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|
Entering Gaussian System, Link 0=/usr/local/gaussian-2009-D.01_intel_sse2/g09/g09
Initial command:
/usr/local/gaussian-2009-D.01_intel_sse2/g09/l1.exe "/lustre/scratch/tmp/pbs.7683295.nova/g09--8599-FcLEdxvmYRKx8600/Gau-8602.inp" -scrdir="/lustre/scratch/tmp/pbs.7683295.nova/g09--8599-FcLEdxvmYRKx8600/"
Entering Link 1 = /usr/local/gaussian-2009-D.01_intel_sse2/g09/l1.exe PID= 8603.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: EM64L-G09RevD.01 24-Apr-2013
1-Sep-2014
******************************************
%nproc=1
Will use up to 1 processors via shared memory.
%mem=1000MB
%chk=PhCCCC.chk
------------------------------------------------------------------
#p b3lyp/sto-3g guess=read geom=allcheck td(nstates=5) iop(9/40=2)
------------------------------------------------------------------
1/29=7,38=1/1;
2/12=2,40=1/2;
3/6=3,11=9,14=-4,16=1,25=1,30=1,74=-5,116=-2/1,2,8,3;
4/5=1/1;
5/5=2,38=6/2;
8/6=1,10=1,108=5/1;
9/40=2,41=5,42=1,70=2/14;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Sep 1 17:09:53 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l101.exe)
Structure from the checkpoint file: "PhCCCC.chk"
-----------------
DVB scan dihedral
-----------------
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file.
C,0,1.4143632749,0.2296796773,0.0086413749
C,0,0.7919799977,-1.0447327314,0.0940518487
C,0,-0.6007618023,-1.1617146491,0.2283980211
C,0,-1.4267422515,-0.010956731,0.3067803389
C,0,-0.813601921,1.260415148,0.1877449054
H,0,1.4033720122,-1.9549403687,0.042737411
H,0,-1.0574872331,-2.1592646284,0.2836297116
H,0,-1.4363953786,2.1646782528,0.2095030943
C,0,-2.9427421081,-0.1563216958,0.3649914962
C,0,-3.72954723,-0.1851788425,-0.7166073749
H,0,-3.3401902249,-0.0121336853,-1.7275058605
H,0,-3.377830814,-0.4000125536,1.349091639
H,0,-4.8104240217,-0.3547641037,-0.6358020995
C,0,2.8957104471,0.4057248474,-0.1374393386
H,0,3.2262749141,1.454041937,-0.1888200579
C,0,3.8160550133,-0.5713742614,-0.2022029772
H,0,3.554645776,-1.6345186735,-0.1516641847
H,0,4.8830451847,-0.3414171633,-0.304146737
C,0,0.5814933987,1.3783790256,0.0562813305
H,0,1.0377488728,2.3748122643,-0.0208606666
Recover connectivity data from disk.
NAtoms= 20 NQM= 20 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 12 12 12 12 12 1 1 1 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 1 1 1 0 0
AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000
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 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 1 1 1 12 1 12 1 1 12 1
AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250
NucSpn= 1 1 1 0 1 0 1 1 0 1
AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460
AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000
Leave Link 101 at Mon Sep 1 17:09:54 2014, MaxMem= 131072000 cpu: 0.2
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.414363 0.229680 0.008641
2 6 0 0.791980 -1.044733 0.094052
3 6 0 -0.600762 -1.161715 0.228398
4 6 0 -1.426742 -0.010957 0.306780
5 6 0 -0.813602 1.260415 0.187745
6 1 0 1.403372 -1.954940 0.042737
7 1 0 -1.057487 -2.159265 0.283630
8 1 0 -1.436395 2.164678 0.209503
9 6 0 -2.942742 -0.156322 0.364991
10 6 0 -3.729547 -0.185179 -0.716607
11 1 0 -3.340190 -0.012134 -1.727506
12 1 0 -3.377831 -0.400013 1.349092
13 1 0 -4.810424 -0.354764 -0.635802
14 6 0 2.895710 0.405725 -0.137439
15 1 0 3.226275 1.454042 -0.188820
16 6 0 3.816055 -0.571374 -0.202203
17 1 0 3.554646 -1.634519 -0.151664
18 1 0 4.883045 -0.341417 -0.304147
19 6 0 0.581493 1.378379 0.056281
20 1 0 1.037749 2.374812 -0.020861
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.420839 0.000000
3 C 2.458658 1.404088 0.000000
4 C 2.866823 2.456965 1.418672 0.000000
5 C 2.461366 2.810761 2.431803 1.416509 0.000000
6 H 2.184914 1.097685 2.163384 3.443594 3.908262
7 H 3.448582 2.167637 1.098524 2.179934 3.429706
8 H 3.451288 3.908875 3.429800 2.177830 1.098197
9 C 4.388662 3.848484 2.552321 1.524065 2.563552
10 C 5.211325 4.673351 3.411152 2.525982 3.377918
11 H 5.067392 4.632404 3.556904 2.792777 3.416316
12 H 5.015819 4.402058 3.090025 2.246002 3.268182
13 H 6.285289 5.691720 4.372558 3.529301 4.388806
14 C 1.498907 2.565755 3.849159 4.365152 3.820372
15 H 2.195695 3.499955 4.654295 4.903306 4.062007
16 C 2.540525 3.075202 4.476850 5.297174 4.994120
17 H 2.842841 2.835586 4.199453 5.259311 5.251422
18 H 3.529269 4.170135 5.570335 6.347902 5.937980
19 C 1.419666 2.432530 2.807032 2.454794 1.406232
20 H 2.178142 3.430291 3.905620 3.445716 2.170921
6 7 8 9 10
6 H 0.000000
7 H 2.481049 0.000000
8 H 5.006331 4.341146 0.000000
9 C 4.714614 2.751833 2.771335 0.000000
10 C 5.482292 3.469495 3.411459 1.337816 0.000000
11 H 5.423066 3.723650 3.480653 2.134783 1.097023
12 H 5.194638 3.100673 3.412546 1.103241 2.106412
13 H 6.452305 4.264518 4.294904 2.128192 1.097079
14 C 2.798621 4.731199 4.688435 5.886923 6.676724
15 H 3.872693 5.624039 4.733303 6.399746 7.165826
16 C 2.792005 5.148674 5.936642 6.795242 7.572970
17 H 2.183676 4.662254 6.282900 6.683416 7.448437
18 H 3.851222 6.240190 6.817601 7.856523 8.623879
19 C 3.433174 3.905492 2.171087 3.856273 4.650499
20 H 4.345628 5.004057 2.493715 4.732846 5.455706
11 12 13 14 15
11 H 0.000000
12 H 3.101180 0.000000
13 H 1.863008 2.448300 0.000000
14 C 6.448982 6.497408 7.759589 0.000000
15 H 6.901861 7.029716 8.249855 1.100401 0.000000
16 C 7.338334 7.361241 8.640085 1.343857 2.109581
17 H 7.256320 7.199688 8.476235 2.144060 3.106190
18 H 8.352005 8.424886 9.699150 2.129674 2.445784
19 C 4.527143 4.528828 5.705746 2.517774 2.657192
20 H 5.270342 5.392009 6.483045 2.709782 2.380268
16 17 18 19 20
16 C 0.000000
17 H 1.095977 0.000000
18 H 1.096239 1.860110 0.000000
19 C 3.785596 4.237975 4.646607 0.000000
20 H 4.053626 4.735675 4.716403 1.098635 0.000000
Stoichiometry C10H10
Framework group C1[X(C10H10)]
Deg. of freedom 54
Full point group C1 NOp 1
RotChk: IX=2 Diff= 1.97D+00
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.414363 0.229680 0.008641
2 6 0 0.791980 -1.044733 0.094052
3 6 0 -0.600762 -1.161715 0.228398
4 6 0 -1.426742 -0.010957 0.306780
5 6 0 -0.813602 1.260415 0.187745
6 1 0 1.403372 -1.954940 0.042737
7 1 0 -1.057487 -2.159265 0.283630
8 1 0 -1.436395 2.164678 0.209503
9 6 0 -2.942742 -0.156322 0.364991
10 6 0 -3.729547 -0.185179 -0.716607
11 1 0 -3.340190 -0.012134 -1.727506
12 1 0 -3.377831 -0.400013 1.349092
13 1 0 -4.810424 -0.354764 -0.635802
14 6 0 2.895710 0.405725 -0.137439
15 1 0 3.226275 1.454042 -0.188820
16 6 0 3.816055 -0.571374 -0.202203
17 1 0 3.554646 -1.634519 -0.151664
18 1 0 4.883045 -0.341417 -0.304147
19 6 0 0.581493 1.378379 0.056281
20 1 0 1.037749 2.374812 -0.020861
---------------------------------------------------------------------
Rotational constants (GHZ): 4.2509399 0.6881461 0.6158203
Leave Link 202 at Mon Sep 1 17:09:54 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l301.exe)
Standard basis: STO-3G (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 60 symmetry adapted cartesian basis functions of A symmetry.
There are 60 symmetry adapted basis functions of A symmetry.
60 basis functions, 180 primitive gaussians, 60 cartesian basis functions
35 alpha electrons 35 beta electrons
nuclear repulsion energy 445.6899518113 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Sep 1 17:09:54 2014, MaxMem= 131072000 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/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= 60 RedAO= T EigKep= 1.81D-01 NBF= 60
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20.
Leave Link 302 at Mon Sep 1 17:09:54 2014, MaxMem= 131072000 cpu: 0.5
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l308.exe)
Leave Link 308 at Mon Sep 1 17:09:55 2014, MaxMem= 131072000 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Sep 1 17:09:55 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l401.exe)
Initial guess from the checkpoint file: "PhCCCC.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Sep 1 17:09:55 2014, MaxMem= 131072000 cpu: 0.2
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=2587887.
IVT= 30200 IEndB= 30200 NGot= 131072000 MDV= 129366436
LenX= 129366436 LenY= 129362395
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -382.298543423691
DIIS: error= 4.12D-09 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.298543423691 IErMin= 1 ErrMin= 4.12D-09
ErrMax= 4.12D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-15 BMatP= 1.49D-15
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.217 Goal= None Shift= 0.000
RMSDP=2.20D-09 MaxDP=4.88D-08 OVMax= 0.00D+00
SCF Done: E(RB3LYP) = -382.298543424 A.U. after 1 cycles
NFock= 1 Conv=0.22D-08 -V/T= 2.0172
KE= 3.758519132551D+02 PE=-1.776060842447D+03 EE= 5.722204339565D+02
Leave Link 502 at Mon Sep 1 17:09:57 2014, MaxMem= 131072000 cpu: 2.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.96D-04
Largest core mixing into a valence orbital is 2.72D-04
Range of M.O.s used for correlation: 11 60
NBasis= 60 NAE= 35 NBE= 35 NFC= 10 NFV= 0
NROrb= 50 NOA= 25 NOB= 25 NVA= 25 NVB= 25
Leave Link 801 at Mon Sep 1 17:09:59 2014, MaxMem= 131072000 cpu: 0.9
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l914.exe)
RHF ground state
MDV= 131072000 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=6545548.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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)
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)
20 initial guesses have been made.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 20 dimension of matrix: 1250
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 1 was old state 2
New state 2 was old state 4
New state 3 was old state 5
New state 4 was old state 1
New state 5 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : 5.642579844881479
Root 2 : 6.368165328337819
Root 3 : 6.625802409909060
Root 4 : 6.986698937554094
Root 5 : 7.313477135562998
Root 6 : 7.340491505718238
Root 7 : 7.445006074053880
Root 8 : 7.724690068355603
Root 9 : 8.087681680792151
Root 10 : 8.158843281411047
Root 11 : 8.223392953531652
Root 12 : 8.821395548721318
Root 13 : 8.935256793311231
Root 14 : 8.940201069370573
Root 15 : 9.086517749025475
Root 16 : 9.125301883996965
Root 17 : 10.083468547639810
Root 18 : 10.265507318267300
Root 19 : 11.096458415178180
Root 20 : 11.788000477521480
Iteration 2 Dimension 30 NMult 20 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 not converged, maximum delta is 0.014404213168207
New state 2 was old state 4
Root 2 not converged, maximum delta is 0.342563542825828
New state 3 was old state 2
Root 3 not converged, maximum delta is 0.314181730976117
New state 4 was old state 3
Root 4 not converged, maximum delta is 0.296717353237386
New state 5 was old state 8
Root 5 not converged, maximum delta is 0.432330924877799
Excitation Energies [eV] at current iteration:
Root 1 : 5.629669136716808 Change is -0.012910708164670
Root 2 : 6.093163002689538 Change is -0.893535934864555
Root 3 : 6.409155236862178 Change is 0.040989908524359
Root 4 : 6.671330092157029 Change is 0.045527682247969
Root 5 : 7.185323669920993 Change is -0.539366398434610
Iteration 3 Dimension 40 NMult 30 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 not converged, maximum delta is 0.002585659543693
Root 2 not converged, maximum delta is 0.019072998642879
Root 3 not converged, maximum delta is 0.015703166559399
Root 4 not converged, maximum delta is 0.007155193328362
Root 5 not converged, maximum delta is 0.182286727352902
Excitation Energies [eV] at current iteration:
Root 1 : 5.628674672208794 Change is -0.000994464508015
Root 2 : 6.064004250656806 Change is -0.029158752032732
Root 3 : 6.405416544928356 Change is -0.003738691933822
Root 4 : 6.668901905114641 Change is -0.002428187042388
Root 5 : 7.084897846117769 Change is -0.100425823803224
Iteration 4 Dimension 50 NMult 40 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001660812880799
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.017355363622994
Excitation Energies [eV] at current iteration:
Root 1 : 5.628653804339683 Change is -0.000020867869111
Root 2 : 6.062176252665946 Change is -0.001827997990860
Root 3 : 6.405214168234098 Change is -0.000202376694259
Root 4 : 6.668791123893846 Change is -0.000110781220795
Root 5 : 7.080145306277550 Change is -0.004752539840219
Iteration 5 Dimension 54 NMult 50 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.003518827856723
Excitation Energies [eV] at current iteration:
Root 1 : 5.628653764164217 Change is -0.000000040175466
Root 2 : 6.062134311028739 Change is -0.000041941637207
Root 3 : 6.405208973696007 Change is -0.000005194538091
Root 4 : 6.668788731224220 Change is -0.000002392669626
Root 5 : 7.079747750042703 Change is -0.000397556234847
Iteration 6 Dimension 56 NMult 54 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.628653748702252 Change is -0.000000015461965
Root 2 : 6.062134145419494 Change is -0.000000165609245
Root 3 : 6.405208608212964 Change is -0.000000365483042
Root 4 : 6.668788192401933 Change is -0.000000538822287
Root 5 : 7.079719545212117 Change is -0.000028204830586
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 -0.0920 0.0700 0.0004 0.0134 0.0018
2 -1.9839 0.1178 0.0953 3.9588 0.5880
3 -0.4598 0.0165 0.0724 0.2169 0.0340
4 0.2484 0.0115 -0.0733 0.0672 0.0110
5 -0.2507 0.9116 0.0175 0.8941 0.1551
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0127 -0.0123 0.0010 0.0003 0.0010
2 0.2927 -0.0195 -0.0127 0.0862 0.2579
3 0.0725 0.0038 -0.0117 0.0054 0.0153
4 -0.0419 0.0022 0.0096 0.0018 0.0050
5 0.0388 -0.1486 -0.0037 0.0236 0.0605
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 -0.0097 0.0163 -0.0174
2 -0.1176 0.1289 -0.4625
3 0.1002 0.0037 -0.1930
4 -0.1803 -0.0217 0.1457
5 0.0853 -0.0312 0.2653
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0378 -0.0074 -0.0009 -0.0169 -0.0067 0.0008
2 0.9322 -0.0527 -0.0544 -0.2915 -0.1224 0.0213
3 0.5017 -0.0480 -0.0072 -0.1426 -0.0022 -0.0144
4 -0.4222 0.0350 -0.0103 -0.0111 -0.0125 -0.0381
5 0.0365 -0.0843 -0.0079 -0.0394 -0.0014 -0.0316
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 -0.5409 -0.1929 -0.4285 -0.3874 138.41
2 7.4136 -41.2581 -64.7349 -32.8598 102.36
3 5.9280 10.2281 12.4971 9.5511 53.40
4 1.8275 15.3490 8.4777 8.5514 27.31
5 4.8980 1.3032 12.7553 6.3188 80.68
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 -0.6314 -0.8070 0.0043 -0.4780
2 -164.9642 -10.7393 31.1655 -48.1793
3 32.5812 -0.0429 9.8832 14.1405
4 31.6695 0.1761 7.5454 13.1303
5 15.1152 20.1394 -3.2882 10.6555
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 -0.0012 -0.0009 0.0000 0.0020 0.0013
2 -0.5806 -0.0023 -0.0012 0.5841 0.3894
3 -0.0333 0.0001 -0.0008 0.0341 0.0228
4 -0.0104 0.0000 -0.0007 0.0111 0.0074
5 -0.0097 -0.1354 -0.0001 0.1452 0.0968
Excitation energies and oscillator strengths:
Excited State 1: Singlet-A 5.6287 eV 220.27 nm f=0.0018 <S**2>=0.000
29 -> 37 0.01059
32 -> 37 0.05446
33 -> 36 0.01978
34 -> 36 0.52587
34 -> 37 0.01280
34 -> 39 0.04325
35 -> 36 0.03409
35 -> 37 -0.46535
35 -> 38 0.01360
35 <- 37 -0.01172
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -382.091694196
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-A 6.0621 eV 204.52 nm f=0.5880 <S**2>=0.000
22 -> 59 0.01201
24 -> 45 0.01032
26 -> 50 -0.01122
26 -> 57 -0.01202
27 -> 57 0.01078
28 -> 40 -0.01789
28 -> 51 -0.01158
29 -> 40 -0.01620
29 -> 51 0.01236
30 -> 42 0.01411
30 -> 43 -0.01643
30 -> 52 -0.02113
30 -> 54 0.01036
31 -> 41 0.01003
32 -> 36 -0.01952
32 -> 39 0.05306
33 -> 36 -0.17213
33 -> 38 -0.01196
33 -> 39 -0.01210
34 -> 36 -0.03025
34 -> 37 0.09103
35 -> 36 0.67354
35 -> 37 0.01251
35 -> 38 0.07537
28 <- 40 -0.01065
30 <- 52 -0.01191
32 <- 39 0.02113
35 <- 36 -0.07937
Excited State 3: Singlet-A 6.4052 eV 193.57 nm f=0.0340 <S**2>=0.000
30 -> 36 0.02937
32 -> 36 -0.04394
32 -> 38 -0.01053
32 -> 39 0.01044
33 -> 36 0.66633
33 -> 38 -0.02975
33 -> 39 0.07726
33 -> 40 0.01592
34 -> 36 -0.08534
34 -> 37 0.02711
35 -> 36 0.15145
35 -> 37 -0.05318
35 -> 38 0.10764
35 -> 39 0.01295
35 <- 36 -0.02390
Excited State 4: Singlet-A 6.6688 eV 185.92 nm f=0.0110 <S**2>=0.000
28 -> 38 0.02061
29 -> 38 0.01813
32 -> 36 0.03823
32 -> 38 -0.09995
33 -> 36 -0.06921
33 -> 38 0.03949
33 -> 39 -0.01131
34 -> 36 0.06390
34 -> 37 -0.02223
34 -> 39 -0.01156
35 -> 36 -0.08841
35 -> 37 0.08193
35 -> 38 0.67907
35 -> 39 -0.01846
35 <- 36 0.01634
Excited State 5: Singlet-A 7.0797 eV 175.13 nm f=0.1551 <S**2>=0.000
19 -> 43 0.01028
22 -> 51 -0.01037
25 -> 51 -0.01817
28 -> 37 0.03867
29 -> 37 0.03941
30 -> 49 -0.01275
30 -> 54 0.01629
30 -> 55 0.01247
30 -> 60 0.01366
31 -> 38 -0.03427
31 -> 42 -0.01067
31 -> 52 0.01417
31 -> 54 -0.01005
32 -> 36 -0.03852
32 -> 37 0.19469
33 -> 36 0.09499
33 -> 37 -0.07973
34 -> 36 0.41485
34 -> 37 0.04260
34 -> 38 0.02866
34 -> 39 -0.14911
34 -> 40 0.03626
35 -> 36 0.03975
35 -> 37 0.48477
35 -> 38 -0.08327
35 -> 39 0.01819
28 <- 37 0.01015
29 <- 37 0.01083
32 <- 37 0.02041
34 <- 36 -0.04930
34 <- 39 -0.02074
34 <- 40 0.01319
35 <- 37 -0.04898
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 5 LETran= 100.
Leave Link 914 at Mon Sep 1 17:10:54 2014, MaxMem= 131072000 cpu: 53.4
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/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)
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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -10.01895 -10.01872 -10.00737 -10.00709 -10.00612
Alpha occ. eigenvalues -- -10.00552 -10.00541 -10.00476 -9.99291 -9.99116
Alpha occ. eigenvalues -- -0.80843 -0.75239 -0.71788 -0.69771 -0.66801
Alpha occ. eigenvalues -- -0.58174 -0.56023 -0.52803 -0.51181 -0.45797
Alpha occ. eigenvalues -- -0.43290 -0.41183 -0.40548 -0.38890 -0.37351
Alpha occ. eigenvalues -- -0.36655 -0.34751 -0.31682 -0.31158 -0.29321
Alpha occ. eigenvalues -- -0.28409 -0.23943 -0.21017 -0.19321 -0.16311
Alpha virt. eigenvalues -- 0.05354 0.09017 0.11098 0.15124 0.25997
Alpha virt. eigenvalues -- 0.32631 0.35082 0.37336 0.39876 0.41290
Alpha virt. eigenvalues -- 0.41699 0.43365 0.43431 0.44402 0.47554
Alpha virt. eigenvalues -- 0.53334 0.56066 0.58215 0.59121 0.62619
Alpha virt. eigenvalues -- 0.64522 0.69228 0.69462 0.76757 0.79252
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.777643 0.489086 -0.026983 -0.009884 -0.027020 -0.024573
2 C 0.489086 4.812221 0.506611 -0.027103 -0.010849 0.387745
3 C -0.026983 0.506611 4.814190 0.489982 -0.031204 -0.025327
4 C -0.009884 -0.027103 0.489982 4.794552 0.492439 0.001332
5 C -0.027020 -0.010849 -0.031204 0.492439 4.813833 0.000034
6 H -0.024573 0.387745 -0.025327 0.001332 0.000034 0.587390
7 H 0.001323 -0.025171 0.388098 -0.025261 0.001368 -0.003831
8 H 0.001316 0.000034 0.001368 -0.025191 0.388085 0.000002
9 C 0.000014 0.000778 -0.025872 0.389290 -0.025726 -0.000014
10 C 0.000000 0.000001 -0.001075 -0.025154 -0.000957 0.000000
11 H 0.000000 -0.000005 0.000122 -0.003738 0.000190 0.000000
12 H 0.000001 -0.000014 -0.000293 -0.024360 0.000332 0.000000
13 H 0.000000 0.000000 -0.000012 0.001365 -0.000010 0.000000
14 C 0.410660 -0.024073 0.000746 0.000014 0.000820 -0.003051
15 H -0.026036 0.001084 -0.000017 -0.000001 0.000021 0.000019
16 C -0.023777 -0.003972 0.000015 0.000000 -0.000007 -0.000612
17 H -0.003533 -0.000567 -0.000012 0.000000 0.000000 0.000568
18 H 0.001319 0.000018 0.000000 0.000000 0.000000 -0.000017
19 C 0.491905 -0.030749 -0.011055 -0.027230 0.503768 0.001351
20 H -0.025240 0.001348 0.000037 0.001325 -0.024994 -0.000034
7 8 9 10 11 12
1 C 0.001323 0.001316 0.000014 0.000000 0.000000 0.000001
2 C -0.025171 0.000034 0.000778 0.000001 -0.000005 -0.000014
3 C 0.388098 0.001368 -0.025872 -0.001075 0.000122 -0.000293
4 C -0.025261 -0.025191 0.389290 -0.025154 -0.003738 -0.024360
5 C 0.001368 0.388085 -0.025726 -0.000957 0.000190 0.000332
6 H -0.003831 0.000002 -0.000014 0.000000 0.000000 0.000000
7 H 0.586081 -0.000034 -0.002943 0.000119 0.000029 0.000181
8 H -0.000034 0.585154 -0.002972 0.000162 0.000052 0.000087
9 C -0.002943 -0.002972 4.815576 0.594468 -0.024515 0.381790
10 C 0.000119 0.000162 0.594468 4.843882 0.386230 -0.028195
11 H 0.000029 0.000052 -0.024515 0.386230 0.583843 0.002083
12 H 0.000181 0.000087 0.381790 -0.028195 0.002083 0.593551
13 H -0.000011 -0.000011 -0.024091 0.387090 -0.023732 -0.005030
14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000
16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 0.000036 -0.024955 0.000782 -0.000002 -0.000008 -0.000015
20 H 0.000002 -0.003693 -0.000014 0.000000 0.000000 0.000000
13 14 15 16 17 18
1 C 0.000000 0.410660 -0.026036 -0.023777 -0.003533 0.001319
2 C 0.000000 -0.024073 0.001084 -0.003972 -0.000567 0.000018
3 C -0.000012 0.000746 -0.000017 0.000015 -0.000012 0.000000
4 C 0.001365 0.000014 -0.000001 0.000000 0.000000 0.000000
5 C -0.000010 0.000820 0.000021 -0.000007 0.000000 0.000000
6 H 0.000000 -0.003051 0.000019 -0.000612 0.000568 -0.000017
7 H -0.000011 -0.000014 0.000000 0.000000 0.000002 0.000000
8 H -0.000011 -0.000015 -0.000002 0.000000 0.000000 0.000000
9 C -0.024091 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 0.387090 0.000000 0.000000 0.000000 0.000000 0.000000
11 H -0.023732 0.000000 0.000000 0.000000 0.000000 0.000000
12 H -0.005030 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.586205 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 0.000000 4.798725 0.386207 0.586867 -0.023821 -0.024053
15 H 0.000000 0.386207 0.595780 -0.027668 0.002046 -0.005095
16 C 0.000000 0.586867 -0.027668 4.849810 0.385962 0.388256
17 H 0.000000 -0.023821 0.002046 0.385962 0.587105 -0.023757
18 H 0.000000 -0.024053 -0.005095 0.388256 -0.023757 0.584427
19 C 0.000000 -0.028784 -0.003940 0.000677 0.000013 -0.000016
20 H 0.000000 -0.003911 0.001034 0.000030 0.000001 -0.000002
19 20
1 C 0.491905 -0.025240
2 C -0.030749 0.001348
3 C -0.011055 0.000037
4 C -0.027230 0.001325
5 C 0.503768 -0.024994
6 H 0.001351 -0.000034
7 H 0.000036 0.000002
8 H -0.024955 -0.003693
9 C 0.000782 -0.000014
10 C -0.000002 0.000000
11 H -0.000008 0.000000
12 H -0.000015 0.000000
13 H 0.000000 0.000000
14 C -0.028784 -0.003911
15 H -0.003940 0.001034
16 C 0.000677 0.000030
17 H 0.000013 0.000001
18 H -0.000016 -0.000002
19 C 4.817338 0.387715
20 H 0.387715 0.588783
Mulliken charges:
1
1 C -0.006222
2 C -0.076424
3 C -0.079320
4 C -0.002377
5 C -0.080125
6 H 0.079019
7 H 0.080026
8 H 0.080612
9 C -0.076553
10 C -0.156569
11 H 0.079449
12 H 0.079881
13 H 0.078237
14 C -0.076317
15 H 0.076566
16 C -0.155581
17 H 0.075995
18 H 0.078920
19 C -0.076832
20 H 0.077614
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.006222
2 C 0.002595
3 C 0.000706
4 C -0.002377
5 C 0.000487
9 C 0.003328
10 C 0.001118
14 C 0.000249
16 C -0.000666
19 C 0.000782
Electronic spatial extent (au): <R**2>= 1840.3522
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.1133 Y= -0.0456 Z= -0.0203 Tot= 0.1238
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -50.7767 YY= -51.9226 ZZ= -56.7827
XY= 0.4493 XZ= -0.5555 YZ= -0.4220
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.3839 YY= 1.2381 ZZ= -3.6220
XY= 0.4493 XZ= -0.5555 YZ= -0.4220
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.7628 YYY= 0.9340 ZZZ= -0.9505 XYY= 5.5355
XXY= -1.7736 XXZ= -0.9350 XZZ= -6.0922 YZZ= -0.2906
YYZ= 0.4151 XYZ= 0.6682
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1814.6680 YYYY= -311.0102 ZZZZ= -93.4797 XXXY= 14.1138
XXXZ= -8.4736 YYYX= -1.8673 YYYZ= -1.0747 ZZZX= 2.4542
ZZZY= -1.0018 XXYY= -374.2269 XXZZ= -345.2093 YYZZ= -76.3677
XXYZ= -3.1554 YYXZ= -2.7193 ZZXY= 1.3483
N-N= 4.456899518113D+02 E-N=-1.776060842429D+03 KE= 3.758519132551D+02
Leave Link 601 at Mon Sep 1 17:10:54 2014, MaxMem= 131072000 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l9999.exe)
Test job not archived.
1\1\ WCSS.WROC.PL-SUPERNOVA-WN292\SP\RB3LYP TD-FC\STO-3G\C10H10\LANGNE
R\01-Sep-2014\0\\#p b3lyp/sto-3g guess=read geom=allcheck td(nstates=5
) iop(9/40=2)\\DVB scan dihedral\\0,1\C,0,1.4143632749,0.2296796773,0.
0086413749\C,0,0.7919799977,-1.0447327314,0.0940518487\C,0,-0.60076180
23,-1.1617146491,0.2283980211\C,0,-1.4267422515,-0.010956731,0.3067803
389\C,0,-0.813601921,1.260415148,0.1877449054\H,0,1.4033720122,-1.9549
403687,0.042737411\H,0,-1.0574872331,-2.1592646284,0.2836297116\H,0,-1
.4363953786,2.1646782528,0.2095030943\C,0,-2.9427421081,-0.1563216958,
0.3649914962\C,0,-3.72954723,-0.1851788425,-0.7166073749\H,0,-3.340190
2249,-0.0121336853,-1.7275058605\H,0,-3.377830814,-0.4000125536,1.3490
91639\H,0,-4.8104240217,-0.3547641037,-0.6358020995\C,0,2.8957104471,0
.4057248474,-0.1374393386\H,0,3.2262749141,1.454041937,-0.1888200579\C
,0,3.8160550133,-0.5713742614,-0.2022029772\H,0,3.554645776,-1.6345186
735,-0.1516641847\H,0,4.8830451847,-0.3414171633,-0.304146737\C,0,0.58
14933987,1.3783790256,0.0562813305\H,0,1.0377488728,2.3748122643,-0.02
08606666\\Version=EM64L-G09RevD.01\State=1-A\HF=-382.2985434\RMSD=2.20
2e-09\PG=C01 [X(C10H10)]\\@
I WANT IT ALL - RICH, THIN, AND CHOCOLATE.
Job cpu time: 0 days 0 hours 0 minutes 57.9 seconds.
File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 4 Scr= 1
Normal termination of Gaussian 09 at Mon Sep 1 17:10:54 2014.
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