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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.6216315.nova/g09--13922-FlTdLyudSNy13923/Gau-13925.inp" -scrdir="/lustre/scratch/tmp/pbs.6216315.nova/g09--13922-FlTdLyudSNy13923/"
Entering Link 1 = /usr/local/gaussian-2009-D.01_intel_sse2/g09/l1.exe PID= 13926.
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
19-Feb-2014
******************************************
%nproc=1
Will use up to 1 processors via shared memory.
%mem=1800MB
--------------------------------------------------------------
#p pbe1pbe/6-311++g(d,p) TD=(50-50,Nstates=12) scf=(tight,xqc)
--------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=4,6=6,7=1111,11=9,16=1,25=1,30=1,74=-13/1,2,8,3;
4//1;
5/5=2,8=3,13=1,32=2,38=5/2,8;
8/6=1,10=2,108=12/1;
9/41=12,42=1,48=2,70=2/14;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Feb 19 07:05:13 2014, MaxMem= 235929600 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l101.exe)
-------
co pbe0
-------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0 0. 0. -0.64308
O 0 0. 0. 0.48231
NAtoms= 2 NQM= 2 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
IAtWgt= 12 16
AtmWgt= 12.0000000 15.9949146
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 6.0000000 8.0000000
Leave Link 101 at Wed Feb 19 07:05:13 2014, MaxMem= 235929600 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 0.000000 0.000000 -0.643075
2 8 0 0.000000 0.000000 0.482306
---------------------------------------------------------------------
Stoichiometry CO
Framework group C*V[C*(CO)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -0.643075
2 8 0 0.000000 0.000000 0.482306
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 58.2014780 58.2014780
Leave Link 202 at Wed Feb 19 07:05:13 2014, MaxMem= 235929600 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l301.exe)
Standard basis: 6-311++G(d,p) (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 24 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 10 symmetry adapted cartesian basis functions of B1 symmetry.
There are 10 symmetry adapted cartesian basis functions of B2 symmetry.
There are 22 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 10 symmetry adapted basis functions of B1 symmetry.
There are 10 symmetry adapted basis functions of B2 symmetry.
44 basis functions, 72 primitive gaussians, 46 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 22.5705836622 Hartrees.
IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000
ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 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 Wed Feb 19 07:05:14 2014, MaxMem= 235929600 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= 44 RedAO= T EigKep= 7.26D-03 NBF= 22 2 10 10
NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 22 2 10 10
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= 46 46 46 46 46 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Feb 19 07:05:14 2014, MaxMem= 235929600 cpu: 0.2
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l308.exe)
Leave Link 308 at Wed Feb 19 07:05:15 2014, MaxMem= 235929600 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Feb 19 07:05:15 2014, MaxMem= 235929600 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l401.exe)
ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -113.220675392631
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
(SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
(SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Wed Feb 19 07:05:15 2014, MaxMem= 235929600 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 symmetry-blocked form, NReq=1371737.
IVT= 12950 IEndB= 12950 NGot= 235929600 MDV= 235777690
LenX= 235777690 LenY= 235775133
Requested convergence on RMS density matrix=1.00D-08 within 64 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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -113.199976010139
DIIS: error= 2.71D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -113.199976010139 IErMin= 1 ErrMin= 2.71D-02
ErrMax= 2.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-02 BMatP= 3.38D-02
IDIUse=3 WtCom= 7.29D-01 WtEn= 2.71D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.388 Goal= None Shift= 0.000
GapD= 0.388 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.87D-03 MaxDP=5.50D-02 OVMax= 1.11D-01
Cycle 2 Pass 1 IDiag 1:
E= -113.200831387824 Delta-E= -0.000855377685 Rises=F Damp=T
DIIS: error= 1.67D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -113.200831387824 IErMin= 2 ErrMin= 1.67D-02
ErrMax= 1.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-03 BMatP= 3.38D-02
IDIUse=3 WtCom= 8.33D-01 WtEn= 1.67D-01
Coeff-Com: 0.244D+00 0.756D+00
Coeff-En: 0.480D+00 0.520D+00
Coeff: 0.283D+00 0.717D+00
Gap= 0.364 Goal= None Shift= 0.000
RMSDP=1.51D-03 MaxDP=2.51D-02 DE=-8.55D-04 OVMax= 9.23D-02
Cycle 3 Pass 1 IDiag 1:
E= -113.215160461831 Delta-E= -0.014329074006 Rises=F Damp=F
DIIS: error= 1.04D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -113.215160461831 IErMin= 3 ErrMin= 1.04D-02
ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 7.20D-03
IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01
Coeff-Com: -0.415D-01 0.341D+00 0.701D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.372D-01 0.305D+00 0.732D+00
Gap= 0.369 Goal= None Shift= 0.000
RMSDP=8.96D-04 MaxDP=1.68D-02 DE=-1.43D-02 OVMax= 1.97D-02
Cycle 4 Pass 1 IDiag 1:
E= -113.216943834905 Delta-E= -0.001783373075 Rises=F Damp=F
DIIS: error= 3.09D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -113.216943834905 IErMin= 4 ErrMin= 3.09D-03
ErrMax= 3.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-04 BMatP= 2.30D-03
IDIUse=3 WtCom= 9.69D-01 WtEn= 3.09D-02
Coeff-Com: -0.480D-02 0.106D-01 0.258D+00 0.736D+00
Coeff-En: 0.000D+00 0.000D+00 0.837D-01 0.916D+00
Coeff: -0.465D-02 0.103D-01 0.253D+00 0.742D+00
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=2.05D-04 MaxDP=3.80D-03 DE=-1.78D-03 OVMax= 4.61D-03
Cycle 5 Pass 1 IDiag 1:
E= -113.217133377932 Delta-E= -0.000189543026 Rises=F Damp=F
DIIS: error= 8.46D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -113.217133377932 IErMin= 5 ErrMin= 8.46D-05
ErrMax= 8.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 2.30D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.355D-03-0.249D-02 0.374D-01 0.130D+00 0.835D+00
Coeff: 0.355D-03-0.249D-02 0.374D-01 0.130D+00 0.835D+00
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=7.15D-06 MaxDP=8.98D-05 DE=-1.90D-04 OVMax= 1.08D-04
Cycle 6 Pass 1 IDiag 1:
E= -113.217133506727 Delta-E= -0.000000128795 Rises=F Damp=F
DIIS: error= 7.35D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -113.217133506727 IErMin= 6 ErrMin= 7.35D-06
ErrMax= 7.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 1.96D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.232D-03-0.571D-03 0.485D-03 0.379D-02 0.519D-01 0.944D+00
Coeff: 0.232D-03-0.571D-03 0.485D-03 0.379D-02 0.519D-01 0.944D+00
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=1.15D-06 MaxDP=1.88D-05 DE=-1.29D-07 OVMax= 1.71D-05
Cycle 7 Pass 1 IDiag 1:
E= -113.217133508588 Delta-E= -0.000000001861 Rises=F Damp=F
DIIS: error= 1.09D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -113.217133508588 IErMin= 7 ErrMin= 1.09D-06
ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-11 BMatP= 2.38D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.503D-05 0.177D-04-0.448D-03-0.136D-02-0.105D-01 0.700D-01
Coeff-Com: 0.942D+00
Coeff: -0.503D-05 0.177D-04-0.448D-03-0.136D-02-0.105D-01 0.700D-01
Coeff: 0.942D+00
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=1.25D-07 MaxDP=1.11D-06 DE=-1.86D-09 OVMax= 1.57D-06
Cycle 8 Pass 1 IDiag 1:
E= -113.217133508617 Delta-E= -0.000000000028 Rises=F Damp=F
DIIS: error= 8.42D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -113.217133508617 IErMin= 8 ErrMin= 8.42D-08
ErrMax= 8.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-13 BMatP= 4.38D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.111D-05 0.243D-05 0.635D-05 0.245D-04 0.128D-03-0.621D-02
Coeff-Com: -0.558D-01 0.106D+01
Coeff: -0.111D-05 0.243D-05 0.635D-05 0.245D-04 0.128D-03-0.621D-02
Coeff: -0.558D-01 0.106D+01
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=1.23D-08 MaxDP=1.37D-07 DE=-2.82D-11 OVMax= 1.60D-07
Cycle 9 Pass 1 IDiag 1:
E= -113.217133508617 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 3.78D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -113.217133508617 IErMin= 9 ErrMin= 3.78D-09
ErrMax= 3.78D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-16 BMatP= 1.93D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.578D-07-0.918D-07 0.379D-06 0.117D-05 0.183D-04-0.170D-03
Coeff-Com: -0.236D-03 0.520D-02 0.995D+00
Coeff: 0.578D-07-0.918D-07 0.379D-06 0.117D-05 0.183D-04-0.170D-03
Coeff: -0.236D-03 0.520D-02 0.995D+00
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=2.90D-10 MaxDP=2.98D-09 DE=-3.98D-13 OVMax= 7.33D-09
SCF Done: E(RPBE1PBE) = -113.217133509 A.U. after 9 cycles
NFock= 9 Conv=0.29D-09 -V/T= 2.0026
KE= 1.129263928176D+02 PE=-3.113254976034D+02 EE= 6.261138761499D+01
Leave Link 502 at Wed Feb 19 07:05:16 2014, MaxMem= 235929600 cpu: 0.8
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l508.exe)
QCSCF skips out because SCF is already converged.
Leave Link 508 at Wed Feb 19 07:05:16 2014, MaxMem= 235929600 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 5.90D-05
Largest core mixing into a valence orbital is 1.16D-05
Range of M.O.s used for correlation: 3 44
NBasis= 44 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 42 NOA= 5 NOB= 5 NVA= 37 NVB= 37
Leave Link 801 at Wed Feb 19 07:05:16 2014, MaxMem= 235929600 cpu: 0.2
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l914.exe)
RHF ground state
MDV= 235929600 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in symmetry-blocked form, NReq=3495220.
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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Making orbital integer symmetry assigments:
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
(SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
(SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG)
96 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: 384 roots to seek: 96 dimension of matrix: 370
Iteration 1 Dimension 96 NMult 0 NNew 96
CISAX will form 96 AO SS matrices at one time.
NMat= 96 NSing= 48 JSym2X= 0.
New state 1 was old state 2
New state 2 was old state 4
New state 3 was old state 14
New state 4 was old state 1
New state 5 was old state 3
New state 6 was old state 16
New state 7 was old state 12
New state 8 was old state 15
New state 9 was old state 10
New state 10 was old state 6
New state 11 was old state 9
New state 12 was old state 11
New state 13 was old state 5
New state 14 was old state 8
New state 15 was old state 20
New state 16 was old state 18
New state 17 was old state 7
New state 18 was old state 19
New state 19 was old state 17
New state 20 was old state 30
New state 21 was old state 32
New state 22 was old state 24
New state 23 was old state 22
New state 24 was old state 23
Excitation Energies [eV] at current iteration:
Root 1 : 5.899118333283246
Root 2 : 5.899118333284710
Root 3 : 8.145652083849814
Root 4 : 8.649767105488944
Root 5 : 8.649767105489554
Root 6 : 8.870999148109240
Root 7 : 8.871638780688025
Root 8 : 9.861381431051965
Root 9 : 9.861530608928989
Root 10 : 10.160265177639700
Root 11 : 10.279894400728560
Root 12 : 10.279905282899760
Root 13 : 10.806088328002280
Root 14 : 10.972544182815630
Root 15 : 11.252544415954220
Root 16 : 11.252544415971210
Root 17 : 11.367276564965250
Root 18 : 11.503643916024890
Root 19 : 11.503643916043200
Root 20 : 12.089114925433220
Root 21 : 12.089114925434070
Root 22 : 13.035904567886480
Root 23 : 13.035904567892770
Root 24 : 13.180234374769440
Root 25 : 13.180234374775550
Root 26 : 14.036487455285150
Root 27 : 14.123309331467040
Root 28 : 14.205129207869280
Root 29 : 14.205129207870970
Root 30 : 14.207663096823800
Root 31 : 14.207663096825610
Root 32 : 14.226472838805280
Root 33 : 14.228159762104560
Root 34 : 14.314116217621030
Root 35 : 14.315271412740710
Root 36 : 14.320218571575240
Root 37 : 14.358480028009580
Root 38 : 14.358905982786960
Root 39 : 14.376135793304100
Root 40 : 14.376135793305620
Root 41 : 14.686660415373680
Root 42 : 15.255099760336250
Root 43 : 15.255099760343700
Root 44 : 15.387036568953610
Root 45 : 15.387036568962160
Root 46 : 15.599851634049820
Root 47 : 15.792608559805520
Root 48 : 16.436603746567150
Root 49 : 16.534416505509710
Root 50 : 16.954915106257260
Root 51 : 16.954915106257470
Root 52 : 17.076085944886370
Root 53 : 17.076085944886910
Root 54 : 17.078639341494930
Root 55 : 17.081458525506330
Root 56 : 17.139221081520290
Root 57 : 17.139221081522550
Root 58 : 17.377995991556730
Root 59 : 17.377995991558310
Root 60 : 17.430743212626210
Root 61 : 17.518138292074110
Root 62 : 17.659325732212210
Root 63 : 17.659360055098170
Root 64 : 17.846775776405080
Root 65 : 17.846786974813900
Root 66 : 17.878631766494010
Root 67 : 17.878634423436140
Root 68 : 18.805128607259590
Root 69 : 18.986446481733600
Root 70 : 18.986446481738980
Root 71 : 19.355763918169730
Root 72 : 19.355763918174490
Root 73 : 19.359791366751800
Root 74 : 19.616050294279350
Root 75 : 19.894120922055560
Root 76 : 20.504465460429230
Root 77 : 20.504465460434980
Root 78 : 20.652290218205790
Root 79 : 20.652290218211110
Root 80 : 21.268023226011860
Root 81 : 21.802864737152240
Root 82 : 22.246330465647260
Root 83 : 22.246330465661340
Root 84 : 22.509276652091120
Root 85 : 22.509276652112390
Root 86 : 22.836001548974210
Root 87 : 22.836001548975840
Root 88 : 22.995010802022700
Root 89 : 22.995010802029290
Root 90 : 23.079314456257890
Root 91 : 25.231747569891070
Root 92 : 25.671728444897640
Root 93 : 25.955781646559910
Root 94 : 26.088309609259710
Root 95 : 26.202929392490590
Root 96 : 27.658253265618360
Vector 22 SDiff=1.13D+01 TDiff=1.17D+01 assumed to be singlet.
Vector 23 SDiff=1.13D+01 TDiff=1.17D+01 assumed to be singlet.
Vector 46 SDiff=1.14D+01 TDiff=1.15D+01 assumed to be singlet.
Vector 47 SDiff=1.14D+01 TDiff=1.15D+01 assumed to be singlet.
Iteration 2 Dimension 144 NMult 96 NNew 48
CISAX will form 48 AO SS matrices at one time.
NMat= 48 NSing= 24 JSym2X= 0.
Root 1 not converged, maximum delta is 0.400433884205862
Root 2 not converged, maximum delta is 0.400433884205846
Root 3 not converged, maximum delta is 0.045090045921412
Root 4 not converged, maximum delta is 0.136307872480150
Root 5 not converged, maximum delta is 0.136307941872166
Root 6 not converged, maximum delta is 0.034467904200393
Root 7 not converged, maximum delta is 0.034419638353529
Root 8 not converged, maximum delta is 0.012704386046234
Root 9 not converged, maximum delta is 0.012643651306183
Root 10 not converged, maximum delta is 0.052369675819453
Root 11 not converged, maximum delta is 0.011792624270640
Root 12 not converged, maximum delta is 0.011598074533687
Root 13 not converged, maximum delta is 0.039450640909383
Root 14 not converged, maximum delta is 0.018917412098829
Root 15 not converged, maximum delta is 0.030627311107825
Root 16 not converged, maximum delta is 0.030627311109891
Root 17 not converged, maximum delta is 0.035485712010370
Root 18 not converged, maximum delta is 0.273621346015890
Root 19 not converged, maximum delta is 0.273621285172535
Root 20 not converged, maximum delta is 0.026607746987485
Root 21 not converged, maximum delta is 0.026607746987213
New state 22 was old state 24
Root 22 not converged, maximum delta is 0.004341938381844
New state 23 was old state 25
Root 23 not converged, maximum delta is 0.004185305066806
New state 24 was old state 26
Root 24 not converged, maximum delta is 0.091110491455982
Excitation Energies [eV] at current iteration:
Root 1 : 5.761784005694920 Change is -0.137334327588327
Root 2 : 5.761784005695419 Change is -0.137334327589291
Root 3 : 7.906056939575859 Change is -0.239595144273955
Root 4 : 8.471400027211942 Change is -0.178367078277003
Root 5 : 8.471457755884717 Change is -0.178309349604836
Root 6 : 8.696155827098304 Change is -0.174843321010936
Root 7 : 8.696248805486105 Change is -0.175389975201919
Root 8 : 9.839083629953810 Change is -0.022297801098155
Root 9 : 9.839087991441172 Change is -0.022442617487817
Root 10 : 10.093922536444110 Change is -0.066342641195585
Root 11 : 10.263502461546770 Change is -0.016391939181789
Root 12 : 10.263508592167370 Change is -0.016396690732394
Root 13 : 10.746128977944530 Change is -0.059959350057742
Root 14 : 10.958448303714440 Change is -0.014095879101191
Root 15 : 11.234839097235580 Change is -0.017705318718641
Root 16 : 11.234839097251510 Change is -0.017705318719704
Root 17 : 11.336365212828450 Change is -0.030911352136805
Root 18 : 11.487479406153840 Change is -0.016164509871053
Root 19 : 11.487481657742860 Change is -0.016162258300335
Root 20 : 11.940249998546700 Change is -0.148864926886522
Root 21 : 11.940249998547920 Change is -0.148864926886153
Root 22 : 13.175195203372260 Change is -0.005039171397186
Root 23 : 13.175240016823420 Change is -0.004994357952125
Root 24 : 13.728862914273210 Change is -0.307624541011945
Iteration 3 Dimension 192 NMult 144 NNew 48
CISAX will form 48 AO SS matrices at one time.
NMat= 48 NSing= 24 JSym2X= 0.
New state 1 was old state 2
Root 1 not converged, maximum delta is 0.119035102426880
New state 2 was old state 1
Root 2 not converged, maximum delta is 0.119035102426878
Root 3 not converged, maximum delta is 0.001955388170137
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 not converged, maximum delta is 0.002073871188744
Root 16 not converged, maximum delta is 0.002073871188752
Root 17 has converged.
New state 18 was old state 19
Root 18 not converged, maximum delta is 0.030312801983906
New state 19 was old state 18
Root 19 not converged, maximum delta is 0.030312869541839
Root 20 has converged.
Root 21 has converged.
Root 22 not converged, maximum delta is 0.001428882667207
Root 23 not converged, maximum delta is 0.001428588304508
Root 24 not converged, maximum delta is 0.004783193301633
Excitation Energies [eV] at current iteration:
Root 1 : 5.761592708123592 Change is -0.000191297571826
Root 2 : 5.761592708123635 Change is -0.000191297571285
Root 3 : 7.904338243021392 Change is -0.001718696554467
Root 4 : 8.470946594105884 Change is -0.000453433106058
Root 5 : 8.470947738595042 Change is -0.000510017289676
Root 6 : 8.695515450625939 Change is -0.000640376472366
Root 7 : 8.695524200595552 Change is -0.000724604890555
Root 8 : 9.839051480095524 Change is -0.000032149858286
Root 9 : 9.839051555830627 Change is -0.000036435610545
Root 10 : 10.093622887785460 Change is -0.000299648658649
Root 11 : 10.263481069744660 Change is -0.000021391802112
Root 12 : 10.263481192478220 Change is -0.000027399689150
Root 13 : 10.745775479860260 Change is -0.000353498084276
Root 14 : 10.958402052402460 Change is -0.000046251311981
Root 15 : 11.234726085983040 Change is -0.000113011252533
Root 16 : 11.234726085998960 Change is -0.000113011252548
Root 17 : 11.336102622340840 Change is -0.000262590487613
Root 18 : 11.487354104307660 Change is -0.000127553435196
Root 19 : 11.487354146964150 Change is -0.000125259189689
Root 20 : 11.939068151535880 Change is -0.001181847010820
Root 21 : 11.939068151537130 Change is -0.001181847010785
Root 22 : 13.175163851086330 Change is -0.000031352285929
Root 23 : 13.175164519044360 Change is -0.000075497779063
Root 24 : 13.722076102920980 Change is -0.006786811352227
Iteration 4 Dimension 212 NMult 192 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 10 JSym2X= 0.
New state 1 was old state 2
Root 1 not converged, maximum delta is 0.011566047869922
New state 2 was old state 1
Root 2 not converged, maximum delta is 0.011566047869931
Root 3 has converged.
New state 4 was old state 5
Root 4 not converged, maximum delta is 0.078303535219243
New state 5 was old state 4
Root 5 not converged, maximum delta is 0.078303572600641
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Root 16 has converged.
Root 17 has converged.
New state 18 was old state 19
Root 18 not converged, maximum delta is 0.065019441235580
New state 19 was old state 18
Root 19 not converged, maximum delta is 0.065019441967972
Root 20 not converged, maximum delta is 0.136686765062311
Root 21 not converged, maximum delta is 0.136686765062587
Root 22 not converged, maximum delta is 0.022791916277009
Root 23 not converged, maximum delta is 0.022791935659237
Root 24 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.761592409410360 Change is -0.000000298713274
Root 2 : 5.761592409410575 Change is -0.000000298713017
Root 3 : 7.904329172284069 Change is -0.000009070737323
Root 4 : 8.470943872098355 Change is -0.000003866496687
Root 5 : 8.470943896956804 Change is -0.000002697149080
Root 6 : 8.695515450626004 Change is 0.000000000000066
Root 7 : 8.695523570443095 Change is -0.000000630152456
Root 8 : 9.839051480095565 Change is 0.000000000000041
Root 9 : 9.839051555830650 Change is 0.000000000000024
Root 10 : 10.093622510693380 Change is -0.000000377092086
Root 11 : 10.263481069744640 Change is -0.000000000000024
Root 12 : 10.263481152979880 Change is -0.000000039498340
Root 13 : 10.745774925738010 Change is -0.000000554122246
Root 14 : 10.958402007358650 Change is -0.000000045043801
Root 15 : 11.234724415265430 Change is -0.000001670717613
Root 16 : 11.234724415281510 Change is -0.000001670717446
Root 17 : 11.336102204356690 Change is -0.000000417984146
Root 18 : 11.487352911616610 Change is -0.000001235347538
Root 19 : 11.487352917488010 Change is -0.000001186819652
Root 20 : 11.939055593847470 Change is -0.000012557688407
Root 21 : 11.939055593848880 Change is -0.000012557688256
Root 22 : 13.175163360325640 Change is -0.000000490760685
Root 23 : 13.175163370060930 Change is -0.000001148983430
Root 24 : 13.721999725836720 Change is -0.000076377084266
Iteration 5 Dimension 226 NMult 212 NNew 14
CISAX will form 14 AO SS matrices at one time.
NMat= 14 NSing= 8 JSym2X= 0.
New state 1 was old state 2
Root 1 not converged, maximum delta is 0.094068501043508
New state 2 was old state 1
Root 2 not converged, maximum delta is 0.094068501043473
Root 3 has converged.
New state 4 was old state 5
Root 4 not converged, maximum delta is 0.119718898423765
New state 5 was old state 4
Root 5 not converged, maximum delta is 0.119718928794781
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 not converged, maximum delta is 0.003348999022734
Root 16 not converged, maximum delta is 0.003348999022755
Root 17 has converged.
Root 18 not converged, maximum delta is 0.132654360237011
Root 19 not converged, maximum delta is 0.132654369181650
Root 20 not converged, maximum delta is 0.233850761772655
Root 21 not converged, maximum delta is 0.233850761773187
Root 22 not converged, maximum delta is 0.303116941184073
Root 23 not converged, maximum delta is 0.303116945626999
Root 24 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.761592408495156 Change is -0.000000000915419
Root 2 : 5.761592408496012 Change is -0.000000000914348
Root 3 : 7.904329172283996 Change is -0.000000000000074
Root 4 : 8.470943545955446 Change is -0.000000351001357
Root 5 : 8.470943547082049 Change is -0.000000325016305
Root 6 : 8.695515450625994 Change is -0.000000000000011
Root 7 : 8.695523570443095 Change is 0.000000000000000
Root 8 : 9.839051480095591 Change is 0.000000000000026
Root 9 : 9.839051555830684 Change is 0.000000000000033
Root 10 : 10.093622510693420 Change is 0.000000000000041
Root 11 : 10.263481069744670 Change is 0.000000000000032
Root 12 : 10.263481152979860 Change is -0.000000000000017
Root 13 : 10.745774925738030 Change is 0.000000000000023
Root 14 : 10.958402007358600 Change is -0.000000000000053
Root 15 : 11.234724406889810 Change is -0.000000008375617
Root 16 : 11.234724406905730 Change is -0.000000008375777
Root 17 : 11.336102204356650 Change is -0.000000000000044
Root 18 : 11.487352898019400 Change is -0.000000013597213
Root 19 : 11.487352898554620 Change is -0.000000018933387
Root 20 : 11.939052662898600 Change is -0.000002930948869
Root 21 : 11.939052662899610 Change is -0.000002930949268
Root 22 : 13.175163354916960 Change is -0.000000005408687
Root 23 : 13.175163356191730 Change is -0.000000013869206
Root 24 : 13.721999725836700 Change is -0.000000000000018
Iteration 6 Dimension 237 NMult 226 NNew 11
CISAX will form 11 AO SS matrices at one time.
NMat= 11 NSing= 3 JSym2X= 0.
Root 1 not converged, maximum delta is 0.059342634186682
Root 2 not converged, maximum delta is 0.059342634186703
Root 3 has converged.
Root 4 not converged, maximum delta is 0.265424309867048
Root 5 not converged, maximum delta is 0.265424309332868
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 not converged, maximum delta is 0.247772851343077
Root 16 not converged, maximum delta is 0.247772851343799
Root 17 has converged.
Root 18 not converged, maximum delta is 0.172689309623271
Root 19 not converged, maximum delta is 0.172689307534331
Root 20 not converged, maximum delta is 0.082475752119895
Root 21 not converged, maximum delta is 0.082475752119874
Root 22 not converged, maximum delta is 0.362977635562007
Root 23 not converged, maximum delta is 0.362977638147103
Root 24 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.761592405946315 Change is -0.000000002548841
Root 2 : 5.761592405946458 Change is -0.000000002549555
Root 3 : 7.904329172283871 Change is -0.000000000000124
Root 4 : 8.470943544093290 Change is -0.000000001862156
Root 5 : 8.470943545268970 Change is -0.000000001813080
Root 6 : 8.695515450625985 Change is -0.000000000000009
Root 7 : 8.695523570442971 Change is -0.000000000000124
Root 8 : 9.839051480095591 Change is 0.000000000000000
Root 9 : 9.839051555830650 Change is -0.000000000000033
Root 10 : 10.093622510693290 Change is -0.000000000000122
Root 11 : 10.263481069744630 Change is -0.000000000000039
Root 12 : 10.263481152979790 Change is -0.000000000000073
Root 13 : 10.745774925738010 Change is -0.000000000000023
Root 14 : 10.958402007358590 Change is -0.000000000000008
Root 15 : 11.234724396492380 Change is -0.000000010397431
Root 16 : 11.234724396500990 Change is -0.000000010404740
Root 17 : 11.336102204356660 Change is 0.000000000000015
Root 18 : 11.487352897913960 Change is -0.000000000105435
Root 19 : 11.487352898186090 Change is -0.000000000368531
Root 20 : 11.939052645511120 Change is -0.000000017387483
Root 21 : 11.939052645512260 Change is -0.000000017387345
Root 22 : 13.175163354618520 Change is -0.000000000298439
Root 23 : 13.175163355270480 Change is -0.000000000921242
Root 24 : 13.721999725836680 Change is -0.000000000000021
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 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.5441 -0.4004 0.0000 0.4563 0.0947
5 0.4004 -0.5441 0.0000 0.4563 0.0947
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 -0.1042 0.0109 0.0029
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 0.0000
16 0.0000 0.0000 0.0000 0.0000 0.0000
17 0.0000 0.0000 -0.8373 0.7010 0.1947
18 -0.0724 -0.4188 0.0000 0.1806 0.0508
19 -0.4188 0.0724 0.0000 0.1806 0.0508
20 0.0000 0.0000 0.0000 0.0000 0.0000
21 0.0000 0.0000 0.0000 0.0000 0.0000
22 -0.0931 -0.4442 0.0000 0.2060 0.0665
23 -0.4442 0.0931 0.0000 0.2060 0.0665
24 0.0000 0.0000 0.8572 0.7348 0.2470
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.1760 0.1295 0.0000 0.0478 0.1023
5 -0.1295 0.1760 0.0000 0.0478 0.1023
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0425 0.0018 0.0030
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 0.0000
16 0.0000 0.0000 0.0000 0.0000 0.0000
17 0.0000 0.0000 0.3451 0.1191 0.1906
18 0.0299 0.1733 0.0000 0.0309 0.0488
19 0.1733 -0.0299 0.0000 0.0309 0.0488
20 0.0000 0.0000 0.0000 0.0000 0.0000
21 0.0000 0.0000 0.0000 0.0000 0.0000
22 0.0469 0.2239 0.0000 0.0523 0.0721
23 0.2239 -0.0469 0.0000 0.0523 0.0721
24 0.0000 0.0000 -0.4069 0.1656 0.2189
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.8634 -1.1733 0.0000
5 1.1733 0.8634 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000
16 0.0000 0.0000 0.0000
17 0.0000 0.0000 0.0000
18 -0.1991 0.0344 0.0000
19 0.0344 0.1991 0.0000
20 0.0000 0.0000 0.0000
21 0.0000 0.0000 0.0000
22 0.0326 -0.0068 0.0000
23 -0.0068 -0.0326 0.0000
24 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 -0.4737 -0.3486
5 0.0000 0.0000 0.0000 0.0000 0.3486 -0.4737
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000
12 -0.1212 0.1211 0.0000 0.0000 0.0000 0.0000
13 0.4835 0.4834 -0.0400 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
17 -0.2381 -0.2381 -1.1906 0.0000 0.0000 0.0000
18 0.0000 0.0000 0.0000 0.0000 -0.0406 -0.2351
19 0.0000 0.0000 0.0000 0.0000 -0.2351 0.0406
20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
22 0.0000 0.0000 0.0000 0.0000 0.0244 0.1163
23 0.0000 0.0000 0.0000 0.0000 0.1163 -0.0244
24 0.4595 0.4595 -0.3373 0.0000 0.0000 0.0000
<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 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 -102.9309 102.9313 0.0017 0.0007 90.00
5 102.9308 -102.9306 0.0009 0.0004 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 0.0000 0.0000 0.0000 0.0000 90.00
16 0.0000 0.0000 0.0000 0.0000 90.00
17 0.0000 0.0000 0.0000 0.0000 90.00
18 10.8914 -10.8912 -0.0001 0.0000 90.00
19 -10.8912 10.8914 -0.0003 0.0000 90.00
20 0.0000 0.0000 0.0000 0.0000 90.00
21 0.0000 0.0000 0.0000 0.0000 90.00
22 -5.1033 5.1033 -0.0004 -0.0001 90.00
23 5.1034 -5.1033 0.0000 0.0000 90.00
24 0.0000 0.0000 0.0000 0.0000 90.00
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 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 332.2047 -332.2046 0.0000 0.0000
5 -332.2047 332.2048 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000
16 0.0000 0.0000 0.0000 0.0000
17 0.0000 0.0000 0.0000 0.0000
18 -10.1899 10.1899 0.0000 0.0000
19 10.1896 -10.1898 0.0000 -0.0001
20 0.0000 0.0000 0.0000 0.0000
21 0.0000 0.0000 0.0000 0.0000
22 2.1460 -2.1464 0.0000 -0.0001
23 -2.1459 2.1460 0.0000 0.0000
24 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.0958 -0.0519 0.0000 0.1476 0.0984
5 -0.0519 -0.0958 0.0000 0.1476 0.0984
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 -0.0044 0.0044 0.0030
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 0.0000
16 0.0000 0.0000 0.0000 0.0000 0.0000
17 0.0000 0.0000 -0.2890 0.2890 0.1927
18 -0.0022 -0.0726 0.0000 0.0747 0.0498
19 -0.0726 -0.0022 0.0000 0.0747 0.0498
20 0.0000 0.0000 0.0000 0.0000 0.0000
21 0.0000 0.0000 0.0000 0.0000 0.0000
22 -0.0044 -0.0995 0.0000 0.1038 0.0692
23 -0.0995 -0.0044 0.0000 0.1038 0.0692
24 0.0000 0.0000 -0.3488 0.3488 0.2326
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: Triplet-?Sym 5.7616 eV 215.19 nm f=0.0000 <S**2>=2.000
7 -> 8 0.65189
7 -> 9 0.24708
7 -> 13 -0.12098
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -113.005398874
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: Triplet-?Sym 5.7616 eV 215.19 nm f=0.0000 <S**2>=2.000
7 -> 8 -0.24708
7 -> 9 0.65189
7 -> 12 -0.12098
Excited state symmetry could not be determined.
Excited State 3: Triplet-?Sym 7.9043 eV 156.86 nm f=0.0000 <S**2>=2.000
5 -> 8 0.49233
6 -> 9 0.49233
Excited state symmetry could not be determined.
Excited State 4: Singlet-?Sym 8.4709 eV 146.36 nm f=0.0947 <S**2>=0.000
7 -> 8 0.41529
7 -> 9 0.56436
Excited state symmetry could not be determined.
Excited State 5: Singlet-?Sym 8.4709 eV 146.36 nm f=0.0947 <S**2>=0.000
7 -> 8 0.56436
7 -> 9 -0.41529
Excited state symmetry could not be determined.
Excited State 6: Triplet-?Sym 8.6955 eV 142.58 nm f=0.0000 <S**2>=2.000
5 -> 9 0.49330
6 -> 8 0.49330
Excited state symmetry could not be determined.
Excited State 7: Triplet-?Sym 8.6955 eV 142.58 nm f=0.0000 <S**2>=2.000
5 -> 8 0.49330
6 -> 9 -0.49330
Excited state symmetry could not be determined.
Excited State 8: Singlet-?Sym 9.8391 eV 126.01 nm f=0.0000 <S**2>=0.000
5 -> 9 -0.49553
6 -> 8 0.49553
Excited state symmetry could not be determined.
Excited State 9: Triplet-?Sym 9.8391 eV 126.01 nm f=0.0000 <S**2>=2.000
5 -> 9 -0.49555
6 -> 8 0.49555
Excited State 10: Triplet-SG 10.0936 eV 122.83 nm f=0.0000 <S**2>=2.000
7 -> 10 0.67537
7 -> 11 -0.18913
Excited state symmetry could not be determined.
Excited State 11: Singlet-?Sym 10.2635 eV 120.80 nm f=0.0000 <S**2>=0.000
5 -> 9 0.49662
6 -> 8 0.49662
Excited state symmetry could not be determined.
Excited State 12: Singlet-?Sym 10.2635 eV 120.80 nm f=0.0000 <S**2>=0.000
5 -> 8 0.49662
6 -> 9 -0.49662
Excited State 13: Singlet-SG 10.7458 eV 115.38 nm f=0.0029 <S**2>=0.000
7 -> 10 0.69746
Excited State 14: Triplet-SG 10.9584 eV 113.14 nm f=0.0000 <S**2>=2.000
7 -> 10 0.18873
7 -> 11 0.67728
Excited state symmetry could not be determined.
Excited State 15: Triplet-?Sym 11.2347 eV 110.36 nm f=0.0000 <S**2>=2.000
4 -> 9 0.10684
7 -> 9 0.11467
7 -> 12 0.57753
7 -> 13 0.35525
Excited state symmetry could not be determined.
Excited State 16: Triplet-?Sym 11.2347 eV 110.36 nm f=0.0000 <S**2>=2.000
4 -> 8 0.10684
7 -> 8 0.11467
7 -> 12 -0.35525
7 -> 13 0.57753
Excited State 17: Singlet-SG 11.3361 eV 109.37 nm f=0.1947 <S**2>=0.000
7 -> 11 0.69994
Excited state symmetry could not be determined.
Excited State 18: Singlet-?Sym 11.4874 eV 107.93 nm f=0.0508 <S**2>=0.000
7 -> 12 0.11986
7 -> 13 0.69361
Excited state symmetry could not be determined.
Excited State 19: Singlet-?Sym 11.4874 eV 107.93 nm f=0.0508 <S**2>=0.000
7 -> 12 0.69361
7 -> 13 -0.11986
Excited state symmetry could not be determined.
Excited State 20: Triplet-?Sym 11.9391 eV 103.85 nm f=0.0000 <S**2>=2.000
4 -> 8 0.45963
4 -> 9 0.50139
7 -> 12 -0.10236
Excited state symmetry could not be determined.
Excited State 21: Triplet-?Sym 11.9391 eV 103.85 nm f=0.0000 <S**2>=2.000
4 -> 8 0.50139
4 -> 9 -0.45963
7 -> 13 -0.10236
Excited state symmetry could not be determined.
Excited State 22: Singlet-?Sym 13.1752 eV 94.10 nm f=0.0665 <S**2>=0.000
5 -> 10 0.68932
6 -> 10 0.14443
Excited state symmetry could not be determined.
Excited State 23: Singlet-?Sym 13.1752 eV 94.10 nm f=0.0665 <S**2>=0.000
5 -> 10 -0.14443
6 -> 10 0.68932
Excited state symmetry could not be determined.
Excited State 24: Singlet-?Sym 13.7220 eV 90.35 nm f=0.2470 <S**2>=0.000
4 -> 10 -0.12880
5 -> 8 0.39665
5 -> 13 0.21776
6 -> 9 0.39665
6 -> 12 0.21776
7 -> 14 -0.23000
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 24 LETran= 442.
Leave Link 914 at Wed Feb 19 07:05:41 2014, MaxMem= 235929600 cpu: 23.8
(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 (SG) (SG) (SG) (SG) (PI) (PI) (SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
(SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
(SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -19.31487 -10.34340 -1.20537 -0.60181 -0.49860
Alpha occ. eigenvalues -- -0.49860 -0.39543
Alpha virt. eigenvalues -- -0.02868 -0.02868 0.03886 0.06938 0.07996
Alpha virt. eigenvalues -- 0.07996 0.18971 0.22020 0.22020 0.27356
Alpha virt. eigenvalues -- 0.40645 0.54135 0.54135 0.67031 0.86569
Alpha virt. eigenvalues -- 1.03264 1.03468 1.03468 1.25917 1.25918
Alpha virt. eigenvalues -- 1.39447 1.41931 1.41931 2.06291 2.65320
Alpha virt. eigenvalues -- 2.65320 2.78001 2.78001 3.02823 3.36088
Alpha virt. eigenvalues -- 3.36088 3.68244 4.95264 4.95264 5.61055
Alpha virt. eigenvalues -- 23.90605 49.97291
Condensed to atoms (all electrons):
1 2
1 C 5.650598 0.367523
2 O 0.367523 7.614356
Mulliken charges:
1
1 C -0.018121
2 O 0.018121
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.018121
2 O 0.018121
Electronic spatial extent (au): <R**2>= 39.9723
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0930 Tot= 0.0930
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -10.2511 YY= -10.2511 ZZ= -12.4054
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.7181 YY= 0.7181 ZZ= -1.4362
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 6.2772 XYY= 0.0000
XXY= 0.0000 XXZ= 1.2720 XZZ= 0.0000 YZZ= 0.0000
YYZ= 1.2720 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -9.3660 YYYY= -9.3660 ZZZZ= -37.4702 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.1220 XXZZ= -7.2857 YYZZ= -7.2857
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.257058366217D+01 E-N=-3.113254977137D+02 KE= 1.129263928176D+02
Symmetry A1 KE= 1.047425679832D+02
Symmetry A2 KE= 0.000000000000D+00
Symmetry B1 KE= 4.091912417208D+00
Symmetry B2 KE= 4.091912417208D+00
Leave Link 601 at Wed Feb 19 07:05:41 2014, MaxMem= 235929600 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l9999.exe)
1\1\ WCSS.WROC.PL-SUPERNOVA-WN327\SP\RPBE1PBE TD-FC\6-311++G(d,p)\C1O1
\LANGNER\19-Feb-2014\0\\#p pbe1pbe/6-311++g(d,p) TD=(50-50,Nstates=12)
scf=(tight,xqc)\\co pbe0\\0,1\C,0,0.,0.,-0.643075\O,0,0.,0.,0.482306\
\Version=EM64L-G09RevD.01\State=1-SG\HF=-113.2171335\RMSD=2.900e-10\PG
=C*V [C*(C1O1)]\\@
GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE
ABOUT THINGS THAT MATTER
-- MAX BEERBOHM
Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds.
File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1
Normal termination of Gaussian 09 at Wed Feb 19 07:05:41 2014.
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