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Entering Gaussian System, Link 0=g09
Input=di-h-h-endiin-yyy-1b2-f01a-631s.gjf
Output=di-h-h-endiin-yyy-1b2-f01a-631s.log
Initial command:
/opt/g09/l1.exe /scratch/g09/Gau-15713.inp -scrdir=/scratch/g09/
Entering Link 1 = /opt/g09/l1.exe PID= 15715.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision A.02,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
******************************************
Gaussian 09: EM64L-G09RevA.02 11-Jun-2009
24-Feb-2015
******************************************
%chk=di-h-h-endiin-yyy-1b2-f01a
%mem=5000MB
%nprocshared=8
Will use up to 8 processors via shared memory.
----------------------------------------------------------------------
#p freq 6-31g* rb2plypd=fc temperature=298.15 pressure=1.000 scale=1.0
00
----------------------------------------------------------------------
1/10=4,30=1,38=1,111=298150,112=1000,113=1000000/1,3;
2/12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=2,74=-49,116=1/1,2,3;
4//1;
5/5=2,38=5,98=1/2;
8/6=3,8=1,10=2,19=11,30=-1/1;
9/15=3,16=-3/6;
11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10;
10/6=2,21=1/2;
8/6=4,8=1,10=2,19=11,30=-1/11,4;
10/5=1,20=4/2;
11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12;
6/7=2,8=2,9=2,10=2/1;
7/8=1,10=1,12=2,25=1,44=2/1,2,3,16;
1/10=4,30=1/3;
99//99;
Leave Link 1 at Tue Feb 24 16:33:52 2015, MaxMem= 655360000 cpu: 0.4
(Enter /opt/g09/l101.exe)
---
xxx
---
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -0.46479 -1.39009 -0.53437
C 0.55924 -1.12704 1.0479
C -1.71179 -1.3571 -0.40047
C 1.27237 -0.0949 1.05942
C 1.90837 1.11763 0.80217
C -3.03516 -1.26012 0.02422
C -3.7622 -0.0997 0.0706
C 3.08828 1.25797 0.12084
H 0.28984 -1.52457 -1.28741
H 0.33789 -1.99384 1.64264
C 3.81712 0.18374 -0.44214
C 4.46644 -0.71901 -0.93872
H 5.02492 -1.52053 -1.36391
C -3.25362 1.17581 -0.26747
C -2.84567 2.28772 -0.55091
H -2.47057 3.252 -0.80485
H 1.43383 2.01776 1.18715
H 3.4924 2.25803 -0.00977
H -3.53908 -2.18271 0.30475
H -4.80083 -0.15564 0.38495
NAtoms= 20 NQM= 20 NQMF= 0 NMic= 0 NMicF= 0 NTot= 20.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 12 12 12 12 12 12 12 12 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250
NucSpn= 0 0 0 0 0 0 0 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 12 12 1 12 12 1 1 1 1 1
AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 1 0 0 1 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
Leave Link 101 at Tue Feb 24 16:33:53 2015, MaxMem= 655360000 cpu: 0.2
(Enter /opt/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Tue Feb 24 16:33:53 2015, MaxMem= 655360000 cpu: 0.1
(Enter /opt/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.464792 -1.390086 -0.534365
2 6 0 0.559237 -1.127035 1.047902
3 6 0 -1.711787 -1.357100 -0.400472
4 6 0 1.272374 -0.094902 1.059422
5 6 0 1.908374 1.117629 0.802169
6 6 0 -3.035155 -1.260116 0.024219
7 6 0 -3.762200 -0.099697 0.070599
8 6 0 3.088283 1.257974 0.120838
9 1 0 0.289841 -1.524566 -1.287409
10 1 0 0.337891 -1.993839 1.642636
11 6 0 3.817123 0.183736 -0.442142
12 6 0 4.466439 -0.719010 -0.938721
13 1 0 5.024921 -1.520534 -1.363907
14 6 0 -3.253622 1.175810 -0.267466
15 6 0 -2.845673 2.287717 -0.550910
16 1 0 -2.470573 3.251998 -0.804846
17 1 0 1.433828 2.017758 1.187150
18 1 0 3.492401 2.258026 -0.009766
19 1 0 -3.539084 -2.182712 0.304747
20 1 0 -4.800832 -0.155643 0.384950
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.902998 0.000000
3 C 1.254596 2.703381 0.000000
4 C 2.689871 1.254590 3.553822 0.000000
5 C 3.702280 2.630413 4.547108 1.393164 0.000000
6 C 2.633567 3.739691 1.393223 4.580849 5.540520
7 C 3.592212 4.548116 2.450952 5.130763 5.845724
8 C 4.479493 3.597748 5.490997 2.451273 1.369706
9 H 1.074538 2.384173 2.195727 2.918377 3.737269
10 H 2.397530 1.074268 2.963259 2.195304 3.585252
11 C 4.562918 3.814731 5.739752 2.967841 2.462476
12 C 4.993084 4.402202 6.234368 3.818918 3.598283
13 H 5.553567 5.090579 6.807213 4.688983 4.622192
14 C 3.799030 4.644479 2.968262 4.884668 5.271974
15 C 4.381222 5.080368 3.820081 5.022783 5.079458
16 H 5.064115 5.638116 4.688609 5.356014 5.129640
17 H 4.264009 3.267112 4.879047 2.122667 1.087951
18 H 5.407708 4.602255 6.348650 3.407045 2.113974
19 H 3.283845 4.296856 2.125555 5.298926 6.388621
20 H 4.601112 5.487572 3.406257 6.110846 6.841691
6 7 8 9 10
6 C 0.000000
7 C 1.370152 0.000000
8 C 6.621677 6.983904 0.000000
9 H 3.584118 4.504828 4.190103 0.000000
10 H 3.812488 4.782240 4.522700 2.967775 0.000000
11 C 7.018256 7.601932 1.414970 4.009300 4.603606
12 C 7.582477 8.313409 2.632574 4.267842 5.033240
13 H 8.182881 9.016101 3.697992 4.735700 5.588521
14 C 2.463035 1.414163 6.354313 4.570388 5.156950
15 C 3.599138 2.631737 6.059988 4.990729 5.768747
16 H 4.622259 3.697102 5.977784 5.537898 6.434007
17 H 5.662921 5.720927 2.109861 4.469923 4.183474
18 H 7.415353 7.628535 1.086496 5.118277 5.546145
19 H 1.088037 2.107975 7.469547 4.198664 4.105674
20 H 2.113670 1.086602 8.019115 5.530433 5.600644
11 12 13 14 15
11 C 0.000000
12 C 1.217847 0.000000
13 H 2.283191 1.065423 0.000000
14 C 7.142140 7.977485 8.775348 0.000000
15 C 6.987948 7.915667 8.781229 1.217826 0.000000
16 H 7.005777 7.994308 8.903485 2.283090 1.065374
17 H 3.420281 4.604993 5.650075 4.979656 4.626863
18 H 2.143612 3.267178 4.296491 6.837136 6.361203
19 H 7.763485 8.232681 8.750147 3.418857 4.604096
20 H 8.664203 9.378262 10.073076 2.142959 3.266265
16 17 18 19 20
16 H 0.000000
17 H 4.553652 0.000000
18 H 6.097310 2.393336 0.000000
19 H 5.648804 6.569051 8.322311 0.000000
20 H 4.296247 6.651179 8.646347 2.389027 0.000000
Stoichiometry C12H8
Framework group C1[X(C12H8)]
Deg. of freedom 54
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 -0.464792 -1.390086 -0.534365
2 6 0 0.559237 -1.127035 1.047902
3 6 0 -1.711787 -1.357100 -0.400472
4 6 0 1.272374 -0.094902 1.059422
5 6 0 1.908374 1.117629 0.802169
6 6 0 -3.035155 -1.260116 0.024219
7 6 0 -3.762200 -0.099697 0.070599
8 6 0 3.088283 1.257974 0.120838
9 1 0 0.289841 -1.524566 -1.287409
10 1 0 0.337891 -1.993839 1.642636
11 6 0 3.817123 0.183736 -0.442142
12 6 0 4.466439 -0.719010 -0.938721
13 1 0 5.024921 -1.520534 -1.363907
14 6 0 -3.253622 1.175810 -0.267466
15 6 0 -2.845673 2.287717 -0.550910
16 1 0 -2.470573 3.251998 -0.804846
17 1 0 1.433828 2.017758 1.187150
18 1 0 3.492401 2.258026 -0.009766
19 1 0 -3.539084 -2.182712 0.304747
20 1 0 -4.800832 -0.155643 0.384950
---------------------------------------------------------------------
Rotational constants (GHZ): 1.6895180 0.3930139 0.3477771
Leave Link 202 at Tue Feb 24 16:33:53 2015, MaxMem= 655360000 cpu: 0.2
(Enter /opt/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 196 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
196 basis functions, 368 primitive gaussians, 196 cartesian basis functions
40 alpha electrons 40 beta electrons
nuclear repulsion energy 500.8360871441 Hartrees.
IExCor= 419 DFT=T Ex+Corr=B2PLYPD ExCW=0 ScaHFX= 0.530000
ScaDFX= 0.470000 0.470000 0.730000 0.730000 ScalE2= 0.270000 0.270000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
R6Disp: Dispersion energy = -0.0075204273 Hartrees.
Nuclear repulsion after empirical dispersion term = 500.8285667167 Hartrees.
Leave Link 301 at Tue Feb 24 16:33:53 2015, MaxMem= 655360000 cpu: 0.2
(Enter /opt/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 196 RedAO= T NBF= 196
NBsUse= 196 1.00D-06 NBFU= 196
Precomputing XC quadrature grid using
IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10.
NRdTot= 1260 NPtTot= 160728 NUsed= 169821 NTot= 169853
NSgBfM= 195 195 195 195 195 NAtAll= 20 20.
Leave Link 302 at Tue Feb 24 16:33:54 2015, MaxMem= 655360000 cpu: 3.3
(Enter /opt/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 24 16:33:54 2015, MaxMem= 655360000 cpu: 0.3
(Enter /opt/g09/l401.exe)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Harris En= -461.898822163250
Initial guess 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)
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) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 1-A.
Leave Link 401 at Tue Feb 24 16:33:55 2015, MaxMem= 655360000 cpu: 6.7
(Enter /opt/g09/l502.exe)
Closed shell SCF:
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.
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
169628 words used for storage of precomputed grid.
Keep R1 ints in memory in canonical form, NReq=190499139.
IEnd= 306066 IEndB= 306066 NGot= 655360000 MDV= 468738688
LenX= 468738688 LenY= 468699831
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -460.350713402167
DIIS: error= 3.73D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -460.350713402167 IErMin= 1 ErrMin= 3.73D-02
ErrMax= 3.73D-02 EMaxC= 1.00D-01 BMatC= 3.29D-01 BMatP= 3.29D-01
IDIUse=3 WtCom= 6.27D-01 WtEn= 3.73D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.138 Goal= None Shift= 0.000
GapD= 0.138 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=6.69D-03 MaxDP=1.56D-01 OVMax= 1.30D-01
Cycle 2 Pass 0 IDiag 1:
E= -460.541857302497 Delta-E= -0.191143900330 Rises=F Damp=T
DIIS: error= 1.10D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -460.541857302497 IErMin= 2 ErrMin= 1.10D-02
ErrMax= 1.10D-02 EMaxC= 1.00D-01 BMatC= 3.79D-02 BMatP= 3.29D-01
IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01
Coeff-Com: -0.364D+00 0.136D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.324D+00 0.132D+01
Gap= 0.143 Goal= None Shift= 0.000
RMSDP=2.68D-03 MaxDP=9.44D-02 DE=-1.91D-01 OVMax= 5.21D-02
Cycle 3 Pass 0 IDiag 1:
E= -460.699871442382 Delta-E= -0.158014139885 Rises=F Damp=F
DIIS: error= 1.42D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -460.699871442382 IErMin= 3 ErrMin= 1.42D-03
ErrMax= 1.42D-03 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 3.79D-02
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02
Coeff-Com: -0.684D-01 0.176D+00 0.893D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.674D-01 0.173D+00 0.894D+00
Gap= 0.143 Goal= None Shift= 0.000
RMSDP=4.20D-04 MaxDP=6.82D-03 DE=-1.58D-01 OVMax= 2.17D-02
Cycle 4 Pass 0 IDiag 1:
E= -460.700233121999 Delta-E= -0.000361679617 Rises=F Damp=F
DIIS: error= 1.51D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -460.700233121999 IErMin= 3 ErrMin= 1.42D-03
ErrMax= 1.51D-03 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 1.26D-03
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02
Coeff-Com: -0.192D-01 0.289D-01 0.496D+00 0.494D+00
Coeff-En: 0.000D+00 0.000D+00 0.425D+00 0.575D+00
Coeff: -0.189D-01 0.284D-01 0.495D+00 0.496D+00
Gap= 0.143 Goal= None Shift= 0.000
RMSDP=1.91D-04 MaxDP=4.33D-03 DE=-3.62D-04 OVMax= 1.42D-02
Cycle 5 Pass 0 IDiag 1:
E= -460.701285021658 Delta-E= -0.001051899658 Rises=F Damp=F
DIIS: error= 4.22D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -460.701285021658 IErMin= 5 ErrMin= 4.22D-04
ErrMax= 4.22D-04 EMaxC= 1.00D-01 BMatC= 4.79D-05 BMatP= 1.05D-03
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03
Coeff-Com: -0.462D-02 0.210D-02 0.183D+00 0.239D+00 0.580D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.460D-02 0.209D-02 0.182D+00 0.238D+00 0.582D+00
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=5.25D-05 MaxDP=1.67D-03 DE=-1.05D-03 OVMax= 5.33D-03
Cycle 6 Pass 0 IDiag 1:
E= -460.701331756776 Delta-E= -0.000046735119 Rises=F Damp=F
DIIS: error= 2.42D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -460.701331756776 IErMin= 6 ErrMin= 2.42D-04
ErrMax= 2.42D-04 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 4.79D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03
Coeff-Com: -0.102D-04-0.301D-02 0.385D-01 0.689D-01 0.343D+00 0.553D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.125D+00 0.875D+00
Coeff: -0.102D-04-0.300D-02 0.384D-01 0.687D-01 0.342D+00 0.554D+00
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=2.41D-05 MaxDP=6.68D-04 DE=-4.67D-05 OVMax= 2.50D-03
Cycle 7 Pass 0 IDiag 1:
E= -460.701346450209 Delta-E= -0.000014693433 Rises=F Damp=F
DIIS: error= 7.58D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -460.701346450209 IErMin= 7 ErrMin= 7.58D-05
ErrMax= 7.58D-05 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 1.13D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.871D-03-0.176D-02-0.194D-01-0.193D-01 0.338D-01 0.278D+00
Coeff-Com: 0.727D+00
Coeff: 0.871D-03-0.176D-02-0.194D-01-0.193D-01 0.338D-01 0.278D+00
Coeff: 0.727D+00
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=1.26D-05 MaxDP=2.66D-04 DE=-1.47D-05 OVMax= 1.16D-03
Cycle 8 Pass 0 IDiag 1:
E= -460.701349639671 Delta-E= -0.000003189462 Rises=F Damp=F
DIIS: error= 3.76D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -460.701349639671 IErMin= 8 ErrMin= 3.76D-05
ErrMax= 3.76D-05 EMaxC= 1.00D-01 BMatC= 3.87D-07 BMatP= 1.67D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.406D-03-0.834D-04-0.198D-01-0.276D-01-0.725D-01 0.264D-02
Coeff-Com: 0.388D+00 0.728D+00
Coeff: 0.406D-03-0.834D-04-0.198D-01-0.276D-01-0.725D-01 0.264D-02
Coeff: 0.388D+00 0.728D+00
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=6.70D-06 MaxDP=1.09D-04 DE=-3.19D-06 OVMax= 7.25D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 9 Pass 1 IDiag 1:
E= -460.701362176475 Delta-E= -0.000012536804 Rises=F Damp=F
DIIS: error= 1.73D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -460.701362176475 IErMin= 1 ErrMin= 1.73D-05
ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 3.65D-08 BMatP= 3.65D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.145 Goal= None Shift= 0.000
RMSDP=6.70D-06 MaxDP=1.09D-04 DE=-1.25D-05 OVMax= 2.74D-04
Cycle 10 Pass 1 IDiag 1:
E= -460.701362225147 Delta-E= -0.000000048671 Rises=F Damp=F
DIIS: error= 1.36D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -460.701362225147 IErMin= 2 ErrMin= 1.36D-05
ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 4.40D-08 BMatP= 3.65D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.529D+00 0.471D+00
Coeff: 0.529D+00 0.471D+00
Gap= 0.145 Goal= None Shift= 0.000
RMSDP=1.31D-06 MaxDP=3.76D-05 DE=-4.87D-08 OVMax= 1.26D-04
Cycle 11 Pass 1 IDiag 1:
E= -460.701362277963 Delta-E= -0.000000052817 Rises=F Damp=F
DIIS: error= 3.84D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -460.701362277963 IErMin= 3 ErrMin= 3.84D-06
ErrMax= 3.84D-06 EMaxC= 1.00D-01 BMatC= 2.99D-09 BMatP= 3.65D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.587D-01 0.114D+00 0.945D+00
Coeff: -0.587D-01 0.114D+00 0.945D+00
Gap= 0.145 Goal= None Shift= 0.000
RMSDP=7.45D-07 MaxDP=1.39D-05 DE=-5.28D-08 OVMax= 6.98D-05
Cycle 12 Pass 1 IDiag 1:
E= -460.701362285286 Delta-E= -0.000000007322 Rises=F Damp=F
DIIS: error= 3.36D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -460.701362285286 IErMin= 4 ErrMin= 3.36D-06
ErrMax= 3.36D-06 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 2.99D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.168D+00-0.356D-01 0.664D+00 0.540D+00
Coeff: -0.168D+00-0.356D-01 0.664D+00 0.540D+00
Gap= 0.145 Goal= None Shift= 0.000
RMSDP=4.04D-07 MaxDP=1.02D-05 DE=-7.32D-09 OVMax= 3.96D-05
Cycle 13 Pass 1 IDiag 1:
E= -460.701362289648 Delta-E= -0.000000004363 Rises=F Damp=F
DIIS: error= 7.48D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -460.701362289648 IErMin= 5 ErrMin= 7.48D-07
ErrMax= 7.48D-07 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 2.59D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.541D-01-0.334D-01 0.811D-01 0.211D+00 0.795D+00
Coeff: -0.541D-01-0.334D-01 0.811D-01 0.211D+00 0.795D+00
Gap= 0.145 Goal= None Shift= 0.000
RMSDP=1.60D-07 MaxDP=2.95D-06 DE=-4.36D-09 OVMax= 1.36D-05
Cycle 14 Pass 1 IDiag 1:
E= -460.701362290049 Delta-E= -0.000000000401 Rises=F Damp=F
DIIS: error= 5.27D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -460.701362290049 IErMin= 6 ErrMin= 5.27D-07
ErrMax= 5.27D-07 EMaxC= 1.00D-01 BMatC= 8.17D-11 BMatP= 1.79D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.666D-02-0.140D-01-0.122D+00 0.619D-02 0.511D+00 0.613D+00
Coeff: 0.666D-02-0.140D-01-0.122D+00 0.619D-02 0.511D+00 0.613D+00
Gap= 0.145 Goal= None Shift= 0.000
RMSDP=8.09D-08 MaxDP=1.36D-06 DE=-4.01D-10 OVMax= 8.01D-06
Cycle 15 Pass 1 IDiag 1:
E= -460.701362290171 Delta-E= -0.000000000122 Rises=F Damp=F
DIIS: error= 1.08D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -460.701362290171 IErMin= 7 ErrMin= 1.08D-07
ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 6.02D-12 BMatP= 8.17D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.960D-02-0.251D-02-0.670D-01-0.149D-01 0.141D+00 0.288D+00
Coeff-Com: 0.645D+00
Coeff: 0.960D-02-0.251D-02-0.670D-01-0.149D-01 0.141D+00 0.288D+00
Coeff: 0.645D+00
Gap= 0.145 Goal= None Shift= 0.000
RMSDP=1.75D-08 MaxDP=3.67D-07 DE=-1.22D-10 OVMax= 1.14D-06
Cycle 16 Pass 1 IDiag 1:
E= -460.701362290180 Delta-E= -0.000000000009 Rises=F Damp=F
DIIS: error= 3.94D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -460.701362290180 IErMin= 8 ErrMin= 3.94D-08
ErrMax= 3.94D-08 EMaxC= 1.00D-01 BMatC= 6.36D-13 BMatP= 6.02D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.319D-02 0.363D-03-0.152D-01-0.365D-02 0.253D-02 0.629D-01
Coeff-Com: 0.253D+00 0.697D+00
Coeff: 0.319D-02 0.363D-03-0.152D-01-0.365D-02 0.253D-02 0.629D-01
Coeff: 0.253D+00 0.697D+00
Gap= 0.145 Goal= None Shift= 0.000
RMSDP=7.18D-09 MaxDP=2.53D-07 DE=-9.09D-12 OVMax= 5.69D-07
SCF Done: E(RB2PLYPD) = -460.701362290 A.U. after 16 cycles
Convg = 0.7183D-08 -V/T = 2.0072
KE= 4.574056498535D+02 PE=-2.070286569942D+03 EE= 6.513509910811D+02
Leave Link 502 at Tue Feb 24 16:34:23 2015, MaxMem= 655360000 cpu: 148.2
(Enter /opt/g09/l801.exe)
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.14D-04
Largest core mixing into a valence orbital is 2.68D-05
Range of M.O.s used for correlation: 13 196
NBasis= 196 NAE= 40 NBE= 40 NFC= 12 NFV= 0
NROrb= 184 NOA= 28 NOB= 28 NVA= 156 NVB= 156
**** Warning!!: The largest alpha MO coefficient is 0.16973882D+02
Leave Link 801 at Tue Feb 24 16:34:23 2015, MaxMem= 655360000 cpu: 0.9
(Enter /opt/g09/l906.exe)
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Frozen-core derivative calculation, NFC= 12 NFV= 0.
FulOut=F Deriv=T AODrv=T NAtomX= 20
MMem= 0 MDisk= 28 MDiskD= 28
W3Min= 1536640 MinDsk= 4226074 NBas6D= 196
NBas2D= 19630 NTT= 19306 LW2= 3000000
MDV= 654928106 MDiskM= 46267 NBas2p= 17305
Disk-based method using ON**2 memory for 28 occupieds at a time.
Permanent disk used for amplitudes= 48367800 words.
Estimated scratch disk usage= 367309500 words.
IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
IMap= 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
Actual scratch disk usage= 329764540 words.
JobTyp=1 Pass 1: I= 13 to 40 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
(rs|ai) integrals will be sorted in core.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1476043800D+00 E2= -0.7045432336D-01
alpha-beta T2 = 0.8115284985D+00 E2= -0.3866839558D+00
beta-beta T2 = 0.1476043800D+00 E2= -0.7045432336D-01
The integrals were generated 1 times.
E2(B2PLYPD) = -0.5275926025D+00 E(B2PLYPD) = -0.46122895489270D+03
Leave Link 906 at Tue Feb 24 16:39:47 2015, MaxMem= 655360000 cpu: 1819.5
(Enter /opt/g09/l1101.exe)
Using compressed Sx but separate Hx and Fx, NAtomX= 20.
Will process 21 centers per pass.
R6Disp: Adding dispersion energy 1st derivatives to the gradient.
Leave Link 1101 at Tue Feb 24 16:39:47 2015, MaxMem= 655360000 cpu: 2.2
(Enter /opt/g09/l1102.exe)
Leave Link 1102 at Tue Feb 24 16:39:47 2015, MaxMem= 655360000 cpu: 0.1
(Enter /opt/g09/l1110.exe)
Forming Gx(P) for the SCF density, NAtomX= 20.
Integral derivatives from FoFDir/FoFCou, PRISM(SPDF).
Do as many integral derivatives as possible in FoFDir.
G2DrvN: MDV= 655359736.
G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 0 NGrid= 0.
Symmetry not used in FoFCou.
FoFDir/FoFCou used for L=0 through L=2.
End of G2Drv Frequency-dependent properties file 721 does not exist.
End of G2Drv Frequency-dependent properties file 722 does not exist.
Leave Link 1110 at Tue Feb 24 16:40:27 2015, MaxMem= 655360000 cpu: 234.8
(Enter /opt/g09/l1002.exe)
Minotr: Closed shell wavefunction.
IDoAtm=11111111111111111111
Frozen-core window.
Direct CPHF calculation.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
MDV= 655359796 using IRadAn= 2.
Generate precomputed XC quadrature information.
Keep R1 ints in memory in canonical form, NReq=187196398.
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Solving linear equations simultaneously, MaxMat= 0.
There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5.
60 vectors produced by pass 0 Test12= 9.90D-15 1.59D-09 XBig12= 6.61D+02 2.46D+01.
AX will form 60 AO Fock derivatives at one time.
60 vectors produced by pass 1 Test12= 9.90D-15 1.59D-09 XBig12= 8.22D+01 2.54D+00.
60 vectors produced by pass 2 Test12= 9.90D-15 1.59D-09 XBig12= 2.72D+00 2.04D-01.
60 vectors produced by pass 3 Test12= 9.90D-15 1.59D-09 XBig12= 2.12D-02 1.52D-02.
60 vectors produced by pass 4 Test12= 9.90D-15 1.59D-09 XBig12= 1.01D-04 9.80D-04.
60 vectors produced by pass 5 Test12= 9.90D-15 1.59D-09 XBig12= 3.13D-07 4.83D-05.
40 vectors produced by pass 6 Test12= 9.90D-15 1.59D-09 XBig12= 7.17D-10 1.95D-06.
3 vectors produced by pass 7 Test12= 9.90D-15 1.59D-09 XBig12= 1.73D-12 1.41D-07.
2 vectors produced by pass 8 Test12= 9.90D-15 1.59D-09 XBig12= 4.49D-15 8.59D-09.
Inverted reduced A of dimension 405 with in-core refinement.
FullF1: Do perturbations 1 to 63.
Saving first derivative matrices.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Leave Link 1002 at Tue Feb 24 16:41:36 2015, MaxMem= 655360000 cpu: 392.2
(Enter /opt/g09/l811.exe)
MDV= 655360000.
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Form MO integral derivatives with frozen-active canonical formalism.
MOERI=1 MOERIx=1 NAtoms= 20 NAtomX= 20.
Discarding MO integrals.
MO basis two electron integral derivatives will not be stored on disk.
IAlg= 3 DoFC=T DoPWx=T Debug=F.
Frozen-core window: NFC= 12 NFV= 0.
Reordered first order wavefunction length = 77875200
In DefCFB: NBatch= 1 ICI= 40 ICA=156 LFMax= 39
Large arrays: LIAPS= 958863360 LIARS= 128419200 words.
In StABat: MaxSiz= 15 MinSiz= 2 NAtomB= 14
DoIAMN: NPSUse= 8.
Leave Link 811 at Tue Feb 24 16:54:37 2015, MaxMem= 655360000 cpu: 4453.2
(Enter /opt/g09/l804.exe)
Frozen-core window: NFC= 12 NFV= 0.
Closed-shell transformation, MDV= 655360000 ITran=4 ISComp=1.
Semi-Direct transformation.
ModeAB= 4 MOrb= 40 LenV= 654390363
LASXX= 128981190 LTotXX= 128981190 LenRXX= 260164750
LTotAB= 131183560 MaxLAS= 126427840 LenRXY= 0
NonZer= 389145940 LenScr= 586008576 LnRSAI= 126427840
LnScr1= 190417920 LExtra= 0 Total= 1163019086
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 8
JobTyp=0 Pass 1: I= 1 to 40.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.
Begin second half transformation for I= 40.
Complete sort for second half transformation.
Second half transformation complete.
SymMOI: orbitals are not symmetric.
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1476043800D+00 E2= -0.7045432336D-01
alpha-beta T2 = 0.8115284985D+00 E2= -0.3866839558D+00
beta-beta T2 = 0.1476043800D+00 E2= -0.7045432336D-01
E2(B2PLYPD) = -0.5275926025D+00 E(B2PLYPD) = -0.46122895489270D+03
Leave Link 804 at Tue Feb 24 16:57:36 2015, MaxMem= 655360000 cpu: 985.7
(Enter /opt/g09/l1002.exe)
Minotr: Closed shell wavefunction.
Computing MP2/KS-MP2 derivatives.
Using Z-Vector for PSCF gradient.
Skipping F1 and S1 gradient terms here.
IDoAtm=11111111111111111111
Frozen-core window.
Direct CPHF calculation.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum.
NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
MDV= 655359796 using IRadAn= 0.
Generate precomputed XC quadrature information.
Keep R1 ints in memory in canonical form, NReq=187201109.
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Solving linear equations separately, MaxMat= 0.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.00D-03 Max=3.83D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=6.68D-04 Max=1.91D-02
LinEq1: Iter= 2 NonCon= 1 RMS=3.38D-04 Max=1.38D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.61D-04 Max=6.18D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.19D-04 Max=4.99D-03
LinEq1: Iter= 5 NonCon= 1 RMS=6.95D-05 Max=1.44D-03
LinEq1: Iter= 6 NonCon= 1 RMS=3.44D-05 Max=1.31D-03
LinEq1: Iter= 7 NonCon= 1 RMS=2.85D-05 Max=7.57D-04
LinEq1: Iter= 8 NonCon= 1 RMS=1.67D-05 Max=4.82D-04
LinEq1: Iter= 9 NonCon= 1 RMS=1.30D-05 Max=2.63D-04
LinEq1: Iter= 10 NonCon= 1 RMS=5.16D-06 Max=9.33D-05
LinEq1: Iter= 11 NonCon= 1 RMS=2.15D-06 Max=3.99D-05
LinEq1: Iter= 12 NonCon= 1 RMS=8.86D-07 Max=2.19D-05
LinEq1: Iter= 13 NonCon= 1 RMS=2.86D-07 Max=5.14D-06
LinEq1: Iter= 14 NonCon= 1 RMS=1.61D-07 Max=4.29D-06
LinEq1: Iter= 15 NonCon= 1 RMS=7.30D-08 Max=1.31D-06
LinEq1: Iter= 16 NonCon= 1 RMS=3.44D-08 Max=5.57D-07
LinEq1: Iter= 17 NonCon= 1 RMS=2.43D-08 Max=4.42D-07
LinEq1: Iter= 18 NonCon= 1 RMS=1.21D-08 Max=3.17D-07
LinEq1: Iter= 19 NonCon= 1 RMS=4.49D-09 Max=1.27D-07
LinEq1: Iter= 20 NonCon= 1 RMS=1.65D-09 Max=3.34D-08
LinEq1: Iter= 21 NonCon= 1 RMS=6.56D-10 Max=1.10D-08
LinEq1: Iter= 22 NonCon= 1 RMS=2.84D-10 Max=3.02D-09
LinEq1: Iter= 23 NonCon= 1 RMS=7.97D-11 Max=1.28D-09
LinEq1: Iter= 24 NonCon= 0 RMS=3.47D-11 Max=6.95D-10
Linear equations converged to 1.000D-10 1.000D-09 after 24 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Leave Link 1002 at Tue Feb 24 16:58:19 2015, MaxMem= 655360000 cpu: 256.4
(Enter /opt/g09/l1102.exe)
Use density number 2.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
Leave Link 1102 at Tue Feb 24 16:58:19 2015, MaxMem= 655360000 cpu: 0.6
(Enter /opt/g09/l1110.exe)
Forming Gx(P) for generalized density number 2 NAtomX= 20.
Integral derivatives from FoFDir/FoFCou, PRISM(SPDF).
Do as many integral derivatives as possible in FoFDir.
G2DrvN: MDV= 655359736.
G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 0 NGrid= 0.
Symmetry not used in FoFCou.
FoFDir/FoFCou used for L=0 through L=2.
End of G2Drv Frequency-dependent properties file 721 does not exist.
End of G2Drv Frequency-dependent properties file 722 does not exist.
Leave Link 1110 at Tue Feb 24 16:59:06 2015, MaxMem= 655360000 cpu: 241.9
(Enter /opt/g09/l1112.exe)
MP22nd: MDV= 655360000
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Generate precomputed XC quadrature information.
This link is doing NAtomX= 20 total of 63 degrees of freedom.
Using ON3 I/O method in MakUI.
Frozen-core window: NFC= 12 NFV= 0.
Using Ix for Sx.
Use MO integrals over full window.
Using OV2 memory method for fx*t*t/D, MaxI= 40 DoOO2=F NP= 8.
R2 and R3 integrals will be kept in memory, NReq= 376563530.
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
DD1Dir will call FoFMem 1 times, MxPair= 3980
NAB= 1600 NAA= 780 NBB= 0.
Symmetry is being used.
R6Disp: Adding dispersion energy 1st derivatives to the gradient.
Discarding MO integrals.
Leave Link 1112 at Tue Feb 24 17:10:19 2015, MaxMem= 655360000 cpu: 4976.6
(Enter /opt/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A)
(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 -- -10.65886 -10.65835 -10.65765 -10.65686 -10.64429
Alpha occ. eigenvalues -- -10.64392 -10.63592 -10.63575 -10.63193 -10.63127
Alpha occ. eigenvalues -- -10.62672 -10.62647 -0.94518 -0.94132 -0.88655
Alpha occ. eigenvalues -- -0.86645 -0.84127 -0.82228 -0.74582 -0.73398
Alpha occ. eigenvalues -- -0.63969 -0.63255 -0.59249 -0.59006 -0.56655
Alpha occ. eigenvalues -- -0.56521 -0.53653 -0.53472 -0.48009 -0.47920
Alpha occ. eigenvalues -- -0.44223 -0.40030 -0.38148 -0.33021 -0.32035
Alpha occ. eigenvalues -- -0.31990 -0.31831 -0.30793 -0.28989 -0.19814
Alpha virt. eigenvalues -- -0.05357 0.04096 0.07812 0.09887 0.10459
Alpha virt. eigenvalues -- 0.11993 0.12736 0.18205 0.18230 0.18567
Alpha virt. eigenvalues -- 0.20232 0.20501 0.20893 0.21190 0.22539
Alpha virt. eigenvalues -- 0.22940 0.24652 0.29690 0.32974 0.33105
Alpha virt. eigenvalues -- 0.44619 0.44746 0.46311 0.47204 0.48443
Alpha virt. eigenvalues -- 0.49757 0.50894 0.51514 0.52067 0.54667
Alpha virt. eigenvalues -- 0.58460 0.59737 0.60494 0.61388 0.63472
Alpha virt. eigenvalues -- 0.65042 0.65645 0.66063 0.67180 0.67298
Alpha virt. eigenvalues -- 0.69833 0.71205 0.71418 0.74099 0.75489
Alpha virt. eigenvalues -- 0.77117 0.77573 0.78025 0.80210 0.81109
Alpha virt. eigenvalues -- 0.83611 0.83655 0.85187 0.87710 0.89103
Alpha virt. eigenvalues -- 0.91668 0.92954 0.94078 0.94365 0.96649
Alpha virt. eigenvalues -- 0.97214 0.98053 0.98759 0.99229 1.02640
Alpha virt. eigenvalues -- 1.03982 1.05135 1.05630 1.09278 1.10872
Alpha virt. eigenvalues -- 1.13373 1.13483 1.19216 1.19663 1.24789
Alpha virt. eigenvalues -- 1.29833 1.30027 1.34308 1.35876 1.36416
Alpha virt. eigenvalues -- 1.45497 1.46713 1.52742 1.53565 1.55469
Alpha virt. eigenvalues -- 1.56139 1.60630 1.64171 1.64794 1.66478
Alpha virt. eigenvalues -- 1.66606 1.67133 1.67318 1.69583 1.72052
Alpha virt. eigenvalues -- 1.74143 1.75113 1.76897 1.78991 1.81494
Alpha virt. eigenvalues -- 1.88094 1.89766 1.91102 2.00873 2.02237
Alpha virt. eigenvalues -- 2.03708 2.04253 2.05056 2.06978 2.07849
Alpha virt. eigenvalues -- 2.09395 2.09625 2.11437 2.14150 2.14577
Alpha virt. eigenvalues -- 2.21130 2.24153 2.25287 2.25492 2.35000
Alpha virt. eigenvalues -- 2.37373 2.38128 2.41420 2.46451 2.49475
Alpha virt. eigenvalues -- 2.51791 2.61763 2.62417 2.71781 2.72087
Alpha virt. eigenvalues -- 2.85440 2.86257 2.86810 2.87331 2.88117
Alpha virt. eigenvalues -- 2.88736 3.02424 3.09240 3.23778 3.24070
Alpha virt. eigenvalues -- 3.38082 3.39567 3.59199 3.59667 4.22657
Alpha virt. eigenvalues -- 4.23026 4.30557 4.33360 4.39157 4.39790
Alpha virt. eigenvalues -- 4.44545 4.47385 4.68661 4.72008 4.97571
Alpha virt. eigenvalues -- 4.99787
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.336986 0.087076 0.808513 -0.022995 -0.000537 -0.142008
2 C 0.087076 5.321558 -0.024985 0.812092 -0.138264 -0.000278
3 C 0.808513 -0.024985 4.676266 -0.008212 -0.000080 0.421617
4 C -0.022995 0.812092 -0.008212 4.675258 0.424057 0.000116
5 C -0.000537 -0.138264 -0.000080 0.424057 5.094004 0.000002
6 C -0.142008 -0.000278 0.421617 0.000116 0.000002 5.105761
7 C 0.000520 0.000151 -0.038167 0.000111 0.000001 0.521703
8 C 0.000187 0.000822 0.000017 -0.038774 0.519312 0.000000
9 H 0.365414 -0.030533 -0.014492 -0.011578 -0.000015 0.002269
10 H -0.030407 0.365856 -0.011219 -0.016118 0.002393 -0.000047
11 C -0.000021 -0.000740 0.000014 -0.008983 -0.024387 0.000000
12 C -0.000057 -0.000538 0.000002 -0.001756 0.005463 0.000000
13 H 0.000000 0.000007 0.000000 0.000029 -0.000035 0.000000
14 C -0.000564 0.000066 -0.009733 0.000034 -0.000004 -0.025095
15 C -0.000525 -0.000031 -0.001711 -0.000083 0.000004 0.005262
16 H 0.000007 0.000000 0.000029 -0.000001 0.000001 -0.000035
17 H 0.000081 0.000917 0.000039 -0.026471 0.367930 0.000001
18 H 0.000000 -0.000082 0.000000 0.002164 -0.042582 0.000000
19 H 0.001082 -0.000034 -0.028354 -0.000011 0.000000 0.368417
20 H -0.000090 -0.000002 0.002109 0.000000 0.000000 -0.043233
7 8 9 10 11 12
1 C 0.000520 0.000187 0.365414 -0.030407 -0.000021 -0.000057
2 C 0.000151 0.000822 -0.030533 0.365856 -0.000740 -0.000538
3 C -0.038167 0.000017 -0.014492 -0.011219 0.000014 0.000002
4 C 0.000111 -0.038774 -0.011578 -0.016118 -0.008983 -0.001756
5 C 0.000001 0.519312 -0.000015 0.002393 -0.024387 0.005463
6 C 0.521703 0.000000 0.002269 -0.000047 0.000000 0.000000
7 C 5.219706 0.000000 -0.000032 0.000072 0.000000 0.000000
8 C 0.000000 5.223966 0.000439 -0.000047 0.411139 -0.210491
9 H -0.000032 0.000439 0.461757 0.000665 0.000284 0.000042
10 H 0.000072 -0.000047 0.000665 0.471195 0.000014 0.000010
11 C 0.000000 0.411139 0.000284 0.000014 4.553536 0.803171
12 C 0.000000 -0.210491 0.000042 0.000010 0.803171 5.562539
13 H 0.000000 0.002527 0.000001 0.000000 0.021043 0.338906
14 C 0.412876 0.000000 0.000013 -0.000004 0.000000 0.000000
15 C -0.212090 0.000003 0.000011 -0.000002 0.000000 0.000000
16 H 0.002529 0.000000 0.000000 0.000000 0.000000 0.000000
17 H -0.000001 -0.039927 -0.000006 -0.000045 0.001784 -0.000124
18 H 0.000000 0.367796 0.000001 0.000001 -0.024707 0.001553
19 H -0.039974 0.000000 -0.000032 0.000031 0.000000 0.000000
20 H 0.367260 0.000000 0.000001 0.000000 0.000000 0.000000
13 14 15 16 17 18
1 C 0.000000 -0.000564 -0.000525 0.000007 0.000081 0.000000
2 C 0.000007 0.000066 -0.000031 0.000000 0.000917 -0.000082
3 C 0.000000 -0.009733 -0.001711 0.000029 0.000039 0.000000
4 C 0.000029 0.000034 -0.000083 -0.000001 -0.026471 0.002164
5 C -0.000035 -0.000004 0.000004 0.000001 0.367930 -0.042582
6 C 0.000000 -0.025095 0.005262 -0.000035 0.000001 0.000000
7 C 0.000000 0.412876 -0.212090 0.002529 -0.000001 0.000000
8 C 0.002527 0.000000 0.000003 0.000000 -0.039927 0.367796
9 H 0.000001 0.000013 0.000011 0.000000 -0.000006 0.000001
10 H 0.000000 -0.000004 -0.000002 0.000000 -0.000045 0.000001
11 C 0.021043 0.000000 0.000000 0.000000 0.001784 -0.024707
12 C 0.338906 0.000000 0.000000 0.000000 -0.000124 0.001553
13 H 0.396304 0.000000 0.000000 0.000000 0.000000 0.000010
14 C 0.000000 4.549762 0.800031 0.021181 0.000003 0.000000
15 C 0.000000 0.800031 5.564387 0.338795 0.000051 0.000000
16 H 0.000000 0.021181 0.338795 0.396861 0.000005 0.000000
17 H 0.000000 0.000003 0.000051 0.000005 0.505646 -0.002885
18 H 0.000010 0.000000 0.000000 0.000000 -0.002885 0.505911
19 H 0.000000 0.001827 -0.000123 0.000000 0.000000 0.000000
20 H 0.000000 -0.024220 0.001645 0.000011 0.000000 0.000000
19 20
1 C 0.001082 -0.000090
2 C -0.000034 -0.000002
3 C -0.028354 0.002109
4 C -0.000011 0.000000
5 C 0.000000 0.000000
6 C 0.368417 -0.043233
7 C -0.039974 0.367260
8 C 0.000000 0.000000
9 H -0.000032 0.000001
10 H 0.000031 0.000000
11 C 0.000000 0.000000
12 C 0.000000 0.000000
13 H 0.000000 0.000000
14 C 0.001827 -0.024220
15 C -0.000123 0.001645
16 H 0.000000 0.000011
17 H 0.000000 0.000000
18 H 0.000000 0.000000
19 H 0.511794 -0.002934
20 H -0.002934 0.506591
Mulliken atomic charges:
1
1 C -0.402663
2 C -0.393057
3 C 0.228346
4 C 0.221123
5 C -0.207264
6 C -0.214452
7 C -0.234664
8 C -0.236970
9 H 0.225791
10 H 0.217653
11 C 0.267853
12 C -0.498720
13 H 0.241207
14 C 0.273828
15 C -0.495624
16 H 0.240615
17 H 0.193002
18 H 0.192822
19 H 0.188312
20 H 0.192863
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.176872
2 C -0.175404
3 C 0.228346
4 C 0.221123
5 C -0.014262
6 C -0.026140
7 C -0.041801
8 C -0.044148
11 C 0.267853
12 C -0.257513
14 C 0.273828
15 C -0.255008
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 C -0.030466
2 C 0.041537
3 C -0.265125
4 C -0.216558
5 C 0.162341
6 C 0.249637
7 C -0.055123
8 C -0.008105
9 H 0.115170
10 H 0.118810
11 C -0.025191
12 C -0.310757
13 H 0.221282
14 C -0.051321
15 C -0.247570
16 H 0.201231
17 H 0.030059
18 H 0.019428
19 H 0.023335
20 H 0.027386
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.084704
2 C 0.160347
3 C -0.265125
4 C -0.216558
5 C 0.192400
6 C 0.272972
7 C -0.027737
8 C 0.011324
9 H 0.000000
10 H 0.000000
11 C -0.025191
12 C -0.089476
13 H 0.000000
14 C -0.051321
15 C -0.046339
16 H 0.000000
17 H 0.000000
18 H 0.000000
19 H 0.000000
20 H 0.000000
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 3072.5667
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.2460 Y= -0.1359 Z= 0.1493 Tot= 0.3183
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -64.2661 YY= -56.9740 ZZ= -70.0155
XY= 1.8686 XZ= -5.1286 YZ= -0.2865
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.5142 YY= 6.7778 ZZ= -6.2636
XY= 1.8686 XZ= -5.1286 YZ= -0.2865
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -16.6544 YYY= 20.6351 ZZZ= -0.1676 XYY= 7.8135
XXY= -30.0990 XXZ= -6.0207 XZZ= 5.3557 YZZ= -5.3676
YYZ= -1.5592 XYZ= 15.6994
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3170.7195 YYYY= -611.4790 ZZZZ= -263.2547 XXXY= -17.3048
XXXZ= -142.0770 YYYX= -16.9382 YYYZ= -28.0433 ZZZX= -13.7009
ZZZY= 0.8917 XXYY= -595.8589 XXZZ= -624.8616 YYZZ= -148.3447
XXYZ= 36.3549 YYXZ= -8.9254 ZZXY= -15.9623
N-N= 5.008285667167D+02 E-N=-2.070286569660D+03 KE= 4.574056498535D+02
Exact polarizability: 302.641 1.304 137.063 -8.634 0.686 69.751
Approx polarizability: 464.232 35.840 200.303 6.794 8.450 94.178
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Feb 24 17:10:19 2015, MaxMem= 655360000 cpu: 1.2
(Enter /opt/g09/l701.exe)
Compute integral second derivatives.
... and contract with generalized density number 2.
R6Disp: Adding dispersion energy 2nd derivatives to the Hessian.
Leave Link 701 at Tue Feb 24 17:10:19 2015, MaxMem= 655360000 cpu: 1.0
(Enter /opt/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Tue Feb 24 17:10:19 2015, MaxMem= 655360000 cpu: 0.1
(Enter /opt/g09/l703.exe)
Compute integral second derivatives, UseDBF=F ICtDFT= 0.
Integral derivatives from FoFDir, PRISM(SPDF).
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 0 NGrid= 0.
Symmetry not used in FoFCou.
Leave Link 703 at Tue Feb 24 17:10:52 2015, MaxMem= 655360000 cpu: 257.3
(Enter /opt/g09/l716.exe)
Dipole =-6.55975692D-02-6.32119784D-02 4.48807733D-02
Polarizability= 3.02641444D+02 1.30354731D+00 1.37062974D+02
-8.63400271D+00 6.86401420D-01 6.97507564D+01
Full mass-weighted force constant matrix:
Low frequencies --- -520.2148 -2.2510 -0.0002 0.0005 0.0009 1.4330
Low frequencies --- 4.1751 9.1525 24.7754
****** 1 imaginary frequencies (negative Signs) ******
Diagonal vibrational polarizability:
17.7171716 12.1092077 18.9614905
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
A A A
Frequencies -- -520.2148 9.0958 24.7742
Red. masses -- 9.2273 5.3772 4.9722
Frc consts -- 1.4713 0.0003 0.0018
IR Inten -- 0.5774 0.0144 0.0190
Atom AN X Y Z X Y Z X Y Z
1 6 0.26 0.12 0.52 0.03 0.18 -0.04 0.07 0.06 0.08
2 6 -0.32 -0.02 -0.51 -0.01 0.16 -0.01 0.06 -0.02 0.10
3 6 0.04 0.00 0.06 0.03 0.09 -0.06 0.07 0.06 0.05
4 6 -0.04 -0.02 -0.05 0.05 0.11 -0.01 0.07 -0.03 0.16
5 6 -0.05 -0.07 0.01 0.15 0.06 -0.04 0.11 -0.04 0.23
6 6 0.09 -0.02 -0.01 0.01 -0.05 -0.07 0.05 0.02 0.00
7 6 0.01 0.01 -0.02 -0.09 -0.11 -0.02 -0.01 -0.01 -0.08
8 6 0.01 -0.02 0.01 0.17 -0.05 -0.02 0.04 -0.03 0.12
9 1 -0.33 0.04 -0.12 0.05 0.27 -0.04 0.09 0.08 0.09
10 1 0.20 0.23 0.13 -0.09 0.19 0.01 0.06 -0.06 0.05
11 6 0.00 0.01 0.00 0.10 -0.13 0.03 -0.09 -0.01 -0.09
12 6 0.00 0.00 0.00 0.05 -0.19 0.08 -0.21 0.01 -0.28
13 1 0.00 0.00 0.00 -0.01 -0.25 0.12 -0.31 0.02 -0.44
14 6 -0.01 0.00 0.00 -0.20 -0.05 0.05 -0.06 0.00 -0.12
15 6 0.00 0.00 0.00 -0.30 0.00 0.11 -0.11 0.00 -0.17
16 1 0.00 0.00 0.00 -0.38 0.05 0.16 -0.15 0.01 -0.21
17 1 -0.04 -0.07 0.04 0.21 0.11 -0.08 0.20 -0.05 0.37
18 1 -0.01 -0.01 0.04 0.25 -0.09 -0.04 0.09 -0.04 0.20
19 1 0.07 -0.02 -0.05 0.09 -0.11 -0.12 0.08 0.01 0.02
20 1 0.00 -0.03 -0.07 -0.09 -0.22 -0.03 -0.01 -0.05 -0.11
4 5 6
A A A
Frequencies -- 32.6878 76.2096 83.4120
Red. masses -- 5.1156 4.4745 4.7740
Frc consts -- 0.0032 0.0153 0.0196
IR Inten -- 0.0415 0.2601 0.0777
Atom AN X Y Z X Y Z X Y Z
1 6 -0.10 -0.02 -0.05 -0.02 -0.06 0.19 0.15 0.00 -0.02
2 6 0.05 -0.12 -0.13 0.03 -0.05 0.16 0.10 -0.15 0.04
3 6 -0.09 0.04 0.05 -0.03 0.01 0.13 0.15 0.08 -0.04
4 6 0.06 -0.13 -0.09 0.08 -0.08 0.07 0.03 -0.11 0.09
5 6 0.05 -0.10 0.02 0.02 -0.07 -0.05 -0.12 -0.06 -0.05
6 6 -0.05 0.07 0.16 -0.10 0.02 -0.11 0.16 0.07 0.00
7 6 -0.06 0.06 0.13 -0.12 0.01 -0.23 0.11 0.03 0.03
8 6 0.08 -0.02 0.09 -0.02 -0.03 -0.11 -0.18 -0.01 -0.14
9 1 -0.17 -0.05 -0.11 -0.02 -0.12 0.21 0.17 0.01 0.00
10 1 0.09 -0.17 -0.17 0.03 -0.02 0.20 0.12 -0.21 -0.03
11 6 0.15 0.05 0.05 0.08 0.02 -0.08 -0.10 -0.02 -0.01
12 6 0.22 0.12 0.02 0.20 0.10 -0.06 -0.03 -0.05 0.13
13 1 0.28 0.18 -0.01 0.29 0.16 -0.05 0.04 -0.07 0.25
14 6 -0.13 0.04 -0.05 -0.07 0.04 -0.05 -0.03 0.08 0.01
15 6 -0.19 0.02 -0.22 -0.04 0.07 0.14 -0.22 0.15 -0.01
16 1 -0.24 0.00 -0.36 0.00 0.10 0.30 -0.37 0.20 -0.03
17 1 0.02 -0.14 0.08 -0.01 -0.07 -0.09 -0.21 -0.07 -0.13
18 1 0.05 0.01 0.19 -0.11 0.00 -0.18 -0.30 0.01 -0.31
19 1 -0.01 0.08 0.28 -0.16 0.01 -0.22 0.20 0.05 0.01
20 1 -0.03 0.07 0.23 -0.19 -0.02 -0.45 0.13 -0.04 0.09
7 8 9
A A A
Frequencies -- 129.1891 137.8124 251.5962
Red. masses -- 4.2540 4.1348 5.0783
Frc consts -- 0.0418 0.0463 0.1894
IR Inten -- 0.3735 0.6840 4.7443
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.28 -0.04 -0.04 0.18 0.00 0.07 -0.05 -0.07
2 6 -0.15 0.03 0.11 0.22 -0.11 -0.12 0.10 -0.04 -0.06
3 6 0.00 0.12 -0.08 -0.03 0.12 0.12 0.11 0.17 0.09
4 6 -0.02 -0.06 0.16 0.15 -0.06 -0.02 -0.19 0.14 -0.04
5 6 -0.03 -0.08 0.01 0.02 0.02 0.01 -0.12 0.09 -0.04
6 6 0.01 -0.01 0.00 -0.07 0.00 0.02 0.11 0.09 0.12
7 6 -0.02 -0.03 0.10 -0.13 -0.03 -0.06 -0.09 -0.03 -0.07
8 6 -0.09 -0.09 -0.09 -0.03 0.09 -0.06 -0.03 -0.14 0.08
9 1 0.06 0.51 -0.02 -0.13 0.31 -0.11 0.05 -0.18 -0.07
10 1 -0.31 0.03 0.05 0.37 -0.25 -0.26 0.23 -0.11 -0.12
11 6 -0.01 -0.05 -0.05 -0.04 0.05 0.00 -0.08 -0.20 0.11
12 6 0.17 0.07 -0.04 -0.12 -0.08 0.14 0.11 0.06 -0.12
13 1 0.30 0.15 -0.02 -0.17 -0.17 0.24 0.21 0.20 -0.24
14 6 0.00 -0.06 0.04 -0.06 -0.04 -0.02 -0.16 -0.01 -0.08
15 6 0.12 -0.13 -0.09 0.14 -0.11 0.00 0.10 -0.06 0.08
16 1 0.19 -0.19 -0.18 0.28 -0.16 0.03 0.22 -0.09 0.16
17 1 -0.03 -0.06 -0.04 -0.03 -0.03 0.07 -0.04 0.17 -0.14
18 1 -0.18 -0.07 -0.21 -0.08 0.10 -0.11 0.13 -0.20 0.06
19 1 0.07 -0.06 -0.03 -0.04 -0.03 -0.04 0.26 0.05 0.24
20 1 0.01 -0.04 0.17 -0.16 -0.04 -0.19 -0.10 -0.15 -0.13
10 11 12
A A A
Frequencies -- 258.2130 280.1972 291.4208
Red. masses -- 4.2825 4.1025 3.8546
Frc consts -- 0.1682 0.1898 0.1929
IR Inten -- 1.0893 2.4842 2.1111
Atom AN X Y Z X Y Z X Y Z
1 6 -0.08 0.13 -0.04 -0.01 0.18 -0.06 0.00 0.07 0.11
2 6 0.09 0.01 -0.12 -0.08 -0.03 0.07 0.15 -0.07 0.04
3 6 -0.07 -0.18 0.09 0.01 -0.03 0.11 -0.02 -0.01 0.03
4 6 -0.05 0.11 0.08 0.01 -0.10 -0.07 -0.03 0.04 -0.02
5 6 0.02 0.07 0.13 -0.09 -0.07 -0.17 -0.11 0.06 -0.13
6 6 -0.06 -0.10 0.07 0.04 -0.05 0.17 -0.09 -0.04 -0.18
7 6 0.10 0.01 -0.07 0.06 -0.03 -0.10 0.02 0.02 0.07
8 6 -0.06 -0.07 -0.04 0.04 0.01 0.08 0.02 -0.04 0.07
9 1 -0.14 0.33 -0.14 0.00 0.40 -0.08 -0.01 0.25 0.07
10 1 0.26 -0.14 -0.27 -0.26 0.03 0.08 0.31 -0.13 0.01
11 6 -0.13 -0.12 -0.05 0.13 0.05 0.14 0.04 -0.08 0.17
12 6 0.13 0.02 0.02 -0.11 0.00 -0.08 -0.02 0.03 -0.12
13 1 0.25 0.10 0.04 -0.19 -0.02 -0.15 -0.03 0.08 -0.22
14 6 0.19 -0.03 -0.08 0.11 -0.06 -0.16 0.09 0.03 0.20
15 6 -0.10 0.11 0.03 -0.04 0.06 0.09 -0.05 -0.01 -0.14
16 1 -0.24 0.18 0.10 -0.13 0.13 0.20 -0.10 -0.01 -0.24
17 1 0.19 0.12 0.23 -0.28 -0.08 -0.36 -0.18 0.10 -0.32
18 1 0.03 -0.12 -0.11 -0.04 0.05 0.10 0.06 -0.06 0.02
19 1 -0.19 -0.02 0.10 0.03 0.00 0.28 -0.20 -0.07 -0.48
20 1 0.07 0.16 -0.13 0.04 0.06 -0.17 -0.01 0.04 -0.03
13 14 15
A A A
Frequencies -- 380.4118 412.6858 452.7531
Red. masses -- 4.5752 3.9540 6.5759
Frc consts -- 0.3901 0.3968 0.7942
IR Inten -- 3.8602 14.5160 1.6679
Atom AN X Y Z X Y Z X Y Z
1 6 -0.03 -0.03 0.06 0.00 -0.10 -0.18 0.03 0.04 -0.04
2 6 0.07 0.04 -0.09 -0.10 0.09 -0.14 0.05 -0.12 -0.02
3 6 -0.09 -0.12 -0.21 0.05 0.02 0.18 0.03 -0.19 0.03
4 6 0.17 0.00 0.22 0.08 -0.02 0.15 -0.34 0.15 0.21
5 6 0.01 0.06 0.01 0.04 0.00 0.06 -0.03 -0.05 0.02
6 6 -0.04 0.01 -0.01 0.02 0.01 0.05 0.03 0.00 0.01
7 6 -0.01 0.03 0.07 -0.03 -0.01 -0.10 0.01 0.02 -0.01
8 6 -0.03 0.01 -0.07 -0.05 0.01 -0.07 0.00 -0.05 -0.03
9 1 -0.05 -0.14 0.05 -0.09 -0.23 -0.24 0.02 0.29 -0.10
10 1 0.14 0.00 -0.11 -0.33 0.15 -0.14 0.25 -0.28 -0.17
11 6 0.09 -0.07 0.23 0.08 -0.02 0.15 0.36 0.22 -0.13
12 6 -0.06 0.03 -0.12 -0.05 0.01 -0.08 -0.04 -0.13 -0.03
13 1 0.03 0.03 -0.02 0.08 0.00 0.12 -0.04 -0.24 0.15
14 6 -0.12 0.01 -0.18 0.05 0.03 0.21 -0.17 0.11 0.03
15 6 0.05 0.02 0.10 -0.03 -0.02 -0.12 0.06 0.02 -0.02
16 1 0.05 -0.01 -0.02 0.05 0.02 0.13 0.12 0.00 -0.02
17 1 -0.14 0.10 -0.26 -0.06 0.02 -0.11 0.18 0.11 -0.07
18 1 -0.19 0.03 -0.46 -0.21 0.04 -0.37 -0.22 0.06 0.08
19 1 0.00 0.07 0.26 -0.03 -0.02 -0.13 -0.09 0.06 0.00
20 1 0.10 0.06 0.43 -0.12 -0.07 -0.43 0.01 -0.11 -0.03
16 17 18
A A A
Frequencies -- 458.2600 495.5632 499.1834
Red. masses -- 6.4205 1.5681 1.5290
Frc consts -- 0.7944 0.2269 0.2245
IR Inten -- 8.6594 4.5394 137.5137
Atom AN X Y Z X Y Z X Y Z
1 6 -0.07 -0.11 0.07 -0.01 -0.01 0.01 0.00 -0.03 -0.05
2 6 0.02 -0.05 -0.04 0.02 0.00 -0.02 -0.01 0.01 -0.04
3 6 -0.06 0.40 -0.06 -0.03 0.00 -0.07 0.02 0.02 0.09
4 6 -0.15 0.08 0.10 0.02 0.01 0.10 0.02 0.00 0.08
5 6 0.01 -0.01 0.04 -0.03 0.01 -0.05 -0.02 0.00 -0.03
6 6 -0.06 0.01 -0.02 0.00 0.01 0.05 -0.02 -0.01 -0.05
7 6 -0.04 -0.03 0.05 -0.02 0.00 -0.04 0.01 0.01 0.04
8 6 -0.02 -0.02 -0.05 0.03 -0.01 0.04 0.02 -0.01 0.03
9 1 -0.09 -0.40 0.09 -0.02 -0.07 0.01 -0.04 -0.04 -0.08
10 1 0.18 -0.12 -0.09 0.04 -0.02 -0.03 -0.10 0.04 -0.04
11 6 0.19 0.08 -0.01 -0.01 0.02 -0.06 -0.01 0.01 -0.04
12 6 -0.04 -0.06 -0.05 0.05 -0.02 0.08 0.04 -0.01 0.07
13 1 0.07 -0.11 0.20 -0.39 0.04 -0.61 -0.32 0.04 -0.50
14 6 0.33 -0.24 -0.10 0.03 -0.01 0.04 -0.01 -0.01 -0.04
15 6 -0.11 -0.04 0.06 -0.03 -0.01 -0.08 0.03 0.01 0.09
16 1 -0.24 -0.01 0.01 0.18 0.08 0.58 -0.23 -0.09 -0.69
17 1 0.10 0.07 -0.01 -0.06 0.04 -0.14 -0.06 0.02 -0.12
18 1 -0.15 0.03 -0.07 -0.01 0.00 -0.01 -0.04 0.01 -0.04
19 1 0.18 -0.11 -0.01 0.04 0.02 0.13 -0.04 -0.02 -0.14
20 1 -0.03 0.24 0.11 -0.01 0.02 0.02 -0.01 0.00 -0.04
19 20 21
A A A
Frequencies -- 572.8564 573.5936 600.7659
Red. masses -- 2.4835 2.5093 1.2356
Frc consts -- 0.4802 0.4864 0.2627
IR Inten -- 0.7317 9.5868 43.7618
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 0.01 0.01 -0.01 0.03 0.05 0.01 0.01 -0.01
2 6 -0.02 -0.01 0.05 0.01 -0.01 0.04 0.00 0.00 0.00
3 6 0.02 0.01 0.05 -0.05 -0.03 -0.19 0.01 -0.02 0.00
4 6 -0.08 0.01 -0.18 -0.02 0.00 -0.05 0.00 0.00 0.00
5 6 0.08 -0.03 0.14 0.02 0.00 0.03 0.00 0.00 0.00
6 6 0.00 -0.01 -0.04 0.05 0.03 0.16 0.00 0.01 0.00
7 6 0.03 0.00 0.04 -0.05 -0.02 -0.16 -0.01 0.01 0.00
8 6 -0.09 0.02 -0.14 -0.02 0.01 -0.04 0.00 0.00 0.00
9 1 0.04 0.09 0.03 0.04 -0.04 0.11 0.02 0.01 0.00
10 1 0.05 -0.03 0.03 0.15 -0.08 0.00 -0.01 0.00 0.00
11 6 0.07 -0.02 0.14 0.02 -0.01 0.04 0.00 0.00 0.00
12 6 0.02 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.00
13 1 -0.40 0.07 -0.64 -0.10 0.02 -0.17 0.00 0.01 -0.02
14 6 -0.02 0.00 -0.04 0.05 0.02 0.15 0.03 -0.02 -0.01
15 6 0.01 0.00 -0.01 0.01 0.00 0.04 -0.12 0.05 0.03
16 1 0.03 0.05 0.21 -0.21 -0.11 -0.70 0.88 -0.40 -0.22
17 1 0.10 -0.05 0.21 0.04 -0.01 0.07 0.01 0.00 0.01
18 1 -0.21 0.04 -0.33 -0.04 0.01 -0.07 0.00 0.00 0.00
19 1 -0.01 -0.01 -0.07 0.07 0.04 0.22 -0.01 0.01 -0.01
20 1 0.04 -0.01 0.10 -0.12 -0.05 -0.38 -0.01 0.01 0.00
22 23 24
A A A
Frequencies -- 604.0403 667.2951 703.4139
Red. masses -- 1.2379 1.3540 1.5237
Frc consts -- 0.2661 0.3552 0.4442
IR Inten -- 42.9964 44.3994 14.4568
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.01 0.00 0.00 -0.09 0.02 -0.02 -0.14 0.01
2 6 0.00 -0.02 0.00 0.08 -0.07 -0.04 -0.10 0.06 0.03
3 6 0.00 0.00 0.00 -0.02 0.02 -0.04 -0.01 0.06 -0.02
4 6 -0.02 0.00 0.01 -0.03 0.03 0.01 0.04 -0.02 0.02
5 6 0.01 -0.01 0.00 0.04 0.00 0.02 -0.01 0.01 -0.03
6 6 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.02 0.03
7 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.03 -0.01 0.02
8 6 0.01 0.01 -0.01 0.02 0.01 0.00 0.00 0.01 -0.02
9 1 -0.01 0.03 -0.02 -0.11 0.58 -0.22 -0.01 0.68 -0.13
10 1 -0.02 0.00 0.01 -0.43 0.38 0.44 0.49 -0.29 -0.26
11 6 -0.03 -0.02 0.02 -0.03 0.00 0.00 0.00 -0.01 0.01
12 6 0.09 0.09 -0.05 -0.01 0.01 0.01 0.00 0.00 0.00
13 1 -0.66 -0.64 0.35 0.05 0.06 -0.01 0.00 0.01 -0.02
14 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.02
15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00
16 1 0.01 0.00 0.00 0.01 0.01 0.01 0.05 0.00 0.01
17 1 0.01 0.00 -0.01 -0.03 0.01 -0.10 0.06 0.00 0.10
18 1 0.01 0.01 -0.01 -0.03 0.02 -0.11 0.09 -0.01 0.10
19 1 0.00 0.00 0.00 -0.04 -0.02 -0.08 -0.02 -0.05 -0.13
20 1 0.00 0.00 -0.01 -0.04 0.00 -0.10 -0.02 -0.04 -0.15
25 26 27
A A A
Frequencies -- 743.2923 744.3322 761.9137
Red. masses -- 4.4897 4.5296 1.4566
Frc consts -- 1.4615 1.4786 0.4982
IR Inten -- 0.3979 4.5689 25.4181
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 -0.03 0.02 0.13 -0.01 -0.05 0.00 0.01 0.00
2 6 0.05 0.12 0.00 -0.02 0.04 0.02 -0.03 0.00 0.02
3 6 -0.02 0.04 -0.01 0.08 -0.21 -0.02 0.00 0.00 -0.01
4 6 0.17 -0.01 -0.15 0.04 -0.01 -0.02 -0.05 0.01 -0.03
5 6 -0.20 0.13 0.18 -0.04 0.02 0.02 0.07 -0.03 0.04
6 6 0.00 -0.05 0.01 0.00 0.30 -0.01 0.01 0.00 0.02
7 6 0.04 -0.02 -0.01 -0.22 0.15 0.12 0.01 0.00 0.03
8 6 -0.17 -0.17 0.17 -0.04 -0.02 0.01 0.10 0.01 0.10
9 1 -0.04 0.12 -0.03 0.18 0.29 -0.06 0.03 -0.05 0.05
10 1 0.00 0.26 0.17 0.13 -0.03 -0.02 0.18 -0.18 -0.15
11 6 0.16 0.04 -0.14 0.03 0.01 -0.01 -0.06 0.00 -0.04
12 6 0.07 -0.11 -0.06 0.01 -0.02 -0.01 -0.01 0.02 0.01
13 1 -0.08 -0.31 0.10 -0.02 -0.05 0.00 0.08 0.03 0.10
14 6 -0.02 0.03 0.00 0.11 -0.17 -0.05 -0.01 0.00 -0.02
15 6 0.01 0.02 -0.01 -0.05 -0.13 0.03 0.00 0.00 0.00
16 1 0.06 0.00 -0.01 -0.28 -0.01 0.16 0.02 0.00 0.03
17 1 -0.43 0.11 -0.08 -0.04 0.01 0.06 -0.20 0.03 -0.45
18 1 -0.44 -0.10 -0.20 -0.02 -0.03 0.06 -0.35 0.10 -0.65
19 1 0.01 -0.05 0.01 -0.16 0.30 -0.30 -0.04 -0.02 -0.13
20 1 0.04 -0.03 0.00 -0.34 0.15 -0.28 -0.05 -0.03 -0.19
28 29 30
A A A
Frequencies -- 763.9588 909.1967 911.1984
Red. masses -- 1.4411 4.6726 3.5626
Frc consts -- 0.4955 2.2758 1.7428
IR Inten -- 6.9743 3.1051 2.2572
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 0.04 0.01 -0.14 0.02 0.05 0.12 -0.02 -0.01
2 6 0.02 -0.01 -0.01 -0.07 -0.13 0.03 -0.06 -0.10 -0.01
3 6 -0.03 0.01 -0.05 -0.08 -0.01 0.03 0.07 0.00 -0.02
4 6 0.01 0.00 0.01 -0.02 -0.08 0.02 -0.03 -0.07 0.00
5 6 -0.02 0.01 -0.01 -0.06 0.20 0.06 -0.05 0.16 0.06
6 6 0.02 -0.03 0.07 0.14 0.16 -0.05 -0.11 -0.13 0.05
7 6 0.07 0.00 0.12 0.21 0.06 -0.09 -0.18 -0.05 0.06
8 6 -0.02 0.00 -0.02 0.05 0.23 0.00 0.04 0.20 0.00
9 1 -0.01 -0.33 0.08 -0.34 -0.02 -0.13 0.42 0.06 0.28
10 1 -0.09 0.05 0.03 -0.31 -0.19 -0.13 -0.38 -0.20 -0.26
11 6 0.01 0.00 0.01 0.04 -0.09 -0.03 0.03 -0.08 -0.03
12 6 0.00 0.00 0.00 0.08 -0.12 -0.06 0.07 -0.10 -0.05
13 1 -0.02 -0.01 -0.02 0.12 -0.10 -0.08 0.10 -0.09 -0.07
14 6 -0.03 0.01 -0.06 -0.06 -0.08 0.03 0.05 0.07 -0.02
15 6 0.01 0.01 -0.01 -0.05 -0.14 0.04 0.04 0.12 -0.03
16 1 0.07 0.02 0.10 -0.02 -0.17 0.03 0.02 0.15 -0.02
17 1 0.05 0.00 0.10 -0.19 0.09 0.17 -0.20 0.07 0.10
18 1 0.09 -0.02 0.16 0.17 0.17 -0.13 0.16 0.15 -0.07
19 1 -0.14 -0.10 -0.45 -0.07 0.25 -0.15 0.04 -0.22 0.06
20 1 -0.17 -0.12 -0.70 0.27 -0.11 0.04 -0.20 0.09 0.04
31 32 33
A A A
Frequencies -- 930.9587 931.8024 937.8182
Red. masses -- 1.2424 1.2501 1.2382
Frc consts -- 0.6344 0.6395 0.6416
IR Inten -- 1.3585 1.3871 0.5123
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.04 -0.03 0.05
2 6 0.00 -0.01 0.01 -0.01 -0.01 0.02 0.04 0.03 -0.05
3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01
4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01
5 6 -0.06 0.02 -0.09 0.01 0.01 0.04 0.01 -0.01 -0.02
6 6 -0.01 -0.01 -0.03 -0.02 -0.01 -0.11 0.00 0.03 -0.04
7 6 -0.01 0.00 0.02 0.02 0.01 0.07 0.05 0.01 0.01
8 6 0.04 0.00 0.07 0.00 0.03 -0.02 -0.01 -0.04 0.01
9 1 -0.06 -0.02 -0.08 -0.15 0.00 -0.17 0.39 0.24 0.46
10 1 0.05 0.06 0.14 0.15 0.02 0.14 -0.46 -0.09 -0.44
11 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.02 0.00
12 6 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01
13 1 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.02
14 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01
15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01
16 1 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 0.01
17 1 0.39 -0.07 0.67 -0.14 0.02 -0.18 0.09 0.00 0.04
18 1 -0.27 0.06 -0.45 0.10 0.00 0.12 -0.06 -0.03 -0.02
19 1 0.07 0.01 0.18 0.25 0.08 0.70 0.04 0.09 0.26
20 1 -0.05 -0.01 -0.12 -0.15 -0.07 -0.47 -0.01 -0.05 -0.20
34 35 36
A A A
Frequencies -- 1028.2417 1063.7222 1076.0052
Red. masses -- 1.4447 2.8086 2.0112
Frc consts -- 0.9000 1.8724 1.3719
IR Inten -- 6.8244 2.3944 46.2350
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 -0.06 -0.12 0.00 0.03 0.12 -0.01 0.03
2 6 -0.01 0.01 -0.06 0.07 0.10 -0.02 0.07 0.08 0.05
3 6 0.00 0.03 0.01 -0.04 -0.05 0.02 0.04 0.03 -0.04
4 6 -0.01 0.01 0.02 -0.02 0.07 0.01 -0.01 0.06 -0.01
5 6 -0.02 -0.06 0.01 -0.02 -0.16 -0.02 -0.01 -0.11 -0.02
6 6 -0.06 -0.01 0.02 0.14 0.06 -0.04 -0.10 -0.05 0.03
7 6 0.07 0.04 -0.03 -0.09 -0.10 0.04 0.05 0.07 -0.02
8 6 0.00 0.08 0.01 -0.04 0.14 0.04 -0.03 0.08 0.03
9 1 0.48 0.06 0.42 -0.10 0.07 0.06 -0.30 -0.08 -0.41
10 1 0.42 0.23 0.43 0.01 0.08 -0.10 -0.26 -0.12 -0.40
11 6 0.00 -0.04 0.00 -0.01 -0.07 0.00 -0.01 -0.04 0.00
12 6 0.03 -0.04 -0.02 0.05 -0.07 -0.04 0.03 -0.04 -0.02
13 1 0.04 -0.03 -0.03 0.08 -0.06 -0.05 0.05 -0.03 -0.03
14 6 -0.03 -0.01 0.01 0.06 0.02 -0.02 -0.04 -0.01 0.01
15 6 -0.02 -0.05 0.01 0.03 0.08 -0.02 -0.02 -0.06 0.01
16 1 0.00 -0.06 0.01 0.01 0.11 -0.02 -0.01 -0.07 0.01
17 1 -0.14 -0.14 0.04 -0.25 -0.35 0.13 -0.14 -0.23 0.10
18 1 -0.08 0.12 0.07 -0.30 0.27 0.22 -0.22 0.17 0.15
19 1 -0.18 0.07 0.05 0.38 -0.10 -0.15 -0.28 0.07 0.10
20 1 0.06 0.14 -0.04 -0.07 -0.42 0.08 0.03 0.33 -0.06
37 38 39
A A A
Frequencies -- 1245.2778 1247.9756 1439.9977
Red. masses -- 1.1510 1.1526 1.5099
Frc consts -- 1.0516 1.0577 1.8447
IR Inten -- 1.6647 3.1427 10.8543
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00
2 6 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00
3 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00
4 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.01
5 6 0.05 0.03 -0.02 0.00 0.00 0.00 0.07 0.12 -0.03
6 6 0.00 0.00 0.00 0.05 -0.04 -0.01 0.01 0.00 0.00
7 6 0.00 0.00 0.00 -0.01 0.07 -0.01 0.00 0.00 0.00
8 6 -0.05 0.02 0.03 0.00 0.00 0.00 0.08 -0.10 -0.06
9 1 0.00 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.01
10 1 0.00 -0.01 0.05 -0.01 0.00 0.00 0.00 -0.04 0.02
11 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00
12 6 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.03 0.01
13 1 0.03 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.04 0.02
14 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00
15 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00
16 1 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 0.00 0.00
17 1 0.52 0.38 -0.28 0.03 0.02 -0.01 -0.53 -0.32 0.28
18 1 -0.54 0.26 0.36 -0.03 0.02 0.02 -0.56 0.20 0.36
19 1 -0.03 0.02 0.01 0.58 -0.37 -0.14 -0.03 0.02 0.01
20 1 0.00 -0.03 0.00 -0.07 0.69 -0.07 0.00 0.03 0.00
40 41 42
A A A
Frequencies -- 1442.0820 1573.6037 1583.1167
Red. masses -- 1.5046 5.4811 5.6269
Frc consts -- 1.8435 7.9967 8.3090
IR Inten -- 5.5840 2.0164 19.9458
Atom AN X Y Z X Y Z X Y Z
1 6 0.05 0.00 -0.01 0.05 0.01 0.01 -0.04 0.00 0.01
2 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.03 -0.05 0.00
3 6 -0.01 -0.02 0.00 0.02 -0.03 0.00 0.01 0.02 0.00
4 6 0.00 0.00 0.00 -0.03 -0.01 0.02 -0.02 0.02 0.02
5 6 0.00 0.00 0.00 0.24 0.08 -0.13 0.29 0.08 -0.16
6 6 -0.14 0.02 0.04 -0.23 0.26 0.03 0.18 -0.22 -0.02
7 6 0.04 0.13 -0.03 0.13 -0.32 0.01 -0.11 0.27 -0.01
8 6 0.01 -0.01 0.00 -0.24 0.02 0.15 -0.30 0.02 0.18
9 1 0.03 0.00 -0.03 -0.04 0.02 -0.09 -0.02 -0.02 0.05
10 1 -0.01 -0.01 -0.01 0.06 0.00 0.06 0.04 -0.05 0.04
11 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01
12 6 0.00 0.00 0.00 0.02 -0.03 -0.01 0.02 -0.04 -0.02
13 1 0.00 0.00 0.00 0.01 -0.05 -0.01 0.02 -0.06 -0.02
14 6 0.01 -0.01 0.00 -0.02 0.02 0.00 0.02 -0.01 0.00
15 6 -0.01 -0.03 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01
16 1 -0.02 -0.04 0.01 0.04 0.04 -0.02 -0.04 -0.04 0.02
17 1 -0.02 -0.01 0.01 -0.19 -0.27 0.08 -0.22 -0.32 0.09
18 1 -0.03 0.01 0.02 0.20 -0.22 -0.16 0.25 -0.27 -0.19
19 1 0.55 -0.41 -0.12 0.38 -0.09 -0.11 -0.31 0.06 0.09
20 1 0.12 -0.67 0.06 0.09 0.39 -0.09 -0.08 -0.34 0.08
43 44 45
A A A
Frequencies -- 1921.1895 2047.4182 2170.8687
Red. masses -- 6.9907 8.1870 6.4404
Frc consts -- 15.2025 20.2203 17.8826
IR Inten -- 2.3252 51.4093 0.7182
Atom AN X Y Z X Y Z X Y Z
1 6 -0.25 0.02 0.09 -0.31 0.01 0.03 -0.01 0.00 0.00
2 6 0.13 0.23 -0.05 -0.18 -0.26 -0.01 0.02 0.02 0.00
3 6 0.42 -0.02 -0.09 0.45 -0.02 -0.09 0.03 0.00 -0.01
4 6 -0.23 -0.37 0.04 0.24 0.39 -0.03 -0.03 -0.04 0.00
5 6 0.02 0.09 -0.01 -0.05 -0.10 0.02 0.01 0.02 -0.01
6 6 -0.08 -0.02 0.03 -0.11 0.01 0.04 -0.01 0.00 0.00
7 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.02 0.04 -0.01
8 6 0.03 0.00 -0.02 0.00 0.00 0.00 0.05 -0.07 -0.04
9 1 -0.46 0.03 0.08 -0.34 0.04 0.22 -0.02 0.00 0.01
10 1 0.24 0.40 -0.01 -0.14 -0.35 0.16 0.01 0.04 -0.02
11 6 0.02 -0.03 -0.02 -0.02 0.03 0.02 -0.27 0.37 0.20
12 6 -0.02 0.03 0.01 0.02 -0.03 -0.01 0.19 -0.26 -0.14
13 1 -0.03 0.04 0.02 0.03 -0.04 -0.02 0.33 -0.47 -0.25
14 6 0.01 0.04 -0.01 0.02 0.04 -0.01 -0.09 -0.24 0.06
15 6 -0.01 -0.03 0.01 -0.01 -0.03 0.01 0.06 0.17 -0.04
16 1 -0.02 -0.05 0.01 -0.02 -0.05 0.01 0.11 0.30 -0.08
17 1 -0.03 0.06 0.01 0.01 -0.05 -0.01 -0.01 -0.01 0.01
18 1 -0.03 0.04 0.02 0.02 -0.02 -0.01 0.00 -0.05 0.00
19 1 -0.04 -0.05 0.02 -0.04 -0.04 0.02 0.01 0.00 0.00
20 1 -0.02 -0.05 0.00 -0.01 -0.03 0.00 0.02 0.01 -0.01
46 47 48
A A A
Frequencies -- 2171.4615 3187.6590 3189.7436
Red. masses -- 6.4462 1.0852 1.0852
Frc consts -- 17.9083 6.4969 6.5053
IR Inten -- 4.2144 13.0828 6.0492
Atom AN X Y Z X Y Z X Y Z
1 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 6 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00
4 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.03 -0.06 -0.03
6 6 0.02 -0.01 -0.01 0.04 0.07 -0.02 0.00 0.00 0.00
7 6 -0.03 -0.09 0.02 -0.03 0.00 0.01 0.00 0.00 0.00
8 6 0.03 -0.04 -0.02 0.00 0.00 0.00 0.01 0.03 0.00
9 1 0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00
10 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
11 6 -0.14 0.20 0.11 0.00 0.00 0.00 0.00 0.00 0.00
12 6 0.10 -0.14 -0.08 0.00 0.00 0.00 0.00 0.00 0.00
13 1 0.18 -0.25 -0.13 0.00 0.00 0.00 0.00 0.00 0.00
14 6 0.17 0.46 -0.12 0.00 0.00 0.00 0.00 0.00 0.00
15 6 -0.12 -0.32 0.08 0.00 0.00 0.00 0.00 0.00 0.00
16 1 -0.21 -0.57 0.15 0.00 0.00 0.00 0.00 0.00 0.00
17 1 -0.01 0.00 0.00 0.03 -0.05 -0.02 -0.40 0.76 0.32
18 1 0.00 -0.03 0.00 0.01 0.02 0.00 -0.14 -0.36 0.05
19 1 -0.01 0.01 0.00 -0.43 -0.78 0.24 -0.03 -0.05 0.02
20 1 -0.04 -0.02 0.02 0.36 0.02 -0.11 0.02 0.00 -0.01
49 50 51
A A A
Frequencies -- 3209.6946 3211.0082 3366.8356
Red. masses -- 1.0919 1.0921 1.1146
Frc consts -- 6.6277 6.6340 7.4439
IR Inten -- 10.7309 9.7686 11.7421
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 0.06
2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00
4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 6 0.00 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00
6 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
7 6 0.08 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
8 6 0.00 0.00 0.00 -0.03 -0.07 0.01 0.00 0.00 0.00
9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.71 -0.12 -0.69
10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.03
11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
17 1 0.00 0.00 0.00 -0.17 0.32 0.14 0.00 0.00 0.00
18 1 0.00 0.00 0.00 0.34 0.85 -0.11 0.00 0.00 0.00
19 1 -0.17 -0.32 0.10 0.00 0.00 0.00 0.00 0.00 0.00
20 1 -0.88 -0.05 0.27 0.00 0.00 0.00 0.00 0.00 0.00
52 53 54
A A A
Frequencies -- 3369.3579 3508.9127 3509.5176
Red. masses -- 1.1145 1.1482 1.1482
Frc consts -- 7.4545 8.3296 8.3322
IR Inten -- 9.7556 97.3219 42.1525
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 -0.03 -0.08 0.05 0.00 0.00 0.00 0.00 0.00 0.00
3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 1 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00
10 1 0.22 0.80 -0.54 0.00 0.00 0.00 0.00 0.00 0.00
11 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00
12 6 0.00 0.00 0.00 -0.06 0.08 0.04 -0.01 0.02 0.01
13 1 0.00 0.00 0.00 0.51 -0.73 -0.39 0.10 -0.15 -0.08
14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01
15 6 0.00 0.00 0.00 0.01 0.02 -0.01 -0.04 -0.10 0.03
16 1 0.00 0.00 0.00 -0.07 -0.18 0.05 0.34 0.88 -0.23
17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000
Atom 8 has atomic number 6 and mass 12.00000
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 6 and mass 12.00000
Atom 12 has atomic number 6 and mass 12.00000
Atom 13 has atomic number 1 and mass 1.00783
Atom 14 has atomic number 6 and mass 12.00000
Atom 15 has atomic number 6 and mass 12.00000
Atom 16 has atomic number 1 and mass 1.00783
Atom 17 has atomic number 1 and mass 1.00783
Atom 18 has atomic number 1 and mass 1.00783
Atom 19 has atomic number 1 and mass 1.00783
Atom 20 has atomic number 1 and mass 1.00783
Molecular mass: 152.06260 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 1068.198834592.054795189.36134
X 0.99998 0.00247 -0.00511
Y -0.00247 1.00000 -0.00131
Z 0.00511 0.00132 0.99999
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.08108 0.01886 0.01669
Rotational constants (GHZ): 1.68952 0.39301 0.34778
1 imaginary frequencies ignored.
Zero-point vibrational energy 372000.3 (Joules/Mol)
88.91020 (Kcal/Mol)
Warning -- explicit consideration of 21 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 13.09 35.64 47.03 109.65 120.01
(Kelvin) 185.87 198.28 361.99 371.51 403.14
419.29 547.33 593.76 651.41 659.33
713.00 718.21 824.21 825.27 864.37
869.08 960.09 1012.05 1069.43 1070.93
1096.22 1099.16 1308.13 1311.01 1339.44
1340.65 1349.31 1479.41 1530.46 1548.13
1791.67 1795.56 2071.83 2074.83 2264.06
2277.75 2764.16 2945.77 3123.39 3124.24
4586.32 4589.32 4618.03 4619.92 4844.12
4847.75 5048.54 5049.41
Zero-point correction= 0.141687 (Hartree/Particle)
Thermal correction to Energy= 0.155192
Thermal correction to Enthalpy= 0.156137
Thermal correction to Gibbs Free Energy= 0.098181
Sum of electronic and zero-point Energies= -461.087267
Sum of electronic and thermal Energies= -461.073762
Sum of electronic and thermal Enthalpies= -461.072818
Sum of electronic and thermal Free Energies= -461.130774
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 97.385 47.615 121.978
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 40.967
Rotational 0.889 2.981 31.610
Vibrational 95.607 41.653 49.400
Vibration 1 0.593 1.987 8.199
Vibration 2 0.593 1.985 6.209
Vibration 3 0.594 1.983 5.659
Vibration 4 0.599 1.965 3.986
Vibration 5 0.600 1.961 3.809
Vibration 6 0.612 1.924 2.958
Vibration 7 0.614 1.916 2.834
Vibration 8 0.664 1.760 1.719
Vibration 9 0.667 1.749 1.674
Vibration 10 0.680 1.710 1.532
Vibration 11 0.687 1.690 1.466
Vibration 12 0.750 1.512 1.038
Vibration 13 0.776 1.443 0.917
Vibration 14 0.811 1.355 0.787
Vibration 15 0.816 1.343 0.771
Vibration 16 0.851 1.260 0.669
Vibration 17 0.855 1.252 0.660
Vibration 18 0.929 1.090 0.499
Vibration 19 0.930 1.088 0.497
Vibration 20 0.959 1.030 0.448
Vibration 21 0.963 1.023 0.443
Q Log10(Q) Ln(Q)
Total Bot 0.691722D-45 -45.160069 -103.984901
Total V=0 0.102680D+21 20.011485 46.078146
Vib (Bot) 0.519649D-59 -59.284290 -136.507123
Vib (Bot) 1 0.227806D+02 1.357565 3.125909
Vib (Bot) 2 0.835956D+01 0.922183 2.123406
Vib (Bot) 3 0.633294D+01 0.801606 1.845765
Vib (Bot) 4 0.270388D+01 0.431988 0.994689
Vib (Bot) 5 0.246766D+01 0.392286 0.903271
Vib (Bot) 6 0.157836D+01 0.198206 0.456385
Vib (Bot) 7 0.147632D+01 0.169180 0.389550
Vib (Bot) 8 0.775146D+00 -0.110617 -0.254704
Vib (Bot) 9 0.752874D+00 -0.123277 -0.283857
Vib (Bot) 10 0.686095D+00 -0.163616 -0.376739
Vib (Bot) 11 0.655701D+00 -0.183294 -0.422050
Vib (Bot) 12 0.475152D+00 -0.323167 -0.744120
Vib (Bot) 13 0.427846D+00 -0.368712 -0.848991
Vib (Bot) 14 0.377918D+00 -0.422602 -0.973078
Vib (Bot) 15 0.371694D+00 -0.429814 -0.989684
Vib (Bot) 16 0.332953D+00 -0.477617 -1.099754
Vib (Bot) 17 0.329483D+00 -0.482168 -1.110232
Vib (Bot) 18 0.267905D+00 -0.572020 -1.317124
Vib (Bot) 19 0.267365D+00 -0.572896 -1.319141
Vib (Bot) 20 0.248353D+00 -0.604930 -1.392903
Vib (Bot) 21 0.246174D+00 -0.608758 -1.401717
Vib (V=0) 0.771370D+06 5.887263 13.555924
Vib (V=0) 1 0.232861D+02 1.367096 3.147856
Vib (V=0) 2 0.887450D+01 0.948144 2.183182
Vib (V=0) 3 0.685265D+01 0.835859 1.924636
Vib (V=0) 4 0.324972D+01 0.511846 1.178570
Vib (V=0) 5 0.301781D+01 0.479691 1.104530
Vib (V=0) 6 0.215566D+01 0.333581 0.768098
Vib (V=0) 7 0.205869D+01 0.313591 0.722069
Vib (V=0) 8 0.142242D+01 0.153027 0.352357
Vib (V=0) 9 0.140378D+01 0.147299 0.339169
Vib (V=0) 10 0.134896D+01 0.129998 0.299331
Vib (V=0) 11 0.132459D+01 0.122080 0.281101
Vib (V=0) 12 0.118976D+01 0.075460 0.173752
Vib (V=0) 13 0.115807D+01 0.063734 0.146752
Vib (V=0) 14 0.112676D+01 0.051830 0.119342
Vib (V=0) 15 0.112302D+01 0.050388 0.116023
Vib (V=0) 16 0.110071D+01 0.041675 0.095959
Vib (V=0) 17 0.109880D+01 0.040918 0.094217
Vib (V=0) 18 0.106725D+01 0.028266 0.065086
Vib (V=0) 19 0.106700D+01 0.028163 0.064847
Vib (V=0) 20 0.105828D+01 0.024602 0.056647
Vib (V=0) 21 0.105732D+01 0.024205 0.055734
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.737036D+08 7.867489 18.115562
Rotational 0.180606D+07 6.256733 14.406660
xxx
IR Spectrum
33 33 3333 22 2 1 11 11 11 111
55 33 2211 11 0 9 55 44 22 000 9999 77777666554444 432222 11
10 66 1198 77 4 2 87 44 44 762 3310 66440600779955 189855 328732
09 97 1008 11 7 1 34 20 85 648 8119 42433741439683 301082 8936359
XX XX XXXX XX X X XX XX XX XXX XXXX XXXXXXXXXXXXXX XXXXXX XXXX
XX X X X X X X X X XXXX X X
XX X X X X XXX X
XX X X X XXX X
XX X X XXX X
XX X X XXX X
X X X X
X X
X X
X X
X X
X X
X X
X X
X
X
X
X
X
X
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000001048 0.000000957 -0.000000704
2 6 -0.000001286 0.000000945 0.000001616
3 6 -0.000001708 -0.000002768 0.000000986
4 6 0.000002024 -0.000000730 -0.000001651
5 6 -0.000001045 0.000000732 0.000000627
6 6 0.000000682 0.000000736 -0.000000487
7 6 -0.000000290 0.000000101 -0.000000395
8 6 0.000000124 -0.000000210 0.000000179
9 1 0.000001079 -0.000000068 0.000001564
10 1 -0.000000911 -0.000000119 -0.000001310
11 6 -0.000000519 0.000000998 0.000001074
12 6 0.000000710 -0.000000833 0.000000327
13 1 0.000000222 0.000000049 0.000000946
14 6 -0.000000201 -0.000000190 -0.000000562
15 6 0.000000170 0.000000383 -0.000000844
16 1 -0.000000023 -0.000000470 -0.000000619
17 1 -0.000000040 0.000000389 0.000000354
18 1 -0.000000038 0.000000221 0.000000231
19 1 -0.000000144 -0.000000102 -0.000000531
20 1 0.000000145 -0.000000019 -0.000000801
-------------------------------------------------------------------
Cartesian Forces: Max 0.000002768 RMS 0.000000859
Z-matrix is all fixed cartesians, so copy forces.
Leave Link 716 at Tue Feb 24 17:10:52 2015, MaxMem= 655360000 cpu: 0.3
(Enter /opt/g09/l103.exe)
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.
Eigenvalues --- -0.11035 0.00002 0.00012 0.00021 0.00106
Eigenvalues --- 0.00131 0.00257 0.00282 0.00955 0.00971
Eigenvalues --- 0.01108 0.01163 0.01892 0.01916 0.03011
Eigenvalues --- 0.03342 0.03643 0.03859 0.04000 0.04971
Eigenvalues --- 0.05051 0.05268 0.06629 0.07315 0.07739
Eigenvalues --- 0.08697 0.09138 0.10426 0.11439 0.12004
Eigenvalues --- 0.12145 0.13310 0.17638 0.17725 0.17786
Eigenvalues --- 0.18156 0.18361 0.19728 0.36399 0.38951
Eigenvalues --- 0.53277 0.54230 0.71000 0.72086 0.87867
Eigenvalues --- 0.88666 0.97774 0.98387 1.18693 1.20808
Eigenvalues --- 1.88812 2.08787 2.49649 2.49868
Eigenvalue 1 is -1.10D-01 should be greater than 0.000000 Eigenvector:
Z1 Z2 X2 X1 X9
1 0.57251 -0.55588 -0.37773 0.32175 -0.15403
Y1 Y10 X6 Y5 X10
1 0.14440 0.13125 0.10931 -0.08433 0.07959
Angle between quadratic step and forces= 84.13 degrees.
Linear search not attempted -- first point.
TrRot= 0.000001 -0.000002 0.000001 0.000000 0.000003 0.000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
X1 -0.87833 0.00000 0.00000 -0.00003 -0.00003 -0.87836
Y1 -2.62688 0.00000 0.00000 0.00006 0.00006 -2.62682
Z1 -1.00980 0.00000 0.00000 -0.00002 -0.00002 -1.00982
X2 1.05680 0.00000 0.00000 -0.00010 -0.00010 1.05671
Y2 -2.12979 0.00000 0.00000 0.00017 0.00017 -2.12962
Z2 1.98025 0.00000 0.00000 0.00001 0.00001 1.98026
X3 -3.23481 0.00000 0.00000 -0.00004 -0.00004 -3.23485
Y3 -2.56455 0.00000 0.00000 -0.00006 -0.00007 -2.56462
Z3 -0.75678 0.00000 0.00000 -0.00005 -0.00004 -0.75683
X4 2.40444 0.00000 0.00000 -0.00001 -0.00001 2.40443
Y4 -0.17934 0.00000 0.00000 0.00011 0.00011 -0.17923
Z4 2.00202 0.00000 0.00000 -0.00009 -0.00010 2.00192
X5 3.60630 0.00000 0.00000 0.00002 0.00002 3.60633
Y5 2.11201 0.00000 0.00000 0.00008 0.00008 2.11209
Z5 1.51588 0.00000 0.00000 -0.00017 -0.00018 1.51570
X6 -5.73561 0.00000 0.00000 -0.00006 -0.00006 -5.73567
Y6 -2.38127 0.00000 0.00000 -0.00009 -0.00009 -2.38137
Z6 0.04577 0.00000 0.00000 -0.00011 -0.00009 0.04567
X7 -7.10953 0.00000 0.00000 -0.00004 -0.00004 -7.10957
Y7 -0.18840 0.00000 0.00000 -0.00008 -0.00008 -0.18848
Z7 0.13341 0.00000 0.00000 -0.00003 -0.00001 0.13340
X8 5.83601 0.00000 0.00000 0.00005 0.00005 5.83606
Y8 2.37723 0.00000 0.00000 0.00001 0.00001 2.37723
Z8 0.22835 0.00000 0.00000 -0.00013 -0.00014 0.22821
X9 0.54772 0.00000 0.00000 0.00003 0.00003 0.54775
Y9 -2.88101 0.00000 0.00000 0.00011 0.00010 -2.88091
Z9 -2.43285 0.00000 0.00000 0.00004 0.00004 -2.43281
X10 0.63852 0.00000 0.00000 -0.00020 -0.00019 0.63834
Y10 -3.76781 0.00000 0.00000 0.00023 0.00023 -3.76758
Z10 3.10413 0.00000 0.00000 0.00005 0.00005 3.10418
X11 7.21332 0.00000 0.00000 0.00008 0.00008 7.21339
Y11 0.34721 0.00000 0.00000 -0.00005 -0.00005 0.34716
Z11 -0.83553 0.00000 0.00000 0.00002 0.00000 -0.83553
X12 8.44035 0.00000 0.00000 0.00011 0.00010 8.44045
Y12 -1.35873 0.00000 0.00000 -0.00010 -0.00010 -1.35883
Z12 -1.77393 0.00000 0.00000 0.00015 0.00013 -1.77380
X13 9.49572 0.00000 0.00000 0.00015 0.00014 9.49587
Y13 -2.87339 0.00000 0.00000 -0.00016 -0.00015 -2.87354
Z13 -2.57741 0.00000 0.00000 0.00030 0.00028 -2.57713
X14 -6.14845 0.00000 0.00000 0.00000 0.00000 -6.14845
Y14 2.22196 0.00000 0.00000 -0.00005 -0.00005 2.22190
Z14 -0.50544 0.00000 0.00000 0.00014 0.00016 -0.50528
X15 -5.37754 0.00000 0.00000 0.00004 0.00004 -5.37750
Y15 4.32316 0.00000 0.00000 -0.00003 -0.00003 4.32313
Z15 -1.04107 0.00000 0.00000 0.00029 0.00031 -1.04076
X16 -4.66871 0.00000 0.00000 0.00008 0.00007 -4.66863
Y16 6.14539 0.00000 0.00000 -0.00001 -0.00002 6.14537
Z16 -1.52094 0.00000 0.00000 0.00039 0.00041 -1.52053
X17 2.70954 0.00000 0.00000 0.00001 0.00002 2.70956
Y17 3.81301 0.00000 0.00000 0.00011 0.00011 3.81312
Z17 2.24339 0.00000 0.00000 -0.00026 -0.00027 2.24312
X18 6.59968 0.00000 0.00000 0.00007 0.00006 6.59974
Y18 4.26705 0.00000 0.00000 -0.00001 -0.00001 4.26705
Z18 -0.01846 0.00000 0.00000 -0.00019 -0.00021 -0.01867
X19 -6.68790 0.00000 0.00000 -0.00010 -0.00009 -6.68799
Y19 -4.12473 0.00000 0.00000 -0.00011 -0.00011 -4.12484
Z19 0.57589 0.00000 0.00000 -0.00024 -0.00022 0.57567
X20 -9.07226 0.00000 0.00000 -0.00006 -0.00006 -9.07232
Y20 -0.29412 0.00000 0.00000 -0.00009 -0.00010 -0.29422
Z20 0.72745 0.00000 0.00000 -0.00011 -0.00009 0.72736
Item Value Threshold Converged?
Maximum Force 0.000003 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000406 0.001800 YES
RMS Displacement 0.000126 0.001200 YES
Predicted change in Energy=-2.003443D-10
Optimization completed.
-- Stationary point found.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Tue Feb 24 17:10:52 2015, MaxMem= 655360000 cpu: 0.1
(Enter /opt/g09/l9999.exe)
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ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY
DOESN'T HAVE TIME TO ROCK IT.
-- FROM THE BACK OF A SUGAR PACKET
Job cpu time: 0 days 3 hours 49 minutes 49.0 seconds.
File lengths (MBytes): RWF= 9465 Int= 0 D2E= 0 Chk= 4 Scr= 1
Normal termination of Gaussian 09 at Tue Feb 24 17:10:53 2015.
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