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376a7d1e9b
srDFT_G2/G09/Mixed_core/Molecules/vdz/CO2.out
Pierre-Francois Loos 376a7d1e9b Mixed core
2019-04-01 12:09:35 +02:00

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Entering Gaussian System, Link 0=g09
Input=CO2.inp
Output=CO2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39870.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39871.
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: ES64L-G09RevD.01 24-Apr-2013
25-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Mar 25 23:50:54 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
O 1 R
X 1 1. 2 90.
O 1 R 3 90. 2 180. 0
Variables:
R 1.16288
NAtoms= 3 NQM= 3 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
IAtWgt= 12 16 16
AtmWgt= 12.0000000 15.9949146 15.9949146
NucSpn= 0 0 0
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 8.0000000 8.0000000
Leave Link 101 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.162879
3 8 0 0.000000 0.000000 -1.162879
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 O 1.162879 0.000000
3 O 1.162879 2.325759 0.000000
Stoichiometry CO2
Framework group D*H[O(C),C*(O.O)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.162879
3 8 0 0.000000 0.000000 -1.162879
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 11.6825023 11.6825023
Leave Link 202 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 6 primitive shells out of 66 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
0.5500000000D+00 0.1000000000D+01
Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 2.197523704958
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 2.197523704958
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 2.197523704958
0.3023000000D+00 0.1000000000D+01
Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 2.197523704958
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 2.197523704958
0.2753000000D+00 0.1000000000D+01
Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 2.197523704958
0.1185000000D+01 0.1000000000D+01
Atom O3 Shell 13 S 7 bf 29 - 29 0.000000000000 0.000000000000 -2.197523704958
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O3 Shell 14 S 7 bf 30 - 30 0.000000000000 0.000000000000 -2.197523704958
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O3 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.197523704958
0.3023000000D+00 0.1000000000D+01
Atom O3 Shell 16 P 3 bf 32 - 34 0.000000000000 0.000000000000 -2.197523704958
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O3 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 -2.197523704958
0.2753000000D+00 0.1000000000D+01
Atom O3 Shell 18 D 1 bf 38 - 42 0.000000000000 0.000000000000 -2.197523704958
0.1185000000D+01 0.1000000000D+01
There are 14 symmetry adapted cartesian basis functions of AG symmetry.
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
There are 4 symmetry adapted cartesian basis functions of B2G symmetry.
There are 4 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 5 symmetry adapted cartesian basis functions of B2U symmetry.
There are 5 symmetry adapted cartesian basis functions of B3U symmetry.
There are 12 symmetry adapted basis functions of AG symmetry.
There are 2 symmetry adapted basis functions of B1G symmetry.
There are 4 symmetry adapted basis functions of B2G symmetry.
There are 4 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 9 symmetry adapted basis functions of B1U symmetry.
There are 5 symmetry adapted basis functions of B2U symmetry.
There are 5 symmetry adapted basis functions of B3U symmetry.
42 basis functions, 99 primitive gaussians, 45 cartesian basis functions
11 alpha electrons 11 beta electrons
nuclear repulsion energy 58.2473807728 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/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.
One-electron integral symmetry used in STVInt
NBasis= 42 RedAO= T EigKep= 2.92D-02 NBF= 12 2 4 4 1 9 5 5
NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 4 4 1 9 5 5
Leave Link 302 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.52D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -187.661852569374
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
(PIU) (PIG) (PIG)
Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)
(SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG)
(PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG)
(PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1285294.
IVT= 25427 IEndB= 25427 NGot= 33554432 MDV= 33412438
LenX= 33412438 LenY= 33409972
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= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -187.578897116791
DIIS: error= 4.93D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -187.578897116791 IErMin= 1 ErrMin= 4.93D-02
ErrMax= 4.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-01 BMatP= 1.40D-01
IDIUse=3 WtCom= 5.07D-01 WtEn= 4.93D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.711 Goal= None Shift= 0.000
GapD= 0.711 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=5.88D-03 MaxDP=7.46D-02 OVMax= 7.22D-02
Cycle 2 Pass 1 IDiag 1:
E= -187.628256918709 Delta-E= -0.049359801918 Rises=F Damp=F
DIIS: error= 2.54D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -187.628256918709 IErMin= 2 ErrMin= 2.54D-02
ErrMax= 2.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-02 BMatP= 1.40D-01
IDIUse=3 WtCom= 7.46D-01 WtEn= 2.54D-01
Coeff-Com: 0.281D+00 0.719D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.210D+00 0.790D+00
Gap= 0.762 Goal= None Shift= 0.000
RMSDP=2.90D-03 MaxDP=3.14D-02 DE=-4.94D-02 OVMax= 5.38D-02
Cycle 3 Pass 1 IDiag 1:
E= -187.647564660944 Delta-E= -0.019307742235 Rises=F Damp=F
DIIS: error= 9.43D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -187.647564660944 IErMin= 3 ErrMin= 9.43D-03
ErrMax= 9.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-03 BMatP= 3.11D-02
IDIUse=3 WtCom= 9.06D-01 WtEn= 9.43D-02
Coeff-Com: -0.364D-01 0.243D+00 0.793D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.329D-01 0.220D+00 0.813D+00
Gap= 0.749 Goal= None Shift= 0.000
RMSDP=8.57D-04 MaxDP=1.19D-02 DE=-1.93D-02 OVMax= 1.11D-02
Cycle 4 Pass 1 IDiag 1:
E= -187.650507028115 Delta-E= -0.002942367170 Rises=F Damp=F
DIIS: error= 1.32D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -187.650507028115 IErMin= 4 ErrMin= 1.32D-03
ErrMax= 1.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 4.56D-03
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02
Coeff-Com: -0.401D-02-0.119D-01 0.233D-01 0.993D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.395D-02-0.118D-01 0.230D-01 0.993D+00
Gap= 0.751 Goal= None Shift= 0.000
RMSDP=1.23D-04 MaxDP=1.79D-03 DE=-2.94D-03 OVMax= 2.71D-03
Cycle 5 Pass 1 IDiag 1:
E= -187.650548587593 Delta-E= -0.000041559479 Rises=F Damp=F
DIIS: error= 4.24D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -187.650548587593 IErMin= 5 ErrMin= 4.24D-04
ErrMax= 4.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-06 BMatP= 2.64D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.24D-03
Coeff-Com: 0.301D-02-0.167D-01-0.806D-01-0.768D-01 0.117D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.300D-02-0.166D-01-0.803D-01-0.764D-01 0.117D+01
Gap= 0.751 Goal= None Shift= 0.000
RMSDP=5.90D-05 MaxDP=8.85D-04 DE=-4.16D-05 OVMax= 8.71D-04
Cycle 6 Pass 1 IDiag 1:
E= -187.650553824990 Delta-E= -0.000005237397 Rises=F Damp=F
DIIS: error= 5.35D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -187.650553824990 IErMin= 6 ErrMin= 5.35D-05
ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-08 BMatP= 4.11D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.852D-03 0.647D-02 0.269D-01-0.458D-02-0.426D+00 0.140D+01
Coeff: -0.852D-03 0.647D-02 0.269D-01-0.458D-02-0.426D+00 0.140D+01
Gap= 0.751 Goal= None Shift= 0.000
RMSDP=1.16D-05 MaxDP=1.35D-04 DE=-5.24D-06 OVMax= 2.16D-04
Cycle 7 Pass 1 IDiag 1:
E= -187.650554010062 Delta-E= -0.000000185072 Rises=F Damp=F
DIIS: error= 7.75D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -187.650554010062 IErMin= 7 ErrMin= 7.75D-06
ErrMax= 7.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 8.71D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.145D-03-0.117D-02-0.486D-02 0.150D-02 0.829D-01-0.341D+00
Coeff-Com: 0.126D+01
Coeff: 0.145D-03-0.117D-02-0.486D-02 0.150D-02 0.829D-01-0.341D+00
Coeff: 0.126D+01
Gap= 0.751 Goal= None Shift= 0.000
RMSDP=1.18D-06 MaxDP=1.48D-05 DE=-1.85D-07 OVMax= 2.06D-05
Cycle 8 Pass 1 IDiag 1:
E= -187.650554011870 Delta-E= -0.000000001808 Rises=F Damp=F
DIIS: error= 6.73D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -187.650554011870 IErMin= 8 ErrMin= 6.73D-07
ErrMax= 6.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-12 BMatP= 1.09D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.181D-04 0.144D-03 0.591D-03-0.327D-03-0.103D-01 0.463D-01
Coeff-Com: -0.236D+00 0.120D+01
Coeff: -0.181D-04 0.144D-03 0.591D-03-0.327D-03-0.103D-01 0.463D-01
Coeff: -0.236D+00 0.120D+01
Gap= 0.751 Goal= None Shift= 0.000
RMSDP=1.10D-07 MaxDP=1.20D-06 DE=-1.81D-09 OVMax= 1.67D-06
Cycle 9 Pass 1 IDiag 1:
E= -187.650554011885 Delta-E= -0.000000000015 Rises=F Damp=F
DIIS: error= 4.83D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -187.650554011885 IErMin= 9 ErrMin= 4.83D-08
ErrMax= 4.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-14 BMatP= 9.66D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.654D-06-0.494D-05-0.209D-04 0.283D-04 0.327D-03-0.142D-02
Coeff-Com: 0.702D-02-0.917D-01 0.109D+01
Coeff: 0.654D-06-0.494D-05-0.209D-04 0.283D-04 0.327D-03-0.142D-02
Coeff: 0.702D-02-0.917D-01 0.109D+01
Gap= 0.751 Goal= None Shift= 0.000
RMSDP=7.14D-09 MaxDP=5.86D-08 DE=-1.52D-11 OVMax= 1.11D-07
SCF Done: E(ROHF) = -187.650554012 A.U. after 9 cycles
NFock= 9 Conv=0.71D-08 -V/T= 2.0016
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.873416547598D+02 PE=-5.595463046136D+02 EE= 1.263067150691D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:50:55 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.52D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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 1.05D-04
Largest core mixing into a valence orbital is 4.83D-05
Largest valence mixing into a core orbital is 1.05D-04
Largest core mixing into a valence orbital is 4.83D-05
Range of M.O.s used for correlation: 4 42
NBasis= 42 NAE= 11 NBE= 11 NFC= 3 NFV= 0
NROrb= 39 NOA= 8 NOB= 8 NVA= 31 NVB= 31
Singles contribution to E2= -0.9581737836D-15
Leave Link 801 at Mon Mar 25 23:50:55 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 8 LenV= 33346265
LASXX= 25766 LTotXX= 25766 LenRXX= 55362
LTotAB= 29596 MaxLAS= 201864 LenRXY= 0
NonZer= 81128 LenScr= 720896 LnRSAI= 201864
LnScr1= 720896 LExtra= 0 Total= 1699018
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 8.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 8 LenV= 33346265
LASXX= 25766 LTotXX= 25766 LenRXX= 44486
LTotAB= 18720 MaxLAS= 201864 LenRXY= 0
NonZer= 70252 LenScr= 720896 LnRSAI= 201864
LnScr1= 720896 LExtra= 0 Total= 1688142
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 8.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2039810921D-01 E2= -0.6773622251D-01
alpha-beta T2 = 0.1016403296D+00 E2= -0.3467309821D+00
beta-beta T2 = 0.2039810921D-01 E2= -0.6773622251D-01
ANorm= 0.1068848234D+01
E2 = -0.4822034272D+00 EUMP2 = -0.18813275743904D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.18765055401D+03 E(PMP2)= -0.18813275744D+03
Leave Link 804 at Mon Mar 25 23:50:55 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 3 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1234350.
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= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
MP4(R+Q)= -0.57673389D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 1.0292366D-01 conv= 1.00D-05.
RLE energy= -0.4742757299
E3= 0.13827551D-01 EROMP3= -0.18811892989D+03
E4(SDQ)= -0.13858796D-01 ROMP4(SDQ)= -0.18813278868D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.47414322 E(Corr)= -188.12469723
NORM(A)= 0.10658918D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 6.2348837D-01 conv= 1.00D-05.
RLE energy= -0.4693893002
DE(Corr)= -0.46009470 E(CORR)= -188.11064871 Delta= 1.40D-02
NORM(A)= 0.10638724D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 3.9328801D-01 conv= 1.00D-05.
RLE energy= -0.4755465769
DE(Corr)= -0.46666600 E(CORR)= -188.11722001 Delta=-6.57D-03
NORM(A)= 0.10663546D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 3.8733665D-01 conv= 1.00D-05.
RLE energy= -0.4802043562
DE(Corr)= -0.46685875 E(CORR)= -188.11741276 Delta=-1.93D-04
NORM(A)= 0.10801381D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 2.7437993D-01 conv= 1.00D-05.
RLE energy= -0.4790551077
DE(Corr)= -0.48737438 E(CORR)= -188.13792839 Delta=-2.05D-02
NORM(A)= 0.10725157D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 4.7252585D-02 conv= 1.00D-05.
RLE energy= -0.4790653783
DE(Corr)= -0.47762485 E(CORR)= -188.12817886 Delta= 9.75D-03
NORM(A)= 0.10734909D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.4981005D-03 conv= 1.00D-05.
RLE energy= -0.4790824632
DE(Corr)= -0.47909175 E(CORR)= -188.12964576 Delta=-1.47D-03
NORM(A)= 0.10735189D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 5.4783461D-04 conv= 1.00D-05.
RLE energy= -0.4790862446
DE(Corr)= -0.47908647 E(CORR)= -188.12964048 Delta= 5.28D-06
NORM(A)= 0.10735204D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.3093562D-04 conv= 1.00D-05.
RLE energy= -0.4790848541
DE(Corr)= -0.47908395 E(CORR)= -188.12963796 Delta= 2.52D-06
NORM(A)= 0.10735208D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 4.5049526D-05 conv= 1.00D-05.
RLE energy= -0.4790848919
DE(Corr)= -0.47908533 E(CORR)= -188.12963935 Delta=-1.38D-06
NORM(A)= 0.10735201D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.0657131D-05 conv= 1.00D-05.
RLE energy= -0.4790848119
DE(Corr)= -0.47908477 E(CORR)= -188.12963878 Delta= 5.65D-07
NORM(A)= 0.10735201D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 3.6320561D-06 conv= 1.00D-05.
RLE energy= -0.4790849061
DE(Corr)= -0.47908490 E(CORR)= -188.12963891 Delta=-1.28D-07
NORM(A)= 0.10735202D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.2629550D-06 conv= 1.00D-05.
RLE energy= -0.4790848975
DE(Corr)= -0.47908488 E(CORR)= -188.12963890 Delta= 1.23D-08
NORM(A)= 0.10735202D+01
CI/CC converged in 13 iterations to DelEn= 1.23D-08 Conv= 1.00D-07 ErrA1= 1.26D-06 Conv= 1.00D-05
Largest amplitude= 6.93D-02
Time for triples= 35.89 seconds.
T4(CCSD)= -0.20382199D-01
T5(CCSD)= 0.23023475D-02
CCSD(T)= -0.18814771875D+03
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:52:57 2019, MaxMem= 33554432 cpu: 44.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
(PIU) (PIG) (PIG)
Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)
(SGG) (PIG) (PIG) (DLTG) (DLTG) (PIU) (PIU) (SGU)
(PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG)
(SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -20.65199 -20.65196 -11.47014 -1.52828 -1.47460
Alpha occ. eigenvalues -- -0.79493 -0.73640 -0.70753 -0.70753 -0.53613
Alpha occ. eigenvalues -- -0.53613
Alpha virt. eigenvalues -- 0.21509 0.21509 0.25089 0.48759 0.60168
Alpha virt. eigenvalues -- 0.60168 0.76843 0.98614 1.04928 1.12425
Alpha virt. eigenvalues -- 1.12425 1.25523 1.25523 1.37566 1.37566
Alpha virt. eigenvalues -- 1.45367 1.57587 1.57587 1.86340 2.32374
Alpha virt. eigenvalues -- 2.87252 2.87252 3.01245 3.01245 3.10905
Alpha virt. eigenvalues -- 3.11720 3.11720 3.75770 3.87118 3.87118
Alpha virt. eigenvalues -- 3.92776
Molecular Orbital Coefficients:
1 2 3 4 5
(SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O
Eigenvalues -- -20.65199 -20.65196 -11.47014 -1.52828 -1.47460
1 1 C 1S 0.00000 0.00021 0.99720 -0.14552 0.00000
2 2S 0.00000 -0.00008 0.01722 0.29608 0.00000
3 3S 0.00000 0.00124 0.00073 0.10002 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ -0.00016 0.00000 0.00000 0.00000 0.32730
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00337 0.00000 0.00000 0.00000 0.01416
10 6D 0 0.00000 -0.00185 0.00311 0.06128 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.70512 0.70512 -0.00054 -0.13442 -0.14499
16 2S 0.01130 0.01140 0.00001 0.27258 0.30778
17 3S -0.00500 -0.00255 -0.00277 0.24318 0.26959
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ -0.00133 -0.00183 0.00001 -0.10252 -0.10496
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00106 0.00088 0.00184 -0.02931 -0.01459
24 6D 0 0.00017 0.00029 0.00009 0.01363 0.01277
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S -0.70512 0.70512 -0.00054 -0.13442 0.14499
30 2S -0.01130 0.01140 0.00001 0.27258 -0.30778
31 3S 0.00500 -0.00255 -0.00277 0.24318 -0.26959
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PZ -0.00133 0.00183 -0.00001 0.10252 -0.10496
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00106 -0.00088 -0.00184 0.02931 -0.01459
38 6D 0 -0.00017 0.00029 0.00009 0.01363 -0.01277
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(SGG)--O (SGU)--O (PIU)--O (PIU)--O (PIG)--O
Eigenvalues -- -0.79493 -0.73640 -0.70753 -0.70753 -0.53613
1 1 C 1S -0.12506 0.00000 0.00000 0.00000 0.00000
2 2S 0.32923 0.00000 0.00000 0.00000 0.00000
3 3S 0.09415 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.36876 0.00000
5 4PY 0.00000 0.00000 0.36876 0.00000 0.00000
6 4PZ 0.00000 -0.38008 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.13894 0.00000
8 5PY 0.00000 0.00000 0.13894 0.00000 0.00000
9 5PZ 0.00000 0.05267 0.00000 0.00000 0.00000
10 6D 0 0.01424 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.10006
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.08482 -0.06266 0.00000 0.00000 0.00000
16 2S -0.19262 0.14707 0.00000 0.00000 0.00000
17 3S -0.29908 0.23080 0.00000 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.35958 0.44736
19 4PY 0.00000 0.00000 0.35958 0.00000 0.00000
20 4PZ -0.32881 0.38268 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.22086 0.32647
22 5PY 0.00000 0.00000 0.22086 0.00000 0.00000
23 5PZ -0.19031 0.20274 0.00000 0.00000 0.00000
24 6D 0 0.01930 -0.02132 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 -0.02786 -0.01532
26 6D-1 0.00000 0.00000 -0.02786 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S 0.08482 0.06266 0.00000 0.00000 0.00000
30 2S -0.19262 -0.14707 0.00000 0.00000 0.00000
31 3S -0.29908 -0.23080 0.00000 0.00000 0.00000
32 4PX 0.00000 0.00000 0.00000 0.35958 -0.44736
33 4PY 0.00000 0.00000 0.35958 0.00000 0.00000
34 4PZ 0.32881 0.38268 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.22086 -0.32647
36 5PY 0.00000 0.00000 0.22086 0.00000 0.00000
37 5PZ 0.19031 0.20274 0.00000 0.00000 0.00000
38 6D 0 0.01930 0.02132 0.00000 0.00000 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.02786 -0.01532
40 6D-1 0.00000 0.00000 0.02786 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V
Eigenvalues -- -0.53613 0.21509 0.21509 0.25089 0.48759
1 1 C 1S 0.00000 0.00000 0.00000 -0.07497 0.00000
2 2S 0.00000 0.00000 0.00000 -0.04514 0.00000
3 3S 0.00000 0.00000 0.00000 2.32602 0.00000
4 4PX 0.00000 0.52658 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.52658 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.02893
7 5PX 0.00000 0.80635 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.80635 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 2.84996
10 6D 0 0.00000 0.00000 0.00000 0.03604 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.10006 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 0.00000 0.00000 0.07670 0.08192
16 2S 0.00000 0.00000 0.00000 -0.11717 -0.02089
17 3S 0.00000 0.00000 0.00000 -0.95397 -1.86345
18 4PX 0.00000 -0.32819 0.00000 0.00000 0.00000
19 4PY 0.44736 0.00000 -0.32819 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.22891 -0.07857
21 5PX 0.00000 -0.46450 0.00000 0.00000 0.00000
22 5PY 0.32647 0.00000 -0.46450 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.56323 0.38841
24 6D 0 0.00000 0.00000 0.00000 -0.03434 -0.02136
25 6D+1 0.00000 -0.01449 0.00000 0.00000 0.00000
26 6D-1 -0.01532 0.00000 -0.01449 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S 0.00000 0.00000 0.00000 0.07670 -0.08192
30 2S 0.00000 0.00000 0.00000 -0.11717 0.02089
31 3S 0.00000 0.00000 0.00000 -0.95397 1.86345
32 4PX 0.00000 -0.32819 0.00000 0.00000 0.00000
33 4PY -0.44736 0.00000 -0.32819 0.00000 0.00000
34 4PZ 0.00000 0.00000 0.00000 -0.22891 -0.07857
35 5PX 0.00000 -0.46450 0.00000 0.00000 0.00000
36 5PY -0.32647 0.00000 -0.46450 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 -0.56323 0.38841
38 6D 0 0.00000 0.00000 0.00000 -0.03434 0.02136
39 6D+1 0.00000 0.01449 0.00000 0.00000 0.00000
40 6D-1 -0.01532 0.00000 0.01449 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(PIU)--V (PIU)--V (SGG)--V (SGU)--V (SGG)--V
Eigenvalues -- 0.60168 0.60168 0.76843 0.98614 1.04928
1 1 C 1S 0.00000 0.00000 0.09613 0.00000 0.06085
2 2S 0.00000 0.00000 -1.12841 0.00000 1.35820
3 3S 0.00000 0.00000 2.13021 0.00000 0.86132
4 4PX -0.96573 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 -0.96573 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 1.11673 0.00000
7 5PX 1.20601 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 1.20601 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 -0.03441 0.00000
10 6D 0 0.00000 0.00000 0.58193 0.00000 0.39516
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 0.00000 -0.01846 0.05519 0.04664
16 2S 0.00000 0.00000 0.10616 -0.12892 -0.15079
17 3S 0.00000 0.00000 -0.88061 -0.47216 -0.75497
18 4PX -0.02973 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.02973 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 -0.33216 -0.09188 -0.32163
21 5PX -0.13320 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.13320 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.39008 1.01856 1.25221
24 6D 0 0.00000 0.00000 -0.09041 0.07475 0.00190
25 6D+1 0.03833 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.03833 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S 0.00000 0.00000 -0.01846 -0.05519 0.04664
30 2S 0.00000 0.00000 0.10616 0.12892 -0.15079
31 3S 0.00000 0.00000 -0.88061 0.47216 -0.75497
32 4PX -0.02973 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 -0.02973 0.00000 0.00000 0.00000
34 4PZ 0.00000 0.00000 0.33216 -0.09188 0.32163
35 5PX -0.13320 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 -0.13320 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 -0.39008 1.01856 -1.25221
38 6D 0 0.00000 0.00000 -0.09041 -0.07475 0.00190
39 6D+1 -0.03833 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.03833 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIG)--V (PIG)--V (DLTG)-- (DLTG)-- (PIU)--V
Eigenvalues -- 1.12425 1.12425 1.25523 1.25523 1.37566
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.05400
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 -0.91690
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 -0.48701 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.48701 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.97533 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.97533 0.00000
15 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
16 2S 0.00000 0.00000 0.00000 0.00000 0.00000
17 3S 0.00000 0.00000 0.00000 0.00000 0.00000
18 4PX -0.55723 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.55723 0.00000 0.00000 -0.68497
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.89557 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.89557 0.00000 0.00000 1.10162
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.01320 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.01320 0.00000 0.00000 0.04677
27 6D+2 0.00000 0.00000 0.07550 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.07550 0.00000
29 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
30 2S 0.00000 0.00000 0.00000 0.00000 0.00000
31 3S 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PX 0.55723 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 0.55723 0.00000 0.00000 -0.68497
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX -0.89557 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 -0.89557 0.00000 0.00000 1.10162
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
39 6D+1 0.01320 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.01320 0.00000 0.00000 -0.04677
41 6D+2 0.00000 0.00000 0.07550 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.07550 0.00000
26 27 28 29 30
(PIU)--V (SGU)--V (PIG)--V (PIG)--V (SGG)--V
Eigenvalues -- 1.37566 1.45367 1.57587 1.57587 1.86340
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01964
2 2S 0.00000 0.00000 0.00000 0.00000 -0.73974
3 3S 0.00000 0.00000 0.00000 0.00000 -2.63049
4 4PX 0.05400 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.70281 0.00000 0.00000 0.00000
7 5PX -0.91690 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.32275 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.81561
11 6D+1 0.00000 0.00000 0.00000 0.99202 0.00000
12 6D-1 0.00000 0.00000 0.99202 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 0.03229 0.00000 0.00000 0.00093
16 2S 0.00000 -0.16452 0.00000 0.00000 -1.05493
17 3S 0.00000 -0.32346 0.00000 0.00000 2.71241
18 4PX -0.68497 0.00000 0.00000 -0.41817 0.00000
19 4PY 0.00000 0.00000 -0.41817 0.00000 0.00000
20 4PZ 0.00000 0.75879 0.00000 0.00000 -0.32705
21 5PX 1.10162 0.00000 0.00000 -0.07538 0.00000
22 5PY 0.00000 0.00000 -0.07538 0.00000 0.00000
23 5PZ 0.00000 -0.45317 0.00000 0.00000 -0.85540
24 6D 0 0.00000 0.05790 0.00000 0.00000 -0.05809
25 6D+1 0.04677 0.00000 0.00000 -0.11089 0.00000
26 6D-1 0.00000 0.00000 -0.11089 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S 0.00000 -0.03229 0.00000 0.00000 0.00093
30 2S 0.00000 0.16452 0.00000 0.00000 -1.05493
31 3S 0.00000 0.32346 0.00000 0.00000 2.71241
32 4PX -0.68497 0.00000 0.00000 0.41817 0.00000
33 4PY 0.00000 0.00000 0.41817 0.00000 0.00000
34 4PZ 0.00000 0.75879 0.00000 0.00000 0.32705
35 5PX 1.10162 0.00000 0.00000 0.07538 0.00000
36 5PY 0.00000 0.00000 0.07538 0.00000 0.00000
37 5PZ 0.00000 -0.45317 0.00000 0.00000 0.85540
38 6D 0 0.00000 -0.05790 0.00000 0.00000 -0.05809
39 6D+1 -0.04677 0.00000 0.00000 -0.11089 0.00000
40 6D-1 0.00000 0.00000 -0.11089 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(SGU)--V (DLTU)-- (DLTU)-- (DLTG)-- (DLTG)--
Eigenvalues -- 2.32374 2.87252 2.87252 3.01245 3.01245
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ -0.35579 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ -2.66331 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 -0.28620 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.28620
15 2 O 1S -0.01742 0.00000 0.00000 0.00000 0.00000
16 2S -1.52758 0.00000 0.00000 0.00000 0.00000
17 3S 3.45140 0.00000 0.00000 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ -0.01817 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ -0.60471 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.12035 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.70711 0.00000 0.71476 0.00000
28 6D-2 0.00000 0.00000 0.70711 0.00000 0.71476
29 3 O 1S 0.01742 0.00000 0.00000 0.00000 0.00000
30 2S 1.52758 0.00000 0.00000 0.00000 0.00000
31 3S -3.45140 0.00000 0.00000 0.00000 0.00000
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PZ -0.01817 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.60471 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.12035 0.00000 0.00000 0.00000 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.00000 -0.70711 0.00000 0.71476 0.00000
42 6D-2 0.00000 0.00000 -0.70711 0.00000 0.71476
36 37 38 39 40
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
Eigenvalues -- 3.10905 3.11720 3.11720 3.75770 3.87118
1 1 C 1S -0.13631 0.00000 0.00000 -0.02605 0.00000
2 2S 0.01173 0.00000 0.00000 -1.64749 0.00000
3 3S 0.56507 0.00000 0.00000 -1.54625 0.00000
4 4PX 0.00000 0.00000 0.34945 0.00000 0.00000
5 4PY 0.00000 0.34945 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.19437 0.00000 0.00000
8 5PY 0.00000 0.19437 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 1.66153 0.00000 0.00000 -1.01101 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 1.03331
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S -0.01159 0.00000 0.00000 -0.02460 0.00000
16 2S -1.05238 0.00000 0.00000 -0.17730 0.00000
17 3S 0.07492 0.00000 0.00000 1.70753 0.00000
18 4PX 0.00000 0.00000 0.08689 0.00000 0.00000
19 4PY 0.00000 0.08689 0.00000 0.00000 -0.11774
20 4PZ 0.74978 0.00000 0.00000 -0.33098 0.00000
21 5PX 0.00000 0.00000 -0.24386 0.00000 0.00000
22 5PY 0.00000 -0.24386 0.00000 0.00000 -0.36045
23 5PZ -0.25294 0.00000 0.00000 -0.91376 0.00000
24 6D 0 0.01084 0.00000 0.00000 0.90128 0.00000
25 6D+1 0.00000 0.00000 0.73661 0.00000 0.00000
26 6D-1 0.00000 0.73661 0.00000 0.00000 0.86610
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S -0.01159 0.00000 0.00000 -0.02460 0.00000
30 2S -1.05238 0.00000 0.00000 -0.17730 0.00000
31 3S 0.07492 0.00000 0.00000 1.70753 0.00000
32 4PX 0.00000 0.00000 0.08689 0.00000 0.00000
33 4PY 0.00000 0.08689 0.00000 0.00000 0.11774
34 4PZ -0.74978 0.00000 0.00000 0.33098 0.00000
35 5PX 0.00000 0.00000 -0.24386 0.00000 0.00000
36 5PY 0.00000 -0.24386 0.00000 0.00000 0.36045
37 5PZ 0.25294 0.00000 0.00000 0.91376 0.00000
38 6D 0 0.01084 0.00000 0.00000 0.90128 0.00000
39 6D+1 0.00000 0.00000 -0.73661 0.00000 0.00000
40 6D-1 0.00000 -0.73661 0.00000 0.00000 0.86610
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42
(PIG)--V (SGU)--V
Eigenvalues -- 3.87118 3.92776
1 1 C 1S 0.00000 0.00000
2 2S 0.00000 0.00000
3 3S 0.00000 0.00000
4 4PX 0.00000 0.00000
5 4PY 0.00000 0.00000
6 4PZ 0.00000 -1.30991
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000
9 5PZ 0.00000 -0.61750
10 6D 0 0.00000 0.00000
11 6D+1 1.03331 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000
14 6D-2 0.00000 0.00000
15 2 O 1S 0.00000 -0.03656
16 2S 0.00000 -0.40581
17 3S 0.00000 1.41482
18 4PX -0.11774 0.00000
19 4PY 0.00000 0.00000
20 4PZ 0.00000 -0.12869
21 5PX -0.36045 0.00000
22 5PY 0.00000 0.00000
23 5PZ 0.00000 -0.70201
24 6D 0 0.00000 0.83967
25 6D+1 0.86610 0.00000
26 6D-1 0.00000 0.00000
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000
29 3 O 1S 0.00000 0.03656
30 2S 0.00000 0.40581
31 3S 0.00000 -1.41482
32 4PX 0.11774 0.00000
33 4PY 0.00000 0.00000
34 4PZ 0.00000 -0.12869
35 5PX 0.36045 0.00000
36 5PY 0.00000 0.00000
37 5PZ 0.00000 -0.70201
38 6D 0 0.00000 -0.83967
39 6D+1 0.86610 0.00000
40 6D-1 0.00000 0.00000
41 6D+2 0.00000 0.00000
42 6D-2 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03123
2 2S -0.06709 0.19635
3 3S -0.02560 0.06062 0.01887
4 4PX 0.00000 0.00000 0.00000 0.13599
5 4PY 0.00000 0.00000 0.00000 0.00000 0.13599
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.05124 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.05124
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00759 0.02289 0.00747 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00856 -0.01193 -0.00458 0.00000 0.00000
16 2S -0.01556 0.01729 0.00914 0.00000 0.00000
17 3S -0.00074 -0.02651 -0.00384 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.13260 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.13260
20 4PZ 0.05605 -0.13861 -0.04121 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.08144 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.08144
23 5PZ 0.02990 -0.07130 -0.02085 0.00000 0.00000
24 6D 0 -0.00430 0.01039 0.00318 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 -0.01027 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01027
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S 0.00856 -0.01193 -0.00458 0.00000 0.00000
30 2S -0.01556 0.01729 0.00914 0.00000 0.00000
31 3S -0.00074 -0.02651 -0.00384 0.00000 0.00000
32 4PX 0.00000 0.00000 0.00000 0.13260 0.00000
33 4PY 0.00000 0.00000 0.00000 0.00000 0.13260
34 4PZ -0.05605 0.13861 0.04121 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.08144 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.08144
37 5PZ -0.02990 0.07130 0.02085 0.00000 0.00000
38 6D 0 -0.00430 0.01039 0.00318 0.00000 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.01027 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.01027
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.25158
7 5PX 0.00000 0.01930
8 5PY 0.00000 0.00000 0.01930
9 5PZ -0.01538 0.00000 0.00000 0.00299
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00397
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S -0.02375 0.00000 0.00000 -0.00298 -0.00834
16 2S 0.04484 0.00000 0.00000 0.01214 0.01394
17 3S 0.00051 0.00000 0.00000 0.01596 0.01064
18 4PX 0.00000 0.04996 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.04996 0.00000 0.00000
20 4PZ -0.17980 0.00000 0.00000 0.01867 -0.01096
21 5PX 0.00000 0.03069 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.03069 0.00000 0.00000
23 5PZ -0.08183 0.00000 0.00000 0.01048 -0.00450
24 6D 0 0.01228 0.00000 0.00000 -0.00094 0.00111
25 6D+1 0.00000 -0.00387 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.00387 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S 0.02375 0.00000 0.00000 0.00298 -0.00834
30 2S -0.04484 0.00000 0.00000 -0.01214 0.01394
31 3S -0.00051 0.00000 0.00000 -0.01596 0.01064
32 4PX 0.00000 0.04996 0.00000 0.00000 0.00000
33 4PY 0.00000 0.00000 0.04996 0.00000 0.00000
34 4PZ -0.17980 0.00000 0.00000 0.01867 0.01096
35 5PX 0.00000 0.03069 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.03069 0.00000 0.00000
37 5PZ -0.08183 0.00000 0.00000 0.01048 0.00450
38 6D 0 -0.01228 0.00000 0.00000 0.00094 0.00111
39 6D+1 0.00000 0.00387 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00387 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.01001
12 6D-1 0.00000 0.01001
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.04460
16 2S 0.00000 0.00000 0.00000 0.00000 -0.09082
17 3S 0.00000 0.00000 0.00000 0.00000 -0.11693
18 4PX 0.04476 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.04476 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02510
21 5PX 0.03267 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.03267 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02143
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00039
25 6D+1 -0.00153 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00153 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00032
30 2S 0.00000 0.00000 0.00000 0.00000 0.00093
31 3S 0.00000 0.00000 0.00000 0.00000 -0.00278
32 4PX -0.04476 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 -0.04476 0.00000 0.00000 0.00000
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00571
35 5PX -0.03267 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 -0.03267 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00175
38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00041
39 6D+1 -0.00153 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.00153 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.22802
17 3S 0.24073 0.27457
18 4PX 0.00000 0.00000 0.32943
19 4PY 0.00000 0.00000 0.00000 0.32943
20 4PZ 0.05933 0.13345 0.00000 0.00000 0.27610
21 5PX 0.00000 0.00000 0.22546 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.22546 0.00000
23 5PZ 0.05402 0.09264 0.00000 0.00000 0.14469
24 6D 0 0.00080 -0.00394 0.00000 0.00000 -0.01725
25 6D+1 0.00000 0.00000 -0.01687 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.01687 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S 0.00093 -0.00278 0.00000 0.00000 -0.00571
30 2S -0.00495 0.00701 0.00000 0.00000 0.01141
31 3S 0.00701 0.02263 0.00000 0.00000 0.01338
32 4PX 0.00000 0.00000 -0.07083 0.00000 0.00000
33 4PY 0.00000 0.00000 0.00000 -0.07083 0.00000
34 4PZ -0.01141 -0.01338 0.00000 0.00000 0.03883
35 5PX 0.00000 0.00000 -0.06663 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 -0.06663 0.00000
37 5PZ -0.00334 -0.00693 0.00000 0.00000 0.01353
38 6D 0 -0.00080 -0.00098 0.00000 0.00000 0.00176
39 6D+1 0.00000 0.00000 0.00317 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00317 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.15536
22 5PY 0.00000 0.15536
23 5PZ 0.00000 0.00000 0.07840
24 6D 0 0.00000 0.00000 -0.00858 0.00118
25 6D+1 -0.01115 0.00000 0.00000 0.00000 0.00101
26 6D-1 0.00000 -0.01115 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S 0.00000 0.00000 -0.00175 0.00041 0.00000
30 2S 0.00000 0.00000 0.00334 -0.00080 0.00000
31 3S 0.00000 0.00000 0.00693 -0.00098 0.00000
32 4PX -0.06663 0.00000 0.00000 0.00000 -0.00317
33 4PY 0.00000 -0.06663 0.00000 0.00000 0.00000
34 4PZ 0.00000 0.00000 0.01353 -0.00176 0.00000
35 5PX -0.05780 0.00000 0.00000 0.00000 -0.00115
36 5PY 0.00000 -0.05780 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00423 -0.00044 0.00000
38 6D 0 0.00000 0.00000 0.00044 -0.00006 0.00000
39 6D+1 0.00115 0.00000 0.00000 0.00000 -0.00054
40 6D-1 0.00000 0.00115 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6D-1 0.00101
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
29 3 O 1S 0.00000 0.00000 0.00000 1.04460
30 2S 0.00000 0.00000 0.00000 -0.09082 0.22802
31 3S 0.00000 0.00000 0.00000 -0.11693 0.24073
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.00317 0.00000 0.00000 0.00000 0.00000
34 4PZ 0.00000 0.00000 0.00000 0.02510 -0.05933
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.00115 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.02143 -0.05402
38 6D 0 0.00000 0.00000 0.00000 -0.00039 0.00080
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00054 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 3S 0.27457
32 4PX 0.00000 0.32943
33 4PY 0.00000 0.00000 0.32943
34 4PZ -0.13345 0.00000 0.00000 0.27610
35 5PX 0.00000 0.22546 0.00000 0.00000 0.15536
36 5PY 0.00000 0.00000 0.22546 0.00000 0.00000
37 5PZ -0.09264 0.00000 0.00000 0.14469 0.00000
38 6D 0 -0.00394 0.00000 0.00000 0.01725 0.00000
39 6D+1 0.00000 0.01687 0.00000 0.00000 0.01115
40 6D-1 0.00000 0.00000 0.01687 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 5PY 0.15536
37 5PZ 0.00000 0.07840
38 6D 0 0.00000 0.00858 0.00118
39 6D+1 0.00000 0.00000 0.00000 0.00101
40 6D-1 0.01115 0.00000 0.00000 0.00000 0.00101
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42
41 6D+2 0.00000
42 6D-2 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03123
2 2S -0.06709 0.19635
3 3S -0.02560 0.06062 0.01887
4 4PX 0.00000 0.00000 0.00000 0.13599
5 4PY 0.00000 0.00000 0.00000 0.00000 0.13599
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.05124 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.05124
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00759 0.02289 0.00747 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00856 -0.01193 -0.00458 0.00000 0.00000
16 2S -0.01556 0.01729 0.00914 0.00000 0.00000
17 3S -0.00074 -0.02651 -0.00384 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.13260 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.13260
20 4PZ 0.05605 -0.13861 -0.04121 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.08144 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.08144
23 5PZ 0.02990 -0.07130 -0.02085 0.00000 0.00000
24 6D 0 -0.00430 0.01039 0.00318 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 -0.01027 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01027
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S 0.00856 -0.01193 -0.00458 0.00000 0.00000
30 2S -0.01556 0.01729 0.00914 0.00000 0.00000
31 3S -0.00074 -0.02651 -0.00384 0.00000 0.00000
32 4PX 0.00000 0.00000 0.00000 0.13260 0.00000
33 4PY 0.00000 0.00000 0.00000 0.00000 0.13260
34 4PZ -0.05605 0.13861 0.04121 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.08144 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.08144
37 5PZ -0.02990 0.07130 0.02085 0.00000 0.00000
38 6D 0 -0.00430 0.01039 0.00318 0.00000 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.01027 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.01027
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.25158
7 5PX 0.00000 0.01930
8 5PY 0.00000 0.00000 0.01930
9 5PZ -0.01538 0.00000 0.00000 0.00299
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00397
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S -0.02375 0.00000 0.00000 -0.00298 -0.00834
16 2S 0.04484 0.00000 0.00000 0.01214 0.01394
17 3S 0.00051 0.00000 0.00000 0.01596 0.01064
18 4PX 0.00000 0.04996 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.04996 0.00000 0.00000
20 4PZ -0.17980 0.00000 0.00000 0.01867 -0.01096
21 5PX 0.00000 0.03069 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.03069 0.00000 0.00000
23 5PZ -0.08183 0.00000 0.00000 0.01048 -0.00450
24 6D 0 0.01228 0.00000 0.00000 -0.00094 0.00111
25 6D+1 0.00000 -0.00387 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.00387 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S 0.02375 0.00000 0.00000 0.00298 -0.00834
30 2S -0.04484 0.00000 0.00000 -0.01214 0.01394
31 3S -0.00051 0.00000 0.00000 -0.01596 0.01064
32 4PX 0.00000 0.04996 0.00000 0.00000 0.00000
33 4PY 0.00000 0.00000 0.04996 0.00000 0.00000
34 4PZ -0.17980 0.00000 0.00000 0.01867 0.01096
35 5PX 0.00000 0.03069 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.03069 0.00000 0.00000
37 5PZ -0.08183 0.00000 0.00000 0.01048 0.00450
38 6D 0 -0.01228 0.00000 0.00000 0.00094 0.00111
39 6D+1 0.00000 0.00387 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00387 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.01001
12 6D-1 0.00000 0.01001
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.04460
16 2S 0.00000 0.00000 0.00000 0.00000 -0.09082
17 3S 0.00000 0.00000 0.00000 0.00000 -0.11693
18 4PX 0.04476 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.04476 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02510
21 5PX 0.03267 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.03267 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02143
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00039
25 6D+1 -0.00153 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00153 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00032
30 2S 0.00000 0.00000 0.00000 0.00000 0.00093
31 3S 0.00000 0.00000 0.00000 0.00000 -0.00278
32 4PX -0.04476 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 -0.04476 0.00000 0.00000 0.00000
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00571
35 5PX -0.03267 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 -0.03267 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00175
38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00041
39 6D+1 -0.00153 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.00153 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.22802
17 3S 0.24073 0.27457
18 4PX 0.00000 0.00000 0.32943
19 4PY 0.00000 0.00000 0.00000 0.32943
20 4PZ 0.05933 0.13345 0.00000 0.00000 0.27610
21 5PX 0.00000 0.00000 0.22546 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.22546 0.00000
23 5PZ 0.05402 0.09264 0.00000 0.00000 0.14469
24 6D 0 0.00080 -0.00394 0.00000 0.00000 -0.01725
25 6D+1 0.00000 0.00000 -0.01687 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.01687 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S 0.00093 -0.00278 0.00000 0.00000 -0.00571
30 2S -0.00495 0.00701 0.00000 0.00000 0.01141
31 3S 0.00701 0.02263 0.00000 0.00000 0.01338
32 4PX 0.00000 0.00000 -0.07083 0.00000 0.00000
33 4PY 0.00000 0.00000 0.00000 -0.07083 0.00000
34 4PZ -0.01141 -0.01338 0.00000 0.00000 0.03883
35 5PX 0.00000 0.00000 -0.06663 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 -0.06663 0.00000
37 5PZ -0.00334 -0.00693 0.00000 0.00000 0.01353
38 6D 0 -0.00080 -0.00098 0.00000 0.00000 0.00176
39 6D+1 0.00000 0.00000 0.00317 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00317 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.15536
22 5PY 0.00000 0.15536
23 5PZ 0.00000 0.00000 0.07840
24 6D 0 0.00000 0.00000 -0.00858 0.00118
25 6D+1 -0.01115 0.00000 0.00000 0.00000 0.00101
26 6D-1 0.00000 -0.01115 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S 0.00000 0.00000 -0.00175 0.00041 0.00000
30 2S 0.00000 0.00000 0.00334 -0.00080 0.00000
31 3S 0.00000 0.00000 0.00693 -0.00098 0.00000
32 4PX -0.06663 0.00000 0.00000 0.00000 -0.00317
33 4PY 0.00000 -0.06663 0.00000 0.00000 0.00000
34 4PZ 0.00000 0.00000 0.01353 -0.00176 0.00000
35 5PX -0.05780 0.00000 0.00000 0.00000 -0.00115
36 5PY 0.00000 -0.05780 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00423 -0.00044 0.00000
38 6D 0 0.00000 0.00000 0.00044 -0.00006 0.00000
39 6D+1 0.00115 0.00000 0.00000 0.00000 -0.00054
40 6D-1 0.00000 0.00115 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6D-1 0.00101
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
29 3 O 1S 0.00000 0.00000 0.00000 1.04460
30 2S 0.00000 0.00000 0.00000 -0.09082 0.22802
31 3S 0.00000 0.00000 0.00000 -0.11693 0.24073
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.00317 0.00000 0.00000 0.00000 0.00000
34 4PZ 0.00000 0.00000 0.00000 0.02510 -0.05933
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.00115 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.02143 -0.05402
38 6D 0 0.00000 0.00000 0.00000 -0.00039 0.00080
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00054 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 3S 0.27457
32 4PX 0.00000 0.32943
33 4PY 0.00000 0.00000 0.32943
34 4PZ -0.13345 0.00000 0.00000 0.27610
35 5PX 0.00000 0.22546 0.00000 0.00000 0.15536
36 5PY 0.00000 0.00000 0.22546 0.00000 0.00000
37 5PZ -0.09264 0.00000 0.00000 0.14469 0.00000
38 6D 0 -0.00394 0.00000 0.00000 0.01725 0.00000
39 6D+1 0.00000 0.01687 0.00000 0.00000 0.01115
40 6D-1 0.00000 0.00000 0.01687 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 5PY 0.15536
37 5PZ 0.00000 0.07840
38 6D 0 0.00000 0.00858 0.00118
39 6D+1 0.00000 0.00000 0.00000 0.00101
40 6D-1 0.01115 0.00000 0.00000 0.00000 0.00101
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42
41 6D+2 0.00000
42 6D-2 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06247
2 2S -0.02766 0.39270
3 3S -0.00919 0.09705 0.03774
4 4PX 0.00000 0.00000 0.00000 0.27197
5 4PY 0.00000 0.00000 0.00000 0.00000 0.27197
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.05439 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.05439
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 -0.00066 -0.00050 0.00000 0.00000
16 2S -0.00036 0.00686 0.00555 0.00000 0.00000
17 3S -0.00011 -0.02070 -0.00430 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.02769 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.02769
20 4PZ -0.00287 0.06122 0.01153 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.04995 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.04995
23 5PZ -0.00967 0.08469 0.02050 0.00000 0.00000
24 6D 0 -0.00045 0.00397 0.00031 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00373 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00373
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S 0.00000 -0.00066 -0.00050 0.00000 0.00000
30 2S -0.00036 0.00686 0.00555 0.00000 0.00000
31 3S -0.00011 -0.02070 -0.00430 0.00000 0.00000
32 4PX 0.00000 0.00000 0.00000 0.02769 0.00000
33 4PY 0.00000 0.00000 0.00000 0.00000 0.02769
34 4PZ -0.00287 0.06122 0.01153 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.04995 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.04995
37 5PZ -0.00967 0.08469 0.02050 0.00000 0.00000
38 6D 0 -0.00045 0.00397 0.00031 0.00000 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00373 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00373
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.50316
7 5PX 0.00000 0.03861
8 5PY 0.00000 0.00000 0.03861
9 5PZ -0.01633 0.00000 0.00000 0.00597
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00794
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S -0.00257 0.00000 0.00000 -0.00055 -0.00205
16 2S 0.02740 0.00000 0.00000 0.01092 0.01214
17 3S 0.00037 0.00000 0.00000 0.02046 0.00599
18 4PX 0.00000 0.01562 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.01562 0.00000 0.00000
20 4PZ 0.10554 0.00000 0.00000 -0.00171 0.00574
21 5PX 0.00000 0.03430 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.03430 0.00000 0.00000
23 5PZ 0.04176 0.00000 0.00000 0.00065 -0.00046
24 6D 0 0.00539 0.00000 0.00000 0.00007 0.00015
25 6D+1 0.00000 0.00070 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00070 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S -0.00257 0.00000 0.00000 -0.00055 -0.00205
30 2S 0.02740 0.00000 0.00000 0.01092 0.01214
31 3S 0.00037 0.00000 0.00000 0.02046 0.00599
32 4PX 0.00000 0.01562 0.00000 0.00000 0.00000
33 4PY 0.00000 0.00000 0.01562 0.00000 0.00000
34 4PZ 0.10554 0.00000 0.00000 -0.00171 0.00574
35 5PX 0.00000 0.03430 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.03430 0.00000 0.00000
37 5PZ 0.04176 0.00000 0.00000 0.00065 -0.00046
38 6D 0 0.00539 0.00000 0.00000 0.00007 0.00015
39 6D+1 0.00000 0.00070 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00070 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.02002
12 6D-1 0.00000 0.02002
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 0.00000 0.00000 0.00000 2.08920
16 2S 0.00000 0.00000 0.00000 0.00000 -0.04090
17 3S 0.00000 0.00000 0.00000 0.00000 -0.04299
18 4PX 0.02495 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.02495 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.02529 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.02529 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00102 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00102 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
30 2S 0.00000 0.00000 0.00000 0.00000 0.00000
31 3S 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PX 0.02495 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 0.02495 0.00000 0.00000 0.00000
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.02529 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.02529 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00002
38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
39 6D+1 0.00102 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00102 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.45604
17 3S 0.38142 0.54914
18 4PX 0.00000 0.00000 0.65886
19 4PY 0.00000 0.00000 0.00000 0.65886
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.55219
21 5PX 0.00000 0.00000 0.22604 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.22604 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.14506
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
30 2S 0.00000 0.00013 0.00000 0.00000 0.00000
31 3S 0.00013 0.00244 0.00000 0.00000 -0.00035
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PZ 0.00000 -0.00035 0.00000 0.00000 -0.00003
35 5PX 0.00000 0.00000 -0.00093 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 -0.00093 0.00000
37 5PZ -0.00029 -0.00207 0.00000 0.00000 -0.00142
38 6D 0 0.00000 -0.00003 0.00000 0.00000 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.31072
22 5PY 0.00000 0.31072
23 5PZ 0.00000 0.00000 0.15680
24 6D 0 0.00000 0.00000 0.00000 0.00235
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00202
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 O 1S 0.00000 0.00000 0.00002 0.00000 0.00000
30 2S 0.00000 0.00000 -0.00029 0.00000 0.00000
31 3S 0.00000 0.00000 -0.00207 -0.00003 0.00000
32 4PX -0.00093 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 -0.00093 0.00000 0.00000 0.00000
34 4PZ 0.00000 0.00000 -0.00142 0.00000 0.00000
35 5PX -0.00810 0.00000 0.00000 0.00000 0.00003
36 5PY 0.00000 -0.00810 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 -0.00256 -0.00004 0.00000
38 6D 0 0.00000 0.00000 -0.00004 0.00000 0.00000
39 6D+1 0.00003 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00003 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6D-1 0.00202
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
29 3 O 1S 0.00000 0.00000 0.00000 2.08920
30 2S 0.00000 0.00000 0.00000 -0.04090 0.45604
31 3S 0.00000 0.00000 0.00000 -0.04299 0.38142
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00003 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 3S 0.54914
32 4PX 0.00000 0.65886
33 4PY 0.00000 0.00000 0.65886
34 4PZ 0.00000 0.00000 0.00000 0.55219
35 5PX 0.00000 0.22604 0.00000 0.00000 0.31072
36 5PY 0.00000 0.00000 0.22604 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.14506 0.00000
38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 5PY 0.31072
37 5PZ 0.00000 0.15680
38 6D 0 0.00000 0.00000 0.00235
39 6D+1 0.00000 0.00000 0.00000 0.00202
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00202
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42
41 6D+2 0.00000
42 6D-2 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99871 0.99935 0.99935 0.00000
2 2S 0.73283 0.36642 0.36642 0.00000
3 3S 0.19177 0.09589 0.09589 0.00000
4 4PX 0.48910 0.24455 0.24455 0.00000
5 4PY 0.48910 0.24455 0.24455 0.00000
6 4PZ 0.84262 0.42131 0.42131 0.00000
7 5PX 0.19426 0.09713 0.09713 0.00000
8 5PY 0.19426 0.09713 0.09713 0.00000
9 5PZ 0.04933 0.02466 0.02466 0.00000
10 6D 0 0.05096 0.02548 0.02548 0.00000
11 6D+1 0.12255 0.06127 0.06127 0.00000
12 6D-1 0.12255 0.06127 0.06127 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 1.99899 0.99949 0.99949 0.00000
16 2S 0.85890 0.42945 0.42945 0.00000
17 3S 0.88942 0.44471 0.44471 0.00000
18 4PX 0.95223 0.47612 0.47612 0.00000
19 4PY 0.95223 0.47612 0.47612 0.00000
20 4PZ 0.87490 0.43745 0.43745 0.00000
21 5PX 0.63731 0.31865 0.31865 0.00000
22 5PY 0.63731 0.31865 0.31865 0.00000
23 5PZ 0.43297 0.21648 0.21648 0.00000
24 6D 0 0.01172 0.00586 0.00586 0.00000
25 6D+1 0.00750 0.00375 0.00375 0.00000
26 6D-1 0.00750 0.00375 0.00375 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000
29 3 O 1S 1.99899 0.99949 0.99949 0.00000
30 2S 0.85890 0.42945 0.42945 0.00000
31 3S 0.88942 0.44471 0.44471 0.00000
32 4PX 0.95223 0.47612 0.47612 0.00000
33 4PY 0.95223 0.47612 0.47612 0.00000
34 4PZ 0.87490 0.43745 0.43745 0.00000
35 5PX 0.63731 0.31865 0.31865 0.00000
36 5PY 0.63731 0.31865 0.31865 0.00000
37 5PZ 0.43297 0.21648 0.21648 0.00000
38 6D 0 0.01172 0.00586 0.00586 0.00000
39 6D+1 0.00750 0.00375 0.00375 0.00000
40 6D-1 0.00750 0.00375 0.00375 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2 3
1 C 3.976469 0.750786 0.750786
2 O 0.750786 7.538254 -0.028060
3 O 0.750786 -0.028060 7.538254
Atomic-Atomic Spin Densities.
1 2 3
1 C 0.000000 0.000000 0.000000
2 O 0.000000 0.000000 0.000000
3 O 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C 0.521959 0.000000
2 O -0.260980 0.000000
3 O -0.260980 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.521959 0.000000
2 O -0.260980 0.000000
3 O -0.260980 0.000000
Electronic spatial extent (au): <R**2>= 113.6502
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -14.5343 YY= -14.5343 ZZ= -19.8696
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.7784 YY= 1.7784 ZZ= -3.5569
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -10.4576 YYYY= -10.4576 ZZZZ= -101.5999 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.4859 XXZZ= -18.2382 YYZZ= -18.2382
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.824738077283D+01 E-N=-5.595463050431D+02 KE= 1.873416547598D+02
Symmetry AG KE= 1.013635173080D+02
Symmetry B1G KE= 1.403532473456D-33
Symmetry B2G KE= 4.689436232325D+00
Symmetry B3G KE= 4.689436232325D+00
Symmetry AU KE= 1.503675362517D-34
Symmetry B1U KE= 6.926615681851D+01
Symmetry B2U KE= 3.666554084338D+00
Symmetry B3U KE= 3.666554084338D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGU)--O -20.651995 29.201224
2 (SGG)--O -20.651962 29.200947
3 (SGG)--O -11.470138 16.027922
4 (SGG)--O -1.528280 2.757357
5 (SGU)--O -1.474595 2.857750
6 (SGG)--O -0.794933 2.695533
7 (SGU)--O -0.736399 2.574105
8 (PIU)--O -0.707525 1.833277
9 (PIU)--O -0.707525 1.833277
10 (PIG)--O -0.536128 2.344718
11 (PIG)--O -0.536128 2.344718
12 (PIU)--V 0.215089 2.073009
13 (PIU)--V 0.215089 2.073009
14 (SGG)--V 0.250893 1.627431
15 (SGU)--V 0.487595 1.106593
16 (PIU)--V 0.601678 1.828852
17 (PIU)--V 0.601678 1.828852
18 (SGG)--V 0.768430 3.138164
19 (SGU)--V 0.986141 2.656363
20 (SGG)--V 1.049279 2.290491
21 (PIG)--V 1.124254 2.878147
22 (PIG)--V 1.124254 2.878147
23 (DLTG)--V 1.255229 1.925760
24 (DLTG)--V 1.255229 1.925760
25 (PIU)--V 1.375658 3.711929
26 (PIU)--V 1.375658 3.711929
27 (SGU)--V 1.453673 5.438522
28 (PIG)--V 1.575872 3.235605
29 (PIG)--V 1.575872 3.235605
30 (SGG)--V 1.863404 3.814770
31 (SGU)--V 2.323740 4.551204
32 (DLTU)--V 2.872516 4.147645
33 (DLTU)--V 2.872516 4.147645
34 (DLTG)--V 3.012449 4.264037
35 (DLTG)--V 3.012449 4.264037
36 (SGG)--V 3.109046 6.489562
37 (PIU)--V 3.117203 4.582678
38 (PIU)--V 3.117203 4.582678
39 (SGG)--V 3.757700 5.632379
40 (PIG)--V 3.871180 5.212370
41 (PIG)--V 3.871180 5.212370
42 (SGU)--V 3.927756 6.033513
Total kinetic energy from orbitals= 1.873416547598D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
2 O(17) 0.00000 0.00000 0.00000 0.00000
3 O(17) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1O2\LOOS\25-Mar-2019\0\
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.16287946\X,1,1
.,2,90.\O,1,1.16287946,3,90.,2,180.,0\\Version=ES64L-G09RevD.01\State=
1-SGG\HF=-187.650554\MP2=-188.1327574\MP3=-188.1189299\PUHF=-187.65055
4\PMP2-0=-188.1327574\MP4SDQ=-188.1327887\CCSD=-188.1296389\CCSD(T)=-1
88.1477187\RMSD=7.141e-09\PG=D*H [O(C1),C*(O1.O1)]\\@
EDUCATION DOESN'T COST
... IT PAYS!
-- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78
Job cpu time: 0 days 0 hours 0 minutes 45.9 seconds.
File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:52:58 2019.
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