0.06 -0.00 -0.00 0.23 0.23 0.22 0.00
6 6 0.00 -0.00 -0.17 0.00 -0.00 -0.16 -0.23 0.22 -0.00
7 1 -0.00 0.00 0.51 -0.00 -0.00 -0.14 0.22 -0.00 -0.00
8 1 -0.00 -0.00 -0.13 0.00 0.00 0.51 -0.32 -0.06 0.00
9 1 -0.00 0.00 -0.38 -0.00 0.00 -0.37 0.33 -0.06 -0.00
10 1 0.00 -0.00 0.51 0.00 0.00 -0.14 -0.22 0.00 -0.00
11 1 0.00 0.00 -0.13 -0.00 -0.00 0.51 0.32 0.06 0.00
12 1 0.00 -0.00 -0.38 0.00 -0.00 -0.37 -0.33 0.06 -0.00
4 5 6
E2G A2U B2G
Frequencies -- 624.2733 690.9090 724.7000
Red. masses -- 6.0803 1.0848 3.5806
Frc consts -- 1.3961 0.3051 1.1080
IR Inten -- 0.0000 110.8000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 0.36 -0.00 0.00 0.00 -0.03 -0.00 0.00 0.20
2 6 -0.23 0.02 0.00 0.00 0.00 -0.03 -0.00 -0.00 -0.20
3 6 -0.22 -0.03 0.00 0.00 -0.00 -0.03 0.00 -0.00 0.20
4 6 0.00 -0.36 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 -0.20
5 6 0.23 -0.02 0.00 -0.00 -0.00 -0.03 -0.00 -0.00 0.20
6 6 0.22 0.03 0.00 -0.00 0.00 -0.03 0.00 -0.00 -0.20
7 1 0.00 0.36 -0.00 -0.00 0.00 0.41 0.00 0.00 0.36
8 1 -0.06 -0.26 0.00 0.00 0.00 0.41 -0.00 -0.00 -0.36
9 1 -0.05 0.26 0.00 0.00 -0.00 0.41 0.00 -0.00 0.36
10 1 -0.00 -0.36 -0.00 0.00 -0.00 0.41 -0.00 0.00 -0.36
11 1 0.06 0.26 0.00 -0.00 -0.00 0.41 -0.00 -0.00 0.36
12 1 0.05 -0.26 0.00 -0.00 0.00 0.41 0.00 -0.00 -0.36
7 8 9
E1G E1G E2U
Frequencies -- 867.4804 867.4804 989.3000
Red. masses -- 1.2476 1.2476 1.3780
Frc consts -- 0.5531 0.5531 0.7946
IR Inten -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 -0.08 -0.00 0.00 -0.02 -0.00 0.00 -0.11
2 6 0.00 -0.00 -0.02 0.00 0.00 -0.08 -0.00 0.00 0.04
3 6 -0.00 -0.00 0.06 0.00 -0.00 -0.06 -0.00 -0.00 0.06
4 6 0.00 0.00 0.08 -0.00 0.00 0.02 0.00 -0.00 -0.11
5 6 0.00 -0.00 0.02 0.00 0.00 0.08 0.00 -0.00 0.04
6 6 -0.00 -0.00 -0.06 0.00 -0.00 0.06 0.00 0.00 0.06
7 1 0.00 0.00 0.56 -0.00 0.00 0.13 0.00 0.00 0.56
8 1 0.00 -0.00 0.16 0.00 0.00 0.55 0.00 -0.00 -0.22
9 1 -0.00 -0.00 -0.39 -0.00 -0.00 0.42 0.00 0.00 -0.34
10 1 0.00 0.00 -0.56 -0.00 0.00 -0.13 -0.00 -0.00 0.56
11 1 0.00 -0.00 -0.16 0.00 0.00 -0.55 -0.00 0.00 -0.22
12 1 -0.00 -0.00 0.39 -0.00 -0.00 -0.42 -0.00 -0.00 -0.34
10 11 12
E2U A1G B2G
Frequencies -- 989.3000 1015.0661 1019.6833
Red. masses -- 1.3780 6.0408 1.2558
Frc consts -- 0.7946 3.6672 0.7693
IR Inten -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.01 0.00 0.28 0.00 0.00 -0.00 -0.06
2 6 0.00 0.00 -0.10 0.24 0.14 0.00 0.00 0.00 0.06
3 6 -0.00 0.00 0.08 0.24 -0.14 0.00 -0.00 0.00 -0.06
4 6 -0.00 -0.00 0.01 0.00 -0.28 0.00 0.00 -0.00 0.06
5 6 -0.00 -0.00 -0.10 -0.24 -0.14 0.00 0.00 0.00 -0.06
6 6 0.00 -0.00 0.08 -0.24 0.14 0.00 -0.00 0.00 0.06
7 1 -0.00 -0.00 -0.07 0.00 0.30 -0.00 0.00 -0.00 0.40
8 1 0.00 -0.00 0.52 0.26 0.15 -0.00 0.00 0.00 -0.40
9 1 -0.00 -0.00 -0.45 0.26 -0.15 -0.00 -0.00 0.00 0.40
10 1 0.00 0.00 -0.07 0.00 -0.30 -0.00 0.00 -0.00 -0.40
11 1 -0.00 0.00 0.52 -0.26 -0.15 -0.00 0.00 0.00 0.40
12 1 0.00 0.00 -0.45 -0.26 0.15 -0.00 -0.00 0.00 -0.40
13 14 15
B1U E1U E1U
Frequencies -- 1030.4080 1061.5238 1061.5238
Red. masses -- 6.5319 1.7145 1.7145
Frc consts -- 4.0861 1.1383 1.1383
IR Inten -- 0.0000 5.0677 5.0677
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 0.29 -0.00 0.07 -0.06 -0.00 -0.04 -0.10 -0.00
2 6 -0.25 -0.14 0.00 -0.10 -0.06 -0.00 -0.04 0.07 -0.00
3 6 0.25 -0.14 -0.00 -0.01 0.09 -0.00 0.11 -0.02 0.00
4 6 -0.00 0.29 0.00 0.07 -0.06 0.00 -0.04 -0.10 0.00
5 6 -0.25 -0.14 -0.00 -0.10 -0.06 0.00 -0.04 0.07 0.00
6 6 0.25 -0.14 0.00 -0.01 0.09 0.00 0.11 -0.02 -0.00
7 1 0.00 0.29 0.00 0.47 -0.07 0.00 -0.28 -0.11 0.00
8 1 -0.25 -0.14 -0.00 -0.11 -0.06 0.00 -0.27 0.47 0.00
9 1 0.25 -0.14 0.00 0.18 0.44 0.00 0.23 0.17 -0.00
10 1 0.00 0.29 -0.00 0.47 -0.07 -0.00 -0.28 -0.11 -0.00
11 1 -0.25 -0.14 0.00 -0.11 -0.06 -0.00 -0.27 0.47 -0.00
12 1 0.25 -0.14 -0.00 0.18 0.44 -0.00 0.23 0.17 0.00
16 17 18
B2U E2G E2G
Frequencies -- 1175.6847 1199.4695 1199.4695
Red. masses -- 1.1075 1.1407 1.1407
Frc consts -- 0.9019 0.9670 0.9670
IR Inten -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.04 -0.00 0.00 0.06 -0.00 0.00 0.00 0.00 -0.00
2 6 -0.02 0.03 -0.00 -0.01 0.02 -0.00 -0.03 0.05 0.00
3 6 -0.02 -0.03 0.00 0.02 0.03 0.00 -0.03 -0.04 0.00
4 6 0.04 -0.00 -0.00 -0.06 0.00 0.00 -0.00 -0.00 -0.00
5 6 -0.02 0.03 0.00 0.01 -0.02 -0.00 0.03 -0.05 0.00
6 6 -0.02 -0.03 -0.00 -0.02 -0.03 0.00 0.03 0.04 0.00
7 1 0.41 -0.00 -0.00 0.57 -0.00 -0.00 0.05 0.00 0.00
8 1 -0.20 0.35 0.00 -0.12 0.21 0.00 -0.26 0.45 0.00
9 1 -0.20 -0.35 -0.00 0.16 0.28 -0.00 -0.24 -0.41 -0.00
10 1 0.41 -0.00 0.00 -0.57 0.00 -0.00 -0.05 -0.00 0.00
11 1 -0.20 0.35 -0.00 0.12 -0.21 0.00 0.26 -0.45 0.00
12 1 -0.20 -0.35 0.00 -0.16 -0.28 -0.00 0.24 0.41 -0.00
19 20 21
B2U A2G E1U
Frequencies -- 1336.1250 1388.3959 1518.4335
Red. masses -- 5.7932 1.2476 1.9980
Frc consts -- 6.0935 1.4169 2.7141
IR Inten -- 0.0000 0.0000 7.5118
Atom AN X Y Z X Y Z X Y Z
1 6 0.27 0.00 0.00 -0.06 0.00 -0.00 -0.14 0.04 0.00
2 6 -0.13 0.23 -0.00 -0.03 0.05 0.00 0.07 0.06 0.00
3 6 -0.13 -0.23 0.00 0.03 0.05 0.00 -0.01 -0.13 0.00
4 6 0.27 0.00 -0.00 0.06 0.00 -0.00 -0.14 0.04 -0.00
5 6 -0.13 0.23 0.00 0.03 -0.05 -0.00 0.07 0.06 -0.00
6 6 -0.13 -0.23 -0.00 -0.03 -0.05 0.00 -0.01 -0.13 -0.00
7 1 -0.31 0.00 -0.00 0.40 0.00 0.00 0.50 0.04 -0.00
8 1 0.15 -0.27 0.00 0.20 -0.35 -0.00 0.13 -0.01 -0.00
9 1 0.15 0.27 -0.00 -0.20 -0.35 0.00 0.27 0.34 -0.00
10 1 -0.31 0.00 0.00 -0.40 0.00 -0.00 0.50 0.04 0.00
11 1 0.15 -0.27 -0.00 -0.20 0.35 0.00 0.13 -0.01 0.00
12 1 0.15 0.27 0.00 0.20 0.35 -0.00 0.27 0.34 0.00
22 23 24
E1U E2G E2G
Frequencies -- 1518.4335 1636.6364 1636.6364
Red. masses -- 1.9980 5.2503 5.2503
Frc consts -- 2.7141 8.2858 8.2858
IR Inten -- 7.5125 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.06 0.09 0.00 0.32 0.02 -0.00 0.04 -0.15 0.00
2 6 0.08 -0.12 0.00 -0.18 0.04 0.00 -0.10 0.29 -0.00
3 6 -0.11 -0.04 -0.00 0.20 0.11 -0.00 -0.05 -0.27 -0.00
4 6 0.06 0.09 -0.00 -0.32 -0.02 -0.00 -0.04 0.15 0.00
5 6 0.08 -0.12 -0.00 0.18 -0.04 0.00 0.10 -0.29 -0.00
6 6 -0.11 -0.04 0.00 -0.20 -0.11 -0.00 0.05 0.27 -0.00
7 1 -0.21 0.10 -0.00 -0.42 0.02 0.00 -0.05 -0.16 -0.00
8 1 -0.25 0.47 -0.00 -0.05 -0.22 -0.00 0.25 -0.30 -0.00
9 1 0.09 0.33 0.00 -0.01 -0.28 0.00 0.25 0.24 0.00
10 1 -0.21 0.10 0.00 0.42 -0.02 0.00 0.05 0.16 -0.00
11 1 -0.25 0.47 0.00 0.05 0.22 -0.00 -0.25 0.30 -0.00
12 1 0.09 0.33 -0.00 0.01 0.28 0.00 -0.25 -0.24 0.00
25 26 27
B1U E2G E2G
Frequencies -- 3160.9895 3170.6945 3170.6945
Red. masses -- 1.0840 1.0874 1.0874
Frc consts -- 6.3818 6.4412 6.4412
IR Inten -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.00
2 6 0.03 0.02 0.00 0.04 0.02 0.00 0.02 0.01 -0.00
3 6 -0.03 0.02 -0.00 -0.04 0.02 -0.00 0.02 -0.01 0.00
4 6 0.00 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.05 -0.00
5 6 0.03 0.02 -0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.00
6 6 -0.03 0.02 0.00 0.04 -0.02 -0.00 -0.02 0.01 0.00
7 1 -0.00 0.41 0.00 0.00 -0.00 0.00 0.00 0.58 0.00
8 1 -0.35 -0.20 -0.00 -0.43 -0.25 -0.00 -0.25 -0.15 0.00
9 1 0.35 -0.20 0.00 0.43 -0.25 0.00 -0.25 0.14 -0.00
10 1 -0.00 0.41 -0.00 -0.00 0.00 0.00 -0.00 -0.58 0.00
11 1 -0.35 -0.20 0.00 0.43 0.25 -0.00 0.25 0.15 0.00
12 1 0.35 -0.20 -0.00 -0.43 0.25 0.00 0.25 -0.14 -0.00
28 29 30
E1U E1U A1G
Frequencies -- 3186.1981 3186.1981 3196.0891
Red. masses -- 1.0945 1.0945 1.0989
Frc consts -- 6.5467 6.5467 6.6135
IR Inten -- 36.1182 36.1205 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 -0.00 0.00 -0.05 0.00 -0.00 -0.04 0.00
2 6 -0.04 -0.02 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00
3 6 -0.04 0.02 0.00 0.02 -0.01 -0.00 -0.03 0.02 0.00
4 6 0.00 0.00 0.00 0.00 -0.05 -0.00 -0.00 0.04 0.00
5 6 -0.04 -0.02 -0.00 -0.02 -0.01 -0.00 0.03 0.02 0.00
6 6 -0.04 0.02 -0.00 0.02 -0.01 0.00 0.03 -0.02 0.00
7 1 -0.00 -0.00 0.00 -0.00 0.58 -0.00 -0.00 0.41 -0.00
8 1 0.43 0.25 -0.00 0.25 0.14 -0.00 0.35 0.20 -0.00
9 1 0.43 -0.25 -0.00 -0.25 0.14 0.00 0.35 -0.20 -0.00
10 1 -0.00 -0.00 -0.00 -0.00 0.58 0.00 0.00 -0.41 -0.00
11 1 0.43 0.25 0.00 0.25 0.14 0.00 -0.35 -0.20 -0.00
12 1 0.43 -0.25 0.00 -0.25 0.14 -0.00 -0.35 0.20 -0.00
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 6 and mass 12.00000
Atom 4 has atomic number 6 and mass 12.00000
Atom 5 has atomic number 6 and mass 12.00000
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 1 and mass 1.00783
Atom 8 has atomic number 1 and mass 1.00783
Atom 9 has atomic number 1 and mass 1.00783
Atom 10 has atomic number 1 and mass 1.00783
Atom 11 has atomic number 1 and mass 1.00783
Atom 12 has atomic number 1 and mass 1.00783
Molecular mass: 78.04695 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 314.83009 314.83009 629.66017
X -0.27903 0.96028 0.00000
Y 0.96028 0.27903 0.00000
Z -0.00000 -0.00000 1.00000
This molecule is an oblate symmetric top.
Rotational symmetry number 12.
Rotational temperatures (Kelvin) 0.27511 0.27511 0.13756
Rotational constants (GHZ): 5.73243 5.73243 2.86621
Zero-point vibrational energy 263620.4 (Joules/Mol)
63.00678 (Kcal/Mol)
Warning -- explicit consideration of 2 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 595.52 595.52 898.19 898.19 994.06
(Kelvin) 1042.68 1248.11 1248.11 1423.38 1423.38
1460.45 1467.10 1482.53 1527.30 1527.30
1691.55 1725.77 1725.77 1922.39 1997.59
2184.69 2184.69 2354.75 2354.75 4547.96
4561.92 4561.92 4584.23 4584.23 4598.46
Zero-point correction= 0.100408 (Hartree/Particle)
Thermal correction to Energy= 0.104789
Thermal correction to Enthalpy= 0.105733
Thermal correction to Gibbs Free Energy= 0.075305
Sum of electronic and zero-point Energies= -232.239594
Sum of electronic and thermal Energies= -232.235213
Sum of electronic and thermal Enthalpies= -232.234269
Sum of electronic and thermal Free Energies= -232.264697
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 65.756 17.100 64.041
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 38.979
Rotational 0.889 2.981 20.699
Vibrational 63.978 11.139 4.362
Vibration 1 0.777 1.440 0.913
Vibration 2 0.777 1.440 0.913
Q Log10(Q) Ln(Q)
Total Bot 0.230225D-34 -34.637847 -79.756589
Total V=0 0.351922D+12 11.546446 26.586675
Vib (Bot) 0.113991D-45 -45.943128 -105.787962
Vib (Bot) 1 0.426190D+00 -0.370396 -0.852869
Vib (Bot) 2 0.426190D+00 -0.370396 -0.852869
Vib (V=0) 0.174247D+01 0.241165 0.555303
Vib (V=0) 1 0.115699D+01 0.063330 0.145823
Vib (V=0) 2 0.115699D+01 0.063330 0.145823
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.271012D+08 7.432988 17.115087
Rotational 0.745236D+04 3.872294 8.916286
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000000 -0.000060073 0.000000000
2 6 -0.000052024 -0.000030036 0.000000000
3 6 -0.000052024 0.000030036 -0.000000000
4 6 -0.000000000 0.000060073 -0.000000000
5 6 0.000052024 0.000030036 -0.000000000
6 6 0.000052024 -0.000030036 0.000000000
7 1 -0.000000000 0.000018224 0.000000000
8 1 0.000015783 0.000009112 0.000000000
9 1 0.000015783 -0.000009112 -0.000000000
10 1 0.000000000 -0.000018224 -0.000000000
11 1 -0.000015783 -0.000009112 -0.000000000
12 1 -0.000015783 0.000009112 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000060073 RMS 0.000025628
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
ITU= 0
Eigenvalues --- 0.01459 0.01459 0.02855 0.03240 0.05077
Eigenvalues --- 0.05077 0.05389 0.06376 0.06376 0.07793
Eigenvalues --- 0.07793 0.10440 0.10440 0.17780 0.19216
Eigenvalues --- 0.19904 0.19904 0.19963 0.29190 0.39114
Eigenvalues --- 0.39114 0.67499 0.67499 0.79307 0.95621
Eigenvalues --- 1.02526 1.09558 1.09558 1.26614 1.26614
Angle between quadratic step and forces= 36.54 degrees.
ClnCor: largest displacement from symmetrization is 3.28D-13 for atom 9.
Linear search not attempted -- first point.
ClnCor: largest displacement from symmetrization is 2.22D-15 for atom 9.
B after Tr= 0.000000 0.000000 -0.000000
Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
X1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
Y1 2.62881 -0.00006 0.00000 -0.00008 -0.00008 2.62872
Z1 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
X2 2.27661 -0.00005 0.00000 -0.00007 -0.00007 2.27654
Y2 1.31440 -0.00003 0.00000 -0.00004 -0.00004 1.31436
Z2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
X3 2.27661 -0.00005 0.00000 -0.00007 -0.00007 2.27654
Y3 -1.31440 0.00003 0.00000 0.00004 0.00004 -1.31436
Z3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
X4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
Y4 -2.62881 0.00006 0.00000 0.00008 0.00008 -2.62872
Z4 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
X5 -2.27661 0.00005 0.00000 0.00007 0.00007 -2.27654
Y5 -1.31440 0.00003 0.00000 0.00004 0.00004 -1.31436
Z5 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
X6 -2.27661 0.00005 0.00000 0.00007 0.00007 -2.27654
Y6 1.31440 -0.00003 0.00000 -0.00004 -0.00004 1.31436
Z6 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
X7 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
Y7 4.67386 0.00002 0.00000 -0.00003 -0.00003 4.67383
Z7 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
X8 4.04768 0.00002 0.00000 -0.00003 -0.00003 4.04766
Y8 2.33693 0.00001 0.00000 -0.00001 -0.00001 2.33692
Z8 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
X9 4.04768 0.00002 0.00000 -0.00003 -0.00003 4.04766
Y9 -2.33693 -0.00001 0.00000 0.00001 0.00001 -2.33692
Z9 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
X10 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
Y10 -4.67386 -0.00002 0.00000 0.00003 0.00003 -4.67383
Z10 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
X11 -4.04768 -0.00002 0.00000 0.00003 0.00003 -4.04766
Y11 -2.33693 -0.00001 0.00000 0.00001 0.00001 -2.33692
Z11 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
X12 -4.04768 -0.00002 0.00000 0.00003 0.00003 -4.04766
Y12 2.33693 0.00001 0.00000 -0.00001 -0.00001 2.33692
Z12 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
Item Value Threshold Converged?
Maximum Force 0.000060 0.000450 YES
RMS Force 0.000026 0.000300 YES
Maximum Displacement 0.000083 0.001800 YES
RMS Displacement 0.000036 0.001200 YES
Predicted change in Energy=-1.338264D-08
Optimization completed.
-- Stationary point found.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Dipole is zero, so no output in dipole orientation.
----------------------------------------------------------------------
Electric dipole moment (input orientation):
(Debye = 10**-18 statcoulomb cm , SI units = C m)
(au) (Debye) (10**-30 SI)
Tot 0.000000D+00 0.000000D+00 0.000000D+00
x 0.000000D+00 0.000000D+00 0.000000D+00
y 0.000000D+00 0.000000D+00 0.000000D+00
z 0.000000D+00 0.000000D+00 0.000000D+00
Dipole polarizability, Alpha (input orientation).
(esu units = cm**3 , SI units = C**2 m**2 J**-1)
Alpha(0;0):
(au) (10**-24 esu) (10**-40 SI)
iso 0.653480D+02 0.968357D+01 0.107744D+02
aniso 0.391939D+02 0.580793D+01 0.646220D+01
xx 0.784122D+02 0.116195D+02 0.129284D+02
yx 0.000000D+00 0.000000D+00 0.000000D+00
yy 0.784130D+02 0.116196D+02 0.129286D+02
zx 0.000000D+00 0.000000D+00 0.000000D+00
zy 0.000000D+00 0.000000D+00 0.000000D+00
zz 0.392187D+02 0.581162D+01 0.646629D+01
----------------------------------------------------------------------
1\1\GINC-C021\Freq\RB3LYP\def2TZVPP\C6H6\BXXUE\19-Apr-2020\0\\# B3LYP/
def2TZVPP freq\\benzene freq at B3LYP/def2TZVPP\\0,1\C,-0.0000002017,1
.391104,0.\C,1.2047313025,0.6955521746,0.\C,1.2047315041,-0.6955518254
,0.\C,0.0000002017,-1.391104,0.\C,-1.2047313025,-0.6955521746,0.\C,-1.
2047315041,0.6955518254,0.\H,-0.0000003585,2.473302,0.\H,2.141942184,1
.2366513105,0.\H,2.1419425425,-1.2366506895,0.\H,0.0000003585,-2.47330
2,0.\H,-2.141942184,-1.2366513105,0.\H,-2.1419425425,1.2366506895,0.\\
Version=ES64L-G16RevA.03\State=1-A1G\HF=-232.3400019\RMSD=3.436e-09\RM
SF=2.563e-05\ZeroPoint=0.1004077\Thermal=0.1047887\Dipole=0.,0.,0.\Dip
oleDeriv=-0.0607202,0.,0.,0.,0.1026667,0.,0.,0.,-0.1327205,0.0618197,0
.070746,0.,0.0707335,-0.019873,0.,0.,0.,-0.1327134,0.0618197,-0.070746
,0.,-0.0707335,-0.0198731,0.,0.,0.,-0.1327134,-0.0607202,0.,0.,0.,0.10
26667,0.,0.,0.,-0.1327205,0.0618197,0.070746,0.,0.0707335,-0.019873,0.
,0.,0.,-0.1327134,0.0618197,-0.070746,0.,-0.0707335,-0.0198731,0.,0.,0
.,-0.1327134,0.0647758,0.,0.,0.,-0.1067286,0.,0.,0.,0.1327051,-0.06384
99,-0.0742651,0.,-0.0742634,0.0219017,0.,0.,0.,0.1327096,-0.0638499,0.
0742651,0.,0.0742633,0.0219017,0.,0.,0.,0.1327096,0.0647758,0.,0.,0.,-
0.1067286,0.,0.,0.,0.1327051,-0.0638499,-0.0742651,0.,-0.0742634,0.021
9017,0.,0.,0.,0.1327096,-0.0638499,0.0742651,0.,0.0742633,0.0219017,0.
,0.,0.,0.1327096\Polar=78.4121605,0.,78.4130271,0.,0.,39.2187277\Quadr
upole=1.8699128,1.8699128,-3.7398255,0.,0.,0.\PG=D06H [3C2'(H1C1.C1H1)
]\NImag=0\\0.65649544,-0.00000001,0.73856081,0.,0.,0.13661471,-0.27985
978,0.11868617,0.,0.71804445,0.05406201,-0.18012350,0.,0.03553535,0.67
701179,0.,0.,-0.06428988,0.,0.,0.13661471,0.03407949,0.03034151,0.,-0.
13025541,0.03231211,0.,0.71804447,0.07748948,-0.02817672,0.,-0.0323120
5,-0.32972787,0.,-0.03553534,0.67701177,0.,0.,0.00811105,0.,0.,-0.0642
8988,0.,0.,0.13661471,-0.06896267,0.,0.,0.03407952,-0.07748947,0.,-0.2
7985973,-0.05406204,0.,0.65649544,0.,-0.00041746,0.,-0.03034149,-0.028
17675,0.,-0.11868620,-0.18012355,0.,-0.00000001,0.73856081,0.,0.,-0.00
746148,0.,0.,0.00811105,0.,0.,-0.06428988,0.,0.,0.13661471,0.03407952,
-0.03034149,0.,-0.01755377,0.02968095,0.,-0.05930486,-0.02357400,0.,-0
.27985978,0.11868617,0.,0.71804445,-0.07748947,-0.02817675,0.,0.029680
95,-0.05182636,0.,0.02357397,0.06520763,0.,0.05406201,-0.18012350,0.,0
.03553535,0.67701179,0.,0.,0.00811105,0.,0.,-0.00746148,0.,0.,0.008111
05,0.,0.,-0.06428988,0.,0.,0.13661471,-0.27985973,-0.11868620,0.,-0.05
930486,0.02357397,0.,-0.01755376,-0.02968094,0.,0.03407949,0.03034151,
0.,-0.13025541,0.03231211,0.,0.71804447,-0.05406204,-0.18012355,0.,-0.
02357400,0.06520763,0.,-0.02968094,-0.05182638,0.,0.07748948,-0.028176
72,0.,-0.03231205,-0.32972787,0.,-0.03553534,0.67701177,0.,0.,-0.06428
988,0.,0.,0.00811105,0.,0.,-0.00746148,0.,0.,0.00811105,0.,0.,-0.06428
988,0.,0.,0.13661471,-0.05999252,0.00000004,0.,0.00468864,0.02874564,0
.,-0.00453139,0.00235477,0.,-0.00134556,0.,0.,-0.00453139,-0.00235477,
0.,0.00468865,-0.02874563,0.,0.05866132,0.00000004,-0.33477510,0.,-0.0
0245957,-0.01192704,0.,0.00329315,0.00070241,0.,0.,0.00073266,0.,-0.00
329315,0.00070241,0.,0.00245958,-0.01192705,0.,-0.00000004,0.35611655,
0.,0.,-0.03700925,0.,0.,0.00318296,0.,0.,0.00734366,0.,0.,-0.00083956,
0.,0.,0.00734366,0.,0.,0.00318296,0.,0.,0.02569499,-0.01915532,-0.0162
2590,0.,-0.26607942,-0.11898436,0.,0.00360908,0.00183629,0.,0.00183958
,0.00038514,0.,0.00021311,0.00089990,0.,-0.00305166,0.00414747,0.,0.00
106548,0.00029580,0.,0.28175271,0.01497931,0.01191692,0.,-0.11898436,-
0.12868820,0.,-0.02936892,-0.01084748,0.,0.00132351,-0.00566856,0.,0.0
0089990,-0.00082601,0.,0.00320909,-0.00077732,0.,-0.00059305,0.0008938
7,0.,0.12880191,0.13302517,0.,0.,0.00318296,0.,0.,-0.03700925,0.,0.,0.
00318296,0.,0.,0.00734366,0.,0.,-0.00083956,0.,0.,0.00734366,0.,0.,-0.
00404132,0.,0.,0.02569499,0.00183958,-0.00038513,0.,0.00360907,-0.0018
3628,0.,-0.26607949,0.11898432,0.,-0.01915532,0.01622589,0.,-0.0030516
6,-0.00414747,0.,0.00021311,-0.00089990,0.,0.00003595,-0.00020511,0.,0
.00080806,0.00044443,0.,0.28175278,-0.00132351,-0.00566856,0.,0.029368
92,-0.01084747,0.,0.11898432,-0.12868813,0.,-0.01497932,0.01191692,0.,
-0.00320909,-0.00077733,0.,-0.00089990,-0.00082601,0.,0.00142268,-0.00
066701,0.,-0.00044443,0.00115129,0.,-0.12880187,0.13302509,0.,0.,0.007
34366,0.,0.,0.00318296,0.,0.,-0.03700925,0.,0.,0.00318296,0.,0.,0.0073
4366,0.,0.,-0.00083956,0.,0.,0.00020761,0.,0.,-0.00404132,0.,0.,0.0256
9499,-0.00134556,0.,0.,-0.00453139,-0.00235477,0.,0.00468865,-0.028745
63,0.,-0.05999252,0.00000004,0.,0.00468864,0.02874564,0.,-0.00453139,0
.00235477,0.,0.00015920,0.,0.,0.00003595,-0.00142268,0.,0.00106548,0.0
0059305,0.,0.05866132,0.,0.00073266,0.,-0.00329315,0.00070241,0.,0.002
45958,-0.01192705,0.,0.00000004,-0.33477510,0.,-0.00245957,-0.01192704
,0.,0.00329315,0.00070241,0.,0.,-0.00007818,0.,0.00020511,-0.00066701,
0.,-0.00029580,0.00089387,0.,-0.00000004,0.35611655,0.,0.,-0.00083956,
0.,0.,0.00734366,0.,0.,0.00318296,0.,0.,-0.03700925,0.,0.,0.00318296,0
.,0.,0.00734366,0.,0.,-0.00123201,0.,0.,0.00020761,0.,0.,-0.00404132,0
.,0.,0.02569499,0.00183958,0.00038514,0.,0.00021311,0.00089990,0.,-0.0
0305166,0.00414747,0.,-0.01915532,-0.01622590,0.,-0.26607942,-0.118984
36,0.,0.00360908,0.00183629,0.,0.00003595,0.00020511,0.,-0.00001883,-0
.00010279,0.,-0.00101850,-0.00081389,0.,0.00106548,0.00029580,0.,0.281
75271,0.00132351,-0.00566856,0.,0.00089990,-0.00082601,0.,0.00320909,-
0.00077732,0.,0.01497931,0.01191692,0.,-0.11898436,-0.12868820,0.,-0.0
2936892,-0.01084748,0.,-0.00142268,-0.00066701,0.,-0.00010279,0.000099
85,0.,0.00081389,0.00038744,0.,-0.00059305,0.00089387,0.,0.12880191,0.
13302517,0.,0.,0.00734366,0.,0.,-0.00083956,0.,0.,0.00734366,0.,0.,0.0
0318296,0.,0.,-0.03700925,0.,0.,0.00318296,0.,0.,0.00020761,0.,0.,-0.0
0123201,0.,0.,0.00020761,0.,0.,-0.00404132,0.,0.,0.02569499,-0.0191553
2,0.01622589,0.,-0.00305166,-0.00414747,0.,0.00021311,-0.00089990,0.,0
.00183958,-0.00038513,0.,0.00360907,-0.00183628,0.,-0.26607949,0.11898
432,0.,0.00106548,-0.00029580,0.,-0.00101850,0.00081389,0.,-0.00001883
,0.00010279,0.,0.00003595,-0.00020511,0.,0.00080806,0.00044443,0.,0.28
175278,-0.01497932,0.01191692,0.,-0.00320909,-0.00077733,0.,-0.0008999
0,-0.00082601,0.,-0.00132351,-0.00566856,0.,0.02936892,-0.01084747,0.,
0.11898432,-0.12868813,0.,0.00059305,0.00089387,0.,-0.00081389,0.00038
744,0.,0.00010279,0.00009985,0.,0.00142268,-0.00066701,0.,-0.00044443,
0.00115129,0.,-0.12880187,0.13302509,0.,0.,0.00318296,0.,0.,0.00734366
,0.,0.,-0.00083956,0.,0.,0.00734366,0.,0.,0.00318296,0.,0.,-0.03700925
,0.,0.,-0.00404132,0.,0.,0.00020761,0.,0.,-0.00123201,0.,0.,0.00020761
,0.,0.,-0.00404132,0.,0.,0.02569499\\0.,0.00006007,0.,0.00005202,0.000
03004,0.,0.00005202,-0.00003004,0.,0.,-0.00006007,0.,-0.00005202,-0.00
003004,0.,-0.00005202,0.00003004,0.,0.,-0.00001822,0.,-0.00001578,-0.0
0000911,0.,-0.00001578,0.00000911,0.,0.,0.00001822,0.,0.00001578,0.000
00911,0.,0.00001578,-0.00000911,0.\\\@
I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST,
FOR I INTEND TO GO IN HARM'S WAY.
-- JOHN PAUL JONES, USN 1747-1792
Job cpu time: 0 days 0 hours 12 minutes 25.7 seconds.
Elapsed time: 0 days 0 hours 0 minutes 43.6 seconds.
File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 6 Scr= 1
Normal termination of Gaussian 16 at Sun Apr 19 17:33:50 2020.
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment