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srDFT_G2/G09/Large_core/Molecules/avdz/CO2.out

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aug
2019-04-05 09:54:06 +02:00
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/42958/Gau-102430.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 102431.
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
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=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 Thu Apr 4 18:32:15 2019, MaxMem= 13421772800 cpu: 2.4
(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 Thu Apr 4 18:32:15 2019, MaxMem= 13421772800 cpu: 1.2
(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 Thu Apr 4 18:32:15 2019, MaxMem= 13421772800 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 6 primitive shells out of 75 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 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.4690000000D-01 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 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 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.4041000000D-01 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.5500000000D+00 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
0.1510000000D+00 0.1000000000D+01
Atom O2 Shell 10 S 7 bf 24 - 24 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 11 S 7 bf 25 - 25 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 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 2.197523704958
0.3023000000D+00 0.1000000000D+01
Atom O2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 2.197523704958
0.7896000000D-01 0.1000000000D+01
Atom O2 Shell 14 P 3 bf 28 - 30 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 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 2.197523704958
0.2753000000D+00 0.1000000000D+01
Atom O2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 2.197523704958
0.6856000000D-01 0.1000000000D+01
Atom O2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 2.197523704958
0.1185000000D+01 0.1000000000D+01
Atom O2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 2.197523704958
0.3320000000D+00 0.1000000000D+01
Atom O3 Shell 19 S 7 bf 47 - 47 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 20 S 7 bf 48 - 48 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 21 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.197523704958
0.3023000000D+00 0.1000000000D+01
Atom O3 Shell 22 S 1 bf 50 - 50 0.000000000000 0.000000000000 -2.197523704958
0.7896000000D-01 0.1000000000D+01
Atom O3 Shell 23 P 3 bf 51 - 53 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 24 P 1 bf 54 - 56 0.000000000000 0.000000000000 -2.197523704958
0.2753000000D+00 0.1000000000D+01
Atom O3 Shell 25 P 1 bf 57 - 59 0.000000000000 0.000000000000 -2.197523704958
0.6856000000D-01 0.1000000000D+01
Atom O3 Shell 26 D 1 bf 60 - 64 0.000000000000 0.000000000000 -2.197523704958
0.1185000000D+01 0.1000000000D+01
Atom O3 Shell 27 D 1 bf 65 - 69 0.000000000000 0.000000000000 -2.197523704958
0.3320000000D+00 0.1000000000D+01
There are 23 symmetry adapted cartesian basis functions of AG symmetry.
There are 4 symmetry adapted cartesian basis functions of B1G symmetry.
There are 7 symmetry adapted cartesian basis functions of B2G symmetry.
There are 7 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 16 symmetry adapted cartesian basis functions of B1U symmetry.
There are 8 symmetry adapted cartesian basis functions of B2U symmetry.
There are 8 symmetry adapted cartesian basis functions of B3U symmetry.
There are 19 symmetry adapted basis functions of AG symmetry.
There are 4 symmetry adapted basis functions of B1G symmetry.
There are 7 symmetry adapted basis functions of B2G symmetry.
There are 7 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 14 symmetry adapted basis functions of B1U symmetry.
There are 8 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
69 basis functions, 129 primitive gaussians, 75 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 Thu Apr 4 18:32:15 2019, MaxMem= 13421772800 cpu: 1.2
(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= 69 RedAO= T EigKep= 2.75D-03 NBF= 19 4 7 7 2 14 8 8
NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 19 4 7 7 2 14 8 8
Leave Link 302 at Thu Apr 4 18:32:16 2019, MaxMem= 13421772800 cpu: 4.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 18:32:16 2019, MaxMem= 13421772800 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 4.04D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 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= -187.673168976661
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) (SGG)
(PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG)
(SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU)
(DLTU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) (PIU)
(PIU) (SGG) (SGU) (DLTG) (DLTG) (PIG) (PIG) (PIU)
(PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTU)
(DLTU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (PIG) (PIG)
(SGG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Thu Apr 4 18:32:16 2019, MaxMem= 13421772800 cpu: 4.1
(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=3823303.
IVT= 38063 IEndB= 38063 NGot= 13421772800 MDV= 13420951703
LenX= 13420951703 LenY= 13420945637
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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -187.592611748308
DIIS: error= 5.05D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -187.592611748308 IErMin= 1 ErrMin= 5.05D-02
ErrMax= 5.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-01 BMatP= 1.42D-01
IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.579 Goal= None Shift= 0.000
GapD= 0.579 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.19D-03 MaxDP=7.29D-02 OVMax= 7.38D-02
Cycle 2 Pass 1 IDiag 1:
E= -187.640501708016 Delta-E= -0.047889959708 Rises=F Damp=F
DIIS: error= 2.02D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -187.640501708016 IErMin= 2 ErrMin= 2.02D-02
ErrMax= 2.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 1.42D-01
IDIUse=3 WtCom= 7.98D-01 WtEn= 2.02D-01
Coeff-Com: 0.272D+00 0.728D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.217D+00 0.783D+00
Gap= 0.613 Goal= None Shift= 0.000
RMSDP=1.83D-03 MaxDP=3.06D-02 DE=-4.79D-02 OVMax= 5.22D-02
Cycle 3 Pass 1 IDiag 1:
E= -187.659424343585 Delta-E= -0.018922635569 Rises=F Damp=F
DIIS: error= 8.97D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -187.659424343585 IErMin= 3 ErrMin= 8.97D-03
ErrMax= 8.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-03 BMatP= 3.04D-02
IDIUse=3 WtCom= 9.10D-01 WtEn= 8.97D-02
Coeff-Com: -0.384D-01 0.242D+00 0.797D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.349D-01 0.220D+00 0.815D+00
Gap= 0.601 Goal= None Shift= 0.000
RMSDP=5.54D-04 MaxDP=1.14D-02 DE=-1.89D-02 OVMax= 1.05D-02
Cycle 4 Pass 1 IDiag 1:
E= -187.662267833096 Delta-E= -0.002843489510 Rises=F Damp=F
DIIS: error= 7.03D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -187.662267833096 IErMin= 4 ErrMin= 7.03D-04
ErrMax= 7.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 4.44D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.03D-03
Coeff-Com: -0.383D-02-0.136D-01 0.111D-01 0.101D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.380D-02-0.135D-01 0.110D-01 0.101D+01
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=7.91D-05 MaxDP=1.69D-03 DE=-2.84D-03 OVMax= 2.63D-03
Cycle 5 Pass 1 IDiag 1:
E= -187.662307290013 Delta-E= -0.000039456918 Rises=F Damp=F
DIIS: error= 3.50D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -187.662307290013 IErMin= 5 ErrMin= 3.50D-04
ErrMax= 3.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 2.43D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.50D-03
Coeff-Com: 0.322D-02-0.176D-01-0.810D-01-0.289D-01 0.112D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.321D-02-0.176D-01-0.807D-01-0.288D-01 0.112D+01
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=3.82D-05 MaxDP=8.85D-04 DE=-3.95D-05 OVMax= 8.07D-04
Cycle 6 Pass 1 IDiag 1:
E= -187.662312151035 Delta-E= -0.000004861022 Rises=F Damp=F
DIIS: error= 4.61D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -187.662312151035 IErMin= 6 ErrMin= 4.61D-05
ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-08 BMatP= 4.07D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.826D-03 0.600D-02 0.247D-01-0.142D-01-0.397D+00 0.138D+01
Coeff: -0.826D-03 0.600D-02 0.247D-01-0.142D-01-0.397D+00 0.138D+01
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=7.68D-06 MaxDP=1.47D-04 DE=-4.86D-06 OVMax= 2.08D-04
Cycle 7 Pass 1 IDiag 1:
E= -187.662312335789 Delta-E= -0.000000184755 Rises=F Damp=F
DIIS: error= 6.59D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -187.662312335789 IErMin= 7 ErrMin= 6.59D-06
ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 8.54D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.141D-03-0.110D-02-0.463D-02 0.298D-02 0.844D-01-0.387D+00
Coeff-Com: 0.131D+01
Coeff: 0.141D-03-0.110D-02-0.463D-02 0.298D-02 0.844D-01-0.387D+00
Coeff: 0.131D+01
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=1.05D-06 MaxDP=1.88D-05 DE=-1.85D-07 OVMax= 2.96D-05
Cycle 8 Pass 1 IDiag 1:
E= -187.662312339146 Delta-E= -0.000000003357 Rises=F Damp=F
DIIS: error= 5.57D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -187.662312339146 IErMin= 8 ErrMin= 5.57D-07
ErrMax= 5.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.69D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.211D-04 0.164D-03 0.676D-03-0.621D-03-0.129D-01 0.662D-01
Coeff-Com: -0.298D+00 0.124D+01
Coeff: -0.211D-04 0.164D-03 0.676D-03-0.621D-03-0.129D-01 0.662D-01
Coeff: -0.298D+00 0.124D+01
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=1.09D-07 MaxDP=1.70D-06 DE=-3.36D-09 OVMax= 2.52D-06
Cycle 9 Pass 1 IDiag 1:
E= -187.662312339181 Delta-E= -0.000000000035 Rises=F Damp=F
DIIS: error= 5.93D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -187.662312339181 IErMin= 9 ErrMin= 5.93D-08
ErrMax= 5.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 1.74D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.326D-05-0.238D-04-0.103D-03 0.105D-03 0.199D-02-0.103D-01
Coeff-Com: 0.491D-01-0.262D+00 0.122D+01
Coeff: 0.326D-05-0.238D-04-0.103D-03 0.105D-03 0.199D-02-0.103D-01
Coeff: 0.491D-01-0.262D+00 0.122D+01
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=1.04D-08 MaxDP=9.03D-08 DE=-3.47D-11 OVMax= 2.20D-07
Cycle 10 Pass 1 IDiag 1:
E= -187.662312339182 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 6.69D-09 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -187.662312339182 IErMin=10 ErrMin= 6.69D-09
ErrMax= 6.69D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-15 BMatP= 1.99D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.119D-06 0.851D-06 0.353D-05-0.525D-05-0.594D-04 0.227D-03
Coeff-Com: -0.626D-03 0.818D-02-0.120D+00 0.111D+01
Coeff: -0.119D-06 0.851D-06 0.353D-05-0.525D-05-0.594D-04 0.227D-03
Coeff: -0.626D-03 0.818D-02-0.120D+00 0.111D+01
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=9.04D-10 MaxDP=1.06D-08 DE=-7.39D-13 OVMax= 1.57D-08
SCF Done: E(ROHF) = -187.662312339 A.U. after 10 cycles
NFock= 10 Conv=0.90D-09 -V/T= 2.0020
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.872930054108D+02 PE=-5.593205056044D+02 EE= 1.261178070816D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 18:32:17 2019, MaxMem= 13421772800 cpu: 13.7
(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= 4.04D-02 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 1.09D-04
Largest core mixing into a valence orbital is 4.49D-05
Largest valence mixing into a core orbital is 1.09D-04
Largest core mixing into a valence orbital is 4.49D-05
Range of M.O.s used for correlation: 4 69
NBasis= 69 NAE= 11 NBE= 11 NFC= 3 NFV= 0
NROrb= 66 NOA= 8 NOB= 8 NVA= 58 NVB= 58
**** Warning!!: The largest alpha MO coefficient is 0.10305265D+02
**** Warning!!: The largest beta MO coefficient is 0.10305265D+02
Singles contribution to E2= -0.5323809545D-16
Leave Link 801 at Thu Apr 4 18:32:17 2019, MaxMem= 13421772800 cpu: 5.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 8 LenV= 13421504898
LASXX= 135578 LTotXX= 135578 LenRXX= 281262
LTotAB= 145684 MaxLAS= 906048 LenRXY= 0
NonZer= 416840 LenScr= 1179648 LnRSAI= 906048
LnScr1= 1966080 LExtra= 0 Total= 4333038
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
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= 13421504898
LASXX= 135578 LTotXX= 135578 LenRXX= 247886
LTotAB= 112308 MaxLAS= 906048 LenRXY= 0
NonZer= 383464 LenScr= 1048576 LnRSAI= 906048
LnScr1= 1966080 LExtra= 0 Total= 4168590
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
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 = 0.2187938078D-01 E2= -0.7081411019D-01
alpha-beta T2 = 0.1085589404D+00 E2= -0.3646068627D+00
beta-beta T2 = 0.2187938078D-01 E2= -0.7081411019D-01
ANorm= 0.1073460620D+01
E2 = -0.5062350831D+00 EUMP2 = -0.18816854742229D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.18766231234D+03 E(PMP2)= -0.18816854742D+03
Leave Link 804 at Thu Apr 4 18:32:17 2019, MaxMem= 13421772800 cpu: 11.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
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=3748581.
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= 2415 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)= -0.43297195D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 1.1818802D-01 conv= 1.00D-05.
RLE energy= -0.4968205144
E3= 0.13922691D-01 EROMP3= -0.18815462473D+03
E4(SDQ)= -0.12891725D-01 ROMP4(SDQ)= -0.18816751646D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.49664211 E(Corr)= -188.15895445
NORM(A)= 0.10699797D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 6.4548189D-01 conv= 1.00D-05.
RLE energy= -0.4920709468
DE(Corr)= -0.48257676 E(CORR)= -188.14488910 Delta= 1.41D-02
NORM(A)= 0.10679882D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 4.1371040D-01 conv= 1.00D-05.
RLE energy= -0.4983146856
DE(Corr)= -0.48910444 E(CORR)= -188.15141678 Delta=-6.53D-03
NORM(A)= 0.10706087D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 3.7537386D-01 conv= 1.00D-05.
RLE energy= -0.5029354014
DE(Corr)= -0.49019189 E(CORR)= -188.15250423 Delta=-1.09D-03
NORM(A)= 0.10831327D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 2.5206106D-01 conv= 1.00D-05.
RLE energy= -0.5018126310
DE(Corr)= -0.50930123 E(CORR)= -188.17161357 Delta=-1.91D-02
NORM(A)= 0.10766512D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 4.2409871D-02 conv= 1.00D-05.
RLE energy= -0.5018328302
DE(Corr)= -0.50056532 E(CORR)= -188.16287766 Delta= 8.74D-03
NORM(A)= 0.10775049D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.6030852D-03 conv= 1.00D-05.
RLE energy= -0.5018551526
DE(Corr)= -0.50186533 E(CORR)= -188.16417767 Delta=-1.30D-03
NORM(A)= 0.10775323D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 5.6289398D-04 conv= 1.00D-05.
RLE energy= -0.5018575349
DE(Corr)= -0.50185766 E(CORR)= -188.16417000 Delta= 7.67D-06
NORM(A)= 0.10775331D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.6664526D-04 conv= 1.00D-05.
RLE energy= -0.5018560581
DE(Corr)= -0.50185513 E(CORR)= -188.16416747 Delta= 2.53D-06
NORM(A)= 0.10775335D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 5.3057373D-05 conv= 1.00D-05.
RLE energy= -0.5018560865
DE(Corr)= -0.50185650 E(CORR)= -188.16416884 Delta=-1.37D-06
NORM(A)= 0.10775331D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.3458265D-05 conv= 1.00D-05.
RLE energy= -0.5018560246
DE(Corr)= -0.50185595 E(CORR)= -188.16416829 Delta= 5.48D-07
NORM(A)= 0.10775331D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 4.4500180D-06 conv= 1.00D-05.
RLE energy= -0.5018560879
DE(Corr)= -0.50185609 E(CORR)= -188.16416843 Delta=-1.34D-07
NORM(A)= 0.10775331D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.6585734D-06 conv= 1.00D-05.
RLE energy= -0.5018560958
DE(Corr)= -0.50185608 E(CORR)= -188.16416842 Delta= 5.49D-09
NORM(A)= 0.10775331D+01
CI/CC converged in 13 iterations to DelEn= 5.49D-09 Conv= 1.00D-07 ErrA1= 1.66D-06 Conv= 1.00D-05
Largest amplitude= 5.32D-02
Time for triples= 10170.17 seconds.
T4(CCSD)= -0.23328025D-01
T5(CCSD)= 0.22661023D-02
CCSD(T)= -0.18818523035D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 18:40:03 2019, MaxMem= 13421772800 cpu: 10750.5
(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 (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG)
(SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG)
(DLTU) (DLTU) (PIG) (PIG) (SGU) (DLTG) (DLTG)
(PIU) (PIU) (SGG) (SGU) (DLTG) (DLTG) (PIG) (PIG)
(PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG)
(DLTU) (DLTU) (PIU) (PIU) (DLTG) (DLTG) (SGG)
(PIG) (PIG) (SGG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -20.66403 -20.66400 -11.47825 -1.53655 -1.48361
Alpha occ. eigenvalues -- -0.80401 -0.74583 -0.71523 -0.71523 -0.54460
Alpha occ. eigenvalues -- -0.54460
Alpha virt. eigenvalues -- 0.05481 0.08594 0.08594 0.09288 0.19917
Alpha virt. eigenvalues -- 0.20450 0.20450 0.21369 0.21369 0.24930
Alpha virt. eigenvalues -- 0.26860 0.29907 0.29907 0.36680 0.40328
Alpha virt. eigenvalues -- 0.40328 0.50027 0.70150 0.70150 0.72438
Alpha virt. eigenvalues -- 0.72438 0.72690 0.78736 0.94748 0.96825
Alpha virt. eigenvalues -- 0.96825 1.08831 1.08831 1.10565 1.16517
Alpha virt. eigenvalues -- 1.16517 1.31302 1.31302 1.32366 1.58531
Alpha virt. eigenvalues -- 1.61854 1.61854 1.77724 1.77724 1.77730
Alpha virt. eigenvalues -- 1.77730 1.91040 2.28610 2.28610 2.61488
Alpha virt. eigenvalues -- 2.75848 2.80962 3.51753 3.51753 3.60908
Alpha virt. eigenvalues -- 3.60908 3.63439 3.63439 3.70786 3.93483
Alpha virt. eigenvalues -- 3.93483 4.06218 4.20509
Molecular Orbital Coefficients:
1 2 3 4 5
(SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O
Eigenvalues -- -20.66403 -20.66400 -11.47825 -1.53655 -1.48361
1 1 C 1S 0.00000 0.00039 0.99792 -0.14566 0.00000
2 2S 0.00000 0.00141 0.02248 0.29327 0.00000
3 3S 0.00000 0.00586 0.00316 0.14244 0.00000
4 4S 0.00000 0.00085 0.00110 0.02363 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00031 0.00000 0.00000 0.00000 0.33918
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00826 0.00000 0.00000 0.00000 -0.03075
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00024 0.00000 0.00000 0.00000 0.00430
14 8D 0 0.00000 -0.00158 0.00307 0.06478 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00169 -0.00214 -0.00700 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.70516 0.70519 -0.00048 -0.13463 -0.14502
25 2S 0.01173 0.01214 0.00056 0.27245 0.30823
26 3S -0.00744 -0.00611 -0.00322 0.24380 0.28349
27 4S -0.00439 -0.00095 -0.00207 -0.02698 0.01422
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ -0.00141 -0.00179 -0.00030 -0.10237 -0.10619
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00238 0.00221 0.00488 -0.02235 -0.00784
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00136 -0.00003 0.00065 0.01288 -0.00426
37 8D 0 0.00015 0.00037 0.00034 0.01316 0.01583
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.00018 -0.00079 -0.00216 -0.00078 -0.01875
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 O 1S -0.70516 0.70519 -0.00048 -0.13463 0.14502
48 2S -0.01173 0.01214 0.00056 0.27245 -0.30823
49 3S 0.00744 -0.00611 -0.00322 0.24380 -0.28349
50 4S 0.00439 -0.00095 -0.00207 -0.02698 -0.01422
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ -0.00141 0.00179 0.00030 0.10237 -0.10619
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00238 -0.00221 -0.00488 0.02235 -0.00784
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00136 0.00003 -0.00065 -0.01288 -0.00426
60 8D 0 -0.00015 0.00037 0.00034 0.01316 -0.01583
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00018 -0.00079 -0.00216 -0.00078 0.01875
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-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 -- -0.80401 -0.74583 -0.71523 -0.71523 -0.54460
1 1 C 1S 0.12801 0.00000 0.00000 0.00000 0.00000
2 2S -0.31175 0.00000 0.00000 0.00000 0.00000
3 3S -0.25930 0.00000 0.00000 0.00000 0.00000
4 4S -0.05090 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.35870 0.00000
6 5PY 0.00000 0.00000 0.35870 0.00000 0.00000
7 5PZ 0.00000 0.39323 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.08837 0.00000
9 6PY 0.00000 0.00000 0.08837 0.00000 0.00000
10 6PZ 0.00000 0.04331 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.01012 0.00000
12 7PY 0.00000 0.00000 0.01012 0.00000 0.00000
13 7PZ 0.00000 0.00935 0.00000 0.00000 0.00000
14 8D 0 -0.03003 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.10001
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S -0.08444 0.06332 0.00000 0.00000 0.00000
25 2S 0.19263 -0.14087 0.00000 0.00000 0.00000
26 3S 0.33217 -0.27212 0.00000 0.00000 0.00000
27 4S 0.08653 -0.08545 0.00000 0.00000 0.00000
28 5PX 0.00000 0.00000 0.00000 0.35873 0.44875
29 5PY 0.00000 0.00000 0.35873 0.00000 0.00000
30 5PZ 0.32839 -0.38546 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.23752 0.29834
32 6PY 0.00000 0.00000 0.23752 0.00000 0.00000
33 6PZ 0.15539 -0.16549 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00856 0.04206
35 7PY 0.00000 0.00000 0.00856 0.00000 0.00000
36 7PZ -0.00074 0.00238 0.00000 0.00000 0.00000
37 8D 0 -0.01561 0.02186 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 -0.02358 -0.01366
39 8D-1 0.00000 0.00000 -0.02358 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.00600 -0.01062 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 -0.02377 -0.00470
44 9D-1 0.00000 0.00000 -0.02377 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 O 1S -0.08444 -0.06332 0.00000 0.00000 0.00000
48 2S 0.19263 0.14087 0.00000 0.00000 0.00000
49 3S 0.33217 0.27212 0.00000 0.00000 0.00000
50 4S 0.08653 0.08545 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.35873 -0.44875
52 5PY 0.00000 0.00000 0.35873 0.00000 0.00000
53 5PZ -0.32839 -0.38546 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.23752 -0.29834
55 6PY 0.00000 0.00000 0.23752 0.00000 0.00000
56 6PZ -0.15539 -0.16549 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00856 -0.04206
58 7PY 0.00000 0.00000 0.00856 0.00000 0.00000
59 7PZ 0.00074 0.00238 0.00000 0.00000 0.00000
60 8D 0 -0.01561 -0.02186 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.02358 -0.01366
62 8D-1 0.00000 0.00000 0.02358 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 -0.00600 0.01062 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.02377 -0.00470
67 9D-1 0.00000 0.00000 0.02377 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(PIG)--O (SGG)--V (PIU)--V (PIU)--V (SGU)--V
Eigenvalues -- -0.54460 0.05481 0.08594 0.08594 0.09288
1 1 C 1S 0.00000 -0.00863 0.00000 0.00000 0.00000
2 2S 0.00000 0.00805 0.00000 0.00000 0.00000
3 3S 0.00000 1.36348 0.00000 0.00000 0.00000
4 4S 0.00000 3.69551 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.02325 0.00000
6 5PY 0.00000 0.00000 -0.02325 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.04567
8 6PX 0.00000 0.00000 0.00000 0.02987 0.00000
9 6PY 0.00000 0.00000 0.02987 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.82326
11 7PX 0.00000 0.00000 0.00000 1.96416 0.00000
12 7PY 0.00000 0.00000 1.96416 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 2.38480
14 8D 0 0.00000 0.01506 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.10001 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.15240 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.02243 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.03249 0.00000 0.00000 0.01778
25 2S 0.00000 -0.05511 0.00000 0.00000 -0.03099
26 3S 0.00000 -0.35028 0.00000 0.00000 -0.23293
27 4S 0.00000 -1.95247 0.00000 0.00000 -2.34429
28 5PX 0.00000 0.00000 0.00000 -0.07585 0.00000
29 5PY 0.44875 0.00000 -0.07585 0.00000 0.00000
30 5PZ 0.00000 0.03841 0.00000 0.00000 -0.04429
31 6PX 0.00000 0.00000 0.00000 -0.02825 0.00000
32 6PY 0.29834 0.00000 -0.02825 0.00000 0.00000
33 6PZ 0.00000 0.22891 0.00000 0.00000 0.13636
34 7PX 0.00000 0.00000 0.00000 -0.65586 0.00000
35 7PY 0.04206 0.00000 -0.65586 0.00000 0.00000
36 7PZ 0.00000 0.44493 0.00000 0.00000 0.19529
37 8D 0 0.00000 -0.00697 0.00000 0.00000 -0.00051
38 8D+1 0.00000 0.00000 0.00000 0.00140 0.00000
39 8D-1 -0.01366 0.00000 0.00140 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 -0.05188 0.00000 0.00000 -0.00555
43 9D+1 0.00000 0.00000 0.00000 0.01174 0.00000
44 9D-1 -0.00470 0.00000 0.01174 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 O 1S 0.00000 0.03249 0.00000 0.00000 -0.01778
48 2S 0.00000 -0.05511 0.00000 0.00000 0.03099
49 3S 0.00000 -0.35028 0.00000 0.00000 0.23293
50 4S 0.00000 -1.95247 0.00000 0.00000 2.34429
51 5PX 0.00000 0.00000 0.00000 -0.07585 0.00000
52 5PY -0.44875 0.00000 -0.07585 0.00000 0.00000
53 5PZ 0.00000 -0.03841 0.00000 0.00000 -0.04429
54 6PX 0.00000 0.00000 0.00000 -0.02825 0.00000
55 6PY -0.29834 0.00000 -0.02825 0.00000 0.00000
56 6PZ 0.00000 -0.22891 0.00000 0.00000 0.13636
57 7PX 0.00000 0.00000 0.00000 -0.65586 0.00000
58 7PY -0.04206 0.00000 -0.65586 0.00000 0.00000
59 7PZ 0.00000 -0.44493 0.00000 0.00000 0.19529
60 8D 0 0.00000 -0.00697 0.00000 0.00000 0.00051
61 8D+1 0.00000 0.00000 0.00000 -0.00140 0.00000
62 8D-1 -0.01366 0.00000 -0.00140 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 -0.05188 0.00000 0.00000 0.00555
66 9D+1 0.00000 0.00000 0.00000 -0.01174 0.00000
67 9D-1 -0.00470 0.00000 -0.01174 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(SGG)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V
Eigenvalues -- 0.19917 0.20450 0.20450 0.21369 0.21369
1 1 C 1S 0.00408 0.00000 0.00000 0.00000 0.00000
2 2S 0.13540 0.00000 0.00000 0.00000 0.00000
3 3S 1.77811 0.00000 0.00000 0.00000 0.00000
4 4S 1.06990 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.56327 0.00000 0.00000
6 5PY 0.00000 0.56327 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.99589 0.00000 0.00000
9 6PY 0.00000 0.99589 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.44688 0.00000 0.00000
12 7PY 0.00000 0.44688 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.09451 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.06835
16 8D-1 0.00000 0.00000 0.00000 -0.06835 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.37373 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.69430
21 9D-1 0.00000 0.00000 0.00000 -0.69430 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S -0.00588 0.00000 0.00000 0.00000 0.00000
25 2S 0.00844 0.00000 0.00000 0.00000 0.00000
26 3S 0.12233 0.00000 0.00000 0.00000 0.00000
27 4S -1.02036 0.00000 0.00000 0.00000 0.00000
28 5PX 0.00000 0.00000 -0.28157 0.00000 -0.10398
29 5PY 0.00000 -0.28157 0.00000 -0.10398 0.00000
30 5PZ -0.09469 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 -0.37051 0.00000 0.11068
32 6PY 0.00000 -0.37051 0.00000 0.11068 0.00000
33 6PZ 0.12158 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 -0.58266 0.00000 1.38985
35 7PY 0.00000 -0.58266 0.00000 1.38985 0.00000
36 7PZ 1.31384 0.00000 0.00000 0.00000 0.00000
37 8D 0 0.01470 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 -0.02035 0.00000 0.01729
39 8D-1 0.00000 -0.02035 0.00000 0.01729 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.12326 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00612 0.00000 -0.12359
44 9D-1 0.00000 0.00612 0.00000 -0.12359 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 O 1S -0.00588 0.00000 0.00000 0.00000 0.00000
48 2S 0.00844 0.00000 0.00000 0.00000 0.00000
49 3S 0.12233 0.00000 0.00000 0.00000 0.00000
50 4S -1.02036 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 -0.28157 0.00000 0.10398
52 5PY 0.00000 -0.28157 0.00000 0.10398 0.00000
53 5PZ 0.09469 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 -0.37051 0.00000 -0.11068
55 6PY 0.00000 -0.37051 0.00000 -0.11068 0.00000
56 6PZ -0.12158 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 -0.58266 0.00000 -1.38985
58 7PY 0.00000 -0.58266 0.00000 -1.38985 0.00000
59 7PZ -1.31384 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.01470 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.02035 0.00000 0.01729
62 8D-1 0.00000 0.02035 0.00000 0.01729 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 -0.12326 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 -0.00612 0.00000 -0.12359
67 9D-1 0.00000 -0.00612 0.00000 -0.12359 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGU)--V
Eigenvalues -- 0.24930 0.26860 0.29907 0.29907 0.36680
1 1 C 1S 0.02954 0.00000 0.00000 0.00000 0.00000
2 2S -0.12323 0.00000 0.00000 0.00000 0.00000
3 3S 2.96365 0.00000 0.00000 0.00000 0.00000
4 4S 5.02352 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.03353 0.00000
6 5PY 0.00000 0.00000 -0.03353 0.00000 0.00000
7 5PZ 0.00000 0.09604 0.00000 0.00000 -0.02568
8 6PX 0.00000 0.00000 0.00000 0.40859 0.00000
9 6PY 0.00000 0.00000 0.40859 0.00000 0.00000
10 6PZ 0.00000 1.36866 0.00000 0.00000 -2.36896
11 7PX 0.00000 0.00000 0.00000 2.47454 0.00000
12 7PY 0.00000 0.00000 2.47454 0.00000 0.00000
13 7PZ 0.00000 -2.13099 0.00000 0.00000 -2.40168
14 8D 0 0.24011 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 1.09804 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S -0.04601 0.00762 0.00000 0.00000 0.04080
25 2S 0.19329 0.03443 0.00000 0.00000 -0.13533
26 3S -0.64200 -0.36785 0.00000 0.00000 0.05963
27 4S -4.05395 -2.49016 0.00000 0.00000 5.49738
28 5PX 0.00000 0.00000 0.00000 0.17697 0.00000
29 5PY 0.00000 0.00000 0.17697 0.00000 0.00000
30 5PZ -0.11436 -0.02868 0.00000 0.00000 -0.05540
31 6PX 0.00000 0.00000 0.00000 0.29080 0.00000
32 6PY 0.00000 0.00000 0.29080 0.00000 0.00000
33 6PZ 0.45076 0.13837 0.00000 0.00000 -0.59302
34 7PX 0.00000 0.00000 0.00000 -1.98330 0.00000
35 7PY 0.00000 0.00000 -1.98330 0.00000 0.00000
36 7PZ 0.25787 3.13356 0.00000 0.00000 -0.58882
37 8D 0 -0.01202 0.01555 0.00000 0.00000 0.00382
38 8D+1 0.00000 0.00000 0.00000 -0.01736 0.00000
39 8D-1 0.00000 0.00000 -0.01736 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.07916 -0.04731 0.00000 0.00000 0.01182
43 9D+1 0.00000 0.00000 0.00000 0.06846 0.00000
44 9D-1 0.00000 0.00000 0.06846 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 O 1S -0.04601 -0.00762 0.00000 0.00000 -0.04080
48 2S 0.19329 -0.03443 0.00000 0.00000 0.13533
49 3S -0.64200 0.36785 0.00000 0.00000 -0.05963
50 4S -4.05395 2.49016 0.00000 0.00000 -5.49738
51 5PX 0.00000 0.00000 0.00000 0.17697 0.00000
52 5PY 0.00000 0.00000 0.17697 0.00000 0.00000
53 5PZ 0.11436 -0.02868 0.00000 0.00000 -0.05540
54 6PX 0.00000 0.00000 0.00000 0.29080 0.00000
55 6PY 0.00000 0.00000 0.29080 0.00000 0.00000
56 6PZ -0.45076 0.13837 0.00000 0.00000 -0.59302
57 7PX 0.00000 0.00000 0.00000 -1.98330 0.00000
58 7PY 0.00000 0.00000 -1.98330 0.00000 0.00000
59 7PZ -0.25787 3.13356 0.00000 0.00000 -0.58882
60 8D 0 -0.01202 -0.01555 0.00000 0.00000 -0.00382
61 8D+1 0.00000 0.00000 0.00000 0.01736 0.00000
62 8D-1 0.00000 0.00000 0.01736 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 -0.07916 0.04731 0.00000 0.00000 -0.01182
66 9D+1 0.00000 0.00000 0.00000 -0.06846 0.00000
67 9D-1 0.00000 0.00000 -0.06846 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(DLTG)-- (DLTG)-- (SGG)--V (PIG)--V (PIG)--V
Eigenvalues -- 0.40328 0.40328 0.50027 0.70150 0.70150
1 1 C 1S 0.00000 0.00000 -0.10741 0.00000 0.00000
2 2S 0.00000 0.00000 0.30560 0.00000 0.00000
3 3S 0.00000 0.00000 6.05164 0.00000 0.00000
4 4S 0.00000 0.00000 3.64514 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.04947 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.09688
16 8D-1 0.00000 0.00000 0.00000 0.09688 0.00000
17 8D+2 0.00000 -0.00696 0.00000 0.00000 0.00000
18 8D-2 -0.00696 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.07214 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 2.85917
21 9D-1 0.00000 0.00000 0.00000 2.85917 0.00000
22 9D+2 0.00000 1.02106 0.00000 0.00000 0.00000
23 9D-2 1.02106 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.00000 0.03722 0.00000 0.00000
25 2S 0.00000 0.00000 -0.02581 0.00000 0.00000
26 3S 0.00000 0.00000 -0.72619 0.00000 0.00000
27 4S 0.00000 0.00000 -4.04888 0.00000 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.19362
29 5PY 0.00000 0.00000 0.00000 -0.19362 0.00000
30 5PZ 0.00000 0.00000 0.33241 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 -1.24734
32 6PY 0.00000 0.00000 0.00000 -1.24734 0.00000
33 6PZ 0.00000 0.00000 1.16461 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.94306
35 7PY 0.00000 0.00000 0.00000 -0.94306 0.00000
36 7PZ 0.00000 0.00000 0.92562 0.00000 0.00000
37 8D 0 0.00000 0.00000 -0.00961 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01528
39 8D-1 0.00000 0.00000 0.00000 -0.01528 0.00000
40 8D+2 0.00000 0.02255 0.00000 0.00000 0.00000
41 8D-2 0.02255 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 -0.15214 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.31033
44 9D-1 0.00000 0.00000 0.00000 0.31033 0.00000
45 9D+2 0.00000 -0.02447 0.00000 0.00000 0.00000
46 9D-2 -0.02447 0.00000 0.00000 0.00000 0.00000
47 3 O 1S 0.00000 0.00000 0.03722 0.00000 0.00000
48 2S 0.00000 0.00000 -0.02581 0.00000 0.00000
49 3S 0.00000 0.00000 -0.72619 0.00000 0.00000
50 4S 0.00000 0.00000 -4.04888 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.19362
52 5PY 0.00000 0.00000 0.00000 0.19362 0.00000
53 5PZ 0.00000 0.00000 -0.33241 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 1.24734
55 6PY 0.00000 0.00000 0.00000 1.24734 0.00000
56 6PZ 0.00000 0.00000 -1.16461 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.94306
58 7PY 0.00000 0.00000 0.00000 0.94306 0.00000
59 7PZ 0.00000 0.00000 -0.92562 0.00000 0.00000
60 8D 0 0.00000 0.00000 -0.00961 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01528
62 8D-1 0.00000 0.00000 0.00000 -0.01528 0.00000
63 8D+2 0.00000 0.02255 0.00000 0.00000 0.00000
64 8D-2 0.02255 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 -0.15214 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.31033
67 9D-1 0.00000 0.00000 0.00000 0.31033 0.00000
68 9D+2 0.00000 -0.02447 0.00000 0.00000 0.00000
69 9D-2 -0.02447 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(PIU)--V (PIU)--V (SGG)--V (SGU)--V (SGG)--V
Eigenvalues -- 0.72438 0.72438 0.72690 0.78736 0.94748
1 1 C 1S 0.00000 0.00000 -0.17841 0.00000 0.08048
2 2S 0.00000 0.00000 0.09620 0.00000 -0.35140
3 3S 0.00000 0.00000 0.28514 0.00000 8.65867
4 4S 0.00000 0.00000 0.39157 0.00000 3.16431
5 5PX 0.00000 -0.80373 0.00000 0.00000 0.00000
6 5PY -0.80373 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 -0.27205 0.00000
8 6PX 0.00000 2.47688 0.00000 0.00000 0.00000
9 6PY 2.47688 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 5.98176 0.00000
11 7PX 0.00000 0.66432 0.00000 0.00000 0.00000
12 7PY 0.66432 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.13765 0.00000
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(DLTU)-- (DLTU)-- (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 0.96825 0.96825 1.08831 1.08831 1.10565
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(DLTG)-- (DLTG)-- (PIU)--V (PIU)--V (SGG)--V
Eigenvalues -- 1.16517 1.16517 1.31302 1.31302 1.32366
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69 9D-2 -0.86101 0.00000 0.00000 0.00000 0.00000
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(SGU)--V (DLTG)-- (DLTG)-- (PIG)--V (PIG)--V
Eigenvalues -- 1.58531 1.61854 1.61854 1.77724 1.77724
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52 5PY 0.00000 0.00000 0.00000 0.00000 -0.74064
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55 6PY 0.00000 0.00000 0.00000 0.00000 1.86547
56 6PZ 1.01421 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 -0.37478 0.00000 0.00000
51 52 53 54 55
(PIU)--V (PIU)--V (SGU)--V (PIG)--V (PIG)--V
Eigenvalues -- 1.77730 1.77730 1.91040 2.28610 2.28610
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9 6PY 1.80228 0.00000 0.00000 0.00000 0.00000
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(SGG)--V (SGU)--V (SGG)--V (DLTU)-- (DLTU)--
Eigenvalues -- 2.61488 2.75848 2.80962 3.51753 3.51753
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17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -3.24967 0.00000 1.86982 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S -0.00321 0.05853 0.06849 0.00000 0.00000
25 2S -1.09206 1.60506 0.86542 0.00000 0.00000
26 3S 3.49282 -4.75374 -5.86657 0.00000 0.00000
27 4S -0.46841 -3.53905 -2.63760 0.00000 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.01331 -0.17817 0.57579 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ 1.02658 1.90535 2.33650 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.65465 1.16296 0.43525 0.00000 0.00000
37 8D 0 0.05001 0.24684 0.19160 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.82858
41 8D-2 0.00000 0.00000 0.00000 0.82858 0.00000
42 9D 0 -0.98957 -0.50714 -0.74356 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.42854
46 9D-2 0.00000 0.00000 0.00000 -0.42854 0.00000
47 3 O 1S -0.00321 -0.05853 0.06849 0.00000 0.00000
48 2S -1.09206 -1.60506 0.86542 0.00000 0.00000
49 3S 3.49282 4.75374 -5.86657 0.00000 0.00000
50 4S -0.46841 3.53905 -2.63760 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ -0.01331 -0.17817 -0.57579 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ -1.02658 1.90535 -2.33650 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ -0.65465 1.16296 -0.43525 0.00000 0.00000
60 8D 0 0.05001 -0.24684 0.19160 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 -0.82858
64 8D-2 0.00000 0.00000 0.00000 -0.82858 0.00000
65 9D 0 -0.98957 0.50714 -0.74356 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.42854
69 9D-2 0.00000 0.00000 0.00000 0.42854 0.00000
61 62 63 64 65
(PIU)--V (PIU)--V (DLTG)-- (DLTG)-- (SGG)--V
Eigenvalues -- 3.60908 3.60908 3.63439 3.63439 3.70786
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.48210
2 2S 0.00000 0.00000 0.00000 0.00000 3.76060
3 3S 0.00000 0.00000 0.00000 0.00000 4.23095
4 4S 0.00000 0.00000 0.00000 0.00000 1.15114
5 5PX 0.09178 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.09178 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 1.07968 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 1.07968 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.33882 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.33882 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.44281
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.05701 0.00000
18 8D-2 0.00000 0.00000 -0.05701 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.50406
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.34421 0.00000
23 9D-2 0.00000 0.00000 0.34421 0.00000 0.00000
24 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.07483
25 2S 0.00000 0.00000 0.00000 0.00000 1.39573
26 3S 0.00000 0.00000 0.00000 0.00000 -2.60405
27 4S 0.00000 0.00000 0.00000 0.00000 -1.79002
28 5PX 0.04334 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00000 0.04334 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.00000 -0.47432
31 6PX -0.32883 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00000 -0.32883 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 2.79402
34 7PX -0.44311 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00000 -0.44311 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.46788
37 8D 0 0.00000 0.00000 0.00000 0.00000 -0.15140
38 8D+1 -0.86673 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 -0.86673 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.85131 0.00000
41 8D-2 0.00000 0.00000 0.85131 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 -1.25008
43 9D+1 0.72085 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.72085 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 -0.56156 0.00000
46 9D-2 0.00000 0.00000 -0.56156 0.00000 0.00000
47 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.07483
48 2S 0.00000 0.00000 0.00000 0.00000 1.39573
49 3S 0.00000 0.00000 0.00000 0.00000 -2.60405
50 4S 0.00000 0.00000 0.00000 0.00000 -1.79002
51 5PX 0.04334 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.04334 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.47432
54 6PX -0.32883 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 -0.32883 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 -2.79402
57 7PX -0.44311 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 -0.44311 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 -0.46788
60 8D 0 0.00000 0.00000 0.00000 0.00000 -0.15140
61 8D+1 0.86673 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.86673 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.85131 0.00000
64 8D-2 0.00000 0.00000 0.85131 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 -1.25008
66 9D+1 -0.72085 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 -0.72085 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 -0.56156 0.00000
69 9D-2 0.00000 0.00000 -0.56156 0.00000 0.00000
66 67 68 69
(PIG)--V (PIG)--V (SGG)--V (SGU)--V
Eigenvalues -- 3.93483 3.93483 4.06218 4.20509
1 1 C 1S 0.00000 0.00000 -0.15934 0.00000
2 2S 0.00000 0.00000 0.40234 0.00000
3 3S 0.00000 0.00000 6.21835 0.00000
4 4S 0.00000 0.00000 1.21342 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 1.26035
8 6PX 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 3.48004
11 7PX 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.48861
14 8D 0 0.00000 0.00000 1.89707 0.00000
15 8D+1 0.93388 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.93388 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 1.33567 0.00000
20 9D+1 0.14398 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.14398 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.00000 0.03221 0.05467
25 2S 0.00000 0.00000 0.06051 0.66606
26 3S 0.00000 0.00000 -3.63103 -2.81880
27 4S 0.00000 0.00000 -1.42196 -1.92126
28 5PX -0.06477 0.00000 0.00000 0.00000
29 5PY 0.00000 -0.06477 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.60173 0.06506
31 6PX -0.48023 0.00000 0.00000 0.00000
32 6PY 0.00000 -0.48023 0.00000 0.00000
33 6PZ 0.00000 0.00000 1.25333 1.19489
34 7PX 0.10179 0.00000 0.00000 0.00000
35 7PY 0.00000 0.10179 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.03104 0.20629
37 8D 0 0.00000 0.00000 -0.94967 -0.88899
38 8D+1 0.88788 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.88788 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.31563 0.29288
43 9D+1 -0.10439 0.00000 0.00000 0.00000
44 9D-1 0.00000 -0.10439 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000
47 3 O 1S 0.00000 0.00000 0.03221 -0.05467
48 2S 0.00000 0.00000 0.06051 -0.66606
49 3S 0.00000 0.00000 -3.63103 2.81880
50 4S 0.00000 0.00000 -1.42196 1.92126
51 5PX 0.06477 0.00000 0.00000 0.00000
52 5PY 0.00000 0.06477 0.00000 0.00000
53 5PZ 0.00000 0.00000 -0.60173 0.06506
54 6PX 0.48023 0.00000 0.00000 0.00000
55 6PY 0.00000 0.48023 0.00000 0.00000
56 6PZ 0.00000 0.00000 -1.25333 1.19489
57 7PX -0.10179 0.00000 0.00000 0.00000
58 7PY 0.00000 -0.10179 0.00000 0.00000
59 7PZ 0.00000 0.00000 -0.03104 0.20629
60 8D 0 0.00000 0.00000 -0.94967 0.88899
61 8D+1 0.88788 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.88788 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.31563 -0.29288
66 9D+1 -0.10439 0.00000 0.00000 0.00000
67 9D-1 0.00000 -0.10439 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03345
2 2S -0.06019 0.18370
3 3S -0.05078 0.12269 0.08757
4 4S -0.00886 0.02282 0.01657 0.00315
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12866
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.03170
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00363
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.01021 0.02843 0.01701 0.00306 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00336 0.00336 0.00355 0.00073 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00860 -0.01218 0.00685 0.00172 0.00000
25 2S -0.01446 0.01988 -0.01107 -0.00336 0.00000
26 3S 0.00379 -0.03213 -0.05145 -0.01116 0.00000
27 4S 0.01294 -0.03494 -0.02629 -0.00505 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.12867
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.05665 -0.13241 -0.09975 -0.01914 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.08520
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.02801 -0.05489 -0.04345 -0.00843 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00307
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ -0.00132 0.00402 0.00203 0.00034 0.00000
37 8D 0 -0.00358 0.00873 0.00592 0.00111 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00846
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.00281 0.00159 0.00143 0.00028 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00853
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 O 1S 0.00860 -0.01218 0.00685 0.00172 0.00000
48 2S -0.01446 0.01988 -0.01107 -0.00336 0.00000
49 3S 0.00379 -0.03213 -0.05145 -0.01116 0.00000
50 4S 0.01294 -0.03494 -0.02629 -0.00505 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.12867
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ -0.05665 0.13241 0.09975 0.01914 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.08520
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ -0.02801 0.05489 0.04345 0.00843 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00307
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00132 -0.00402 -0.00203 -0.00034 0.00000
60 8D 0 -0.00358 0.00873 0.00592 0.00111 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00846
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 -0.00281 0.00159 0.00143 0.00028 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00853
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.12866
7 5PZ 0.00000 0.26967
8 6PX 0.00000 0.00000 0.00781
9 6PY 0.03170 0.00000 0.00000 0.00781
10 6PZ 0.00000 0.00660 0.00000 0.00000 0.00289
11 7PX 0.00000 0.00000 0.00089 0.00000 0.00000
12 7PY 0.00363 0.00000 0.00000 0.00089 0.00000
13 7PZ 0.00000 0.00514 0.00000 0.00000 0.00027
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 -0.02407 0.00000 0.00000 0.01303
25 2S 0.00000 0.04916 0.00000 0.00000 -0.01548
26 3S 0.00000 -0.01085 0.00000 0.00000 -0.02057
27 4S 0.00000 -0.02878 0.00000 0.00000 -0.00417
28 5PX 0.00000 0.00000 0.03170 0.00000 0.00000
29 5PY 0.12867 0.00000 0.00000 0.03170 0.00000
30 5PZ 0.00000 -0.18759 0.00000 0.00000 -0.01344
31 6PX 0.00000 0.00000 0.02099 0.00000 0.00000
32 6PY 0.08520 0.00000 0.00000 0.02099 0.00000
33 6PZ 0.00000 -0.06773 0.00000 0.00000 -0.00691
34 7PX 0.00000 0.00000 0.00076 0.00000 0.00000
35 7PY 0.00307 0.00000 0.00000 0.00076 0.00000
36 7PZ 0.00000 -0.00051 0.00000 0.00000 0.00025
37 8D 0 0.00000 0.01397 0.00000 0.00000 0.00046
38 8D+1 0.00000 0.00000 -0.00208 0.00000 0.00000
39 8D-1 -0.00846 0.00000 0.00000 -0.00208 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 -0.01054 0.00000 0.00000 0.00011
43 9D+1 0.00000 0.00000 -0.00210 0.00000 0.00000
44 9D-1 -0.00853 0.00000 0.00000 -0.00210 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 O 1S 0.00000 0.02407 0.00000 0.00000 -0.01303
48 2S 0.00000 -0.04916 0.00000 0.00000 0.01548
49 3S 0.00000 0.01085 0.00000 0.00000 0.02057
50 4S 0.00000 0.02878 0.00000 0.00000 0.00417
51 5PX 0.00000 0.00000 0.03170 0.00000 0.00000
52 5PY 0.12867 0.00000 0.00000 0.03170 0.00000
53 5PZ 0.00000 -0.18759 0.00000 0.00000 -0.01344
54 6PX 0.00000 0.00000 0.02099 0.00000 0.00000
55 6PY 0.08520 0.00000 0.00000 0.02099 0.00000
56 6PZ 0.00000 -0.06773 0.00000 0.00000 -0.00691
57 7PX 0.00000 0.00000 0.00076 0.00000 0.00000
58 7PY 0.00307 0.00000 0.00000 0.00076 0.00000
59 7PZ 0.00000 -0.00051 0.00000 0.00000 0.00025
60 8D 0 0.00000 -0.01397 0.00000 0.00000 -0.00046
61 8D+1 0.00000 0.00000 0.00208 0.00000 0.00000
62 8D-1 0.00846 0.00000 0.00000 0.00208 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.01054 0.00000 0.00000 -0.00011
66 9D+1 0.00000 0.00000 0.00210 0.00000 0.00000
67 9D-1 0.00853 0.00000 0.00000 0.00210 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00010
12 7PY 0.00000 0.00010
13 7PZ 0.00000 0.00000 0.00011
14 8D 0 0.00000 0.00000 0.00000 0.00511
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00006 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00224
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.00000 0.00014 -0.00730 0.00000
25 2S 0.00000 0.00000 0.00001 0.01185 0.00000
26 3S 0.00000 0.00000 -0.00133 0.00582 0.00000
27 4S 0.00000 0.00000 -0.00074 -0.00435 0.00000
28 5PX 0.00363 0.00000 0.00000 0.00000 0.04488
29 5PY 0.00000 0.00363 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 -0.00406 -0.01649 0.00000
31 6PX 0.00240 0.00000 0.00000 0.00000 0.02984
32 6PY 0.00000 0.00240 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 -0.00158 -0.00610 0.00000
34 7PX 0.00009 0.00000 0.00000 0.00000 0.00421
35 7PY 0.00000 0.00009 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00086 0.00000
37 8D 0 0.00000 0.00000 0.00027 0.00132 0.00000
38 8D+1 -0.00024 0.00000 0.00000 0.00000 -0.00137
39 8D-1 0.00000 -0.00024 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 -0.00018 0.00012 0.00000
43 9D+1 -0.00024 0.00000 0.00000 0.00000 -0.00047
44 9D-1 0.00000 -0.00024 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 O 1S 0.00000 0.00000 -0.00014 -0.00730 0.00000
48 2S 0.00000 0.00000 -0.00001 0.01185 0.00000
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1 1 C 1S 1.03345
2 2S -0.06019 0.18370
3 3S -0.05078 0.12269 0.08757
4 4S -0.00886 0.02282 0.01657 0.00315
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41 8D-2 0.00000
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45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 0.00291 0.00000 0.00000 0.00000
49 3S 0.00000 0.00025 0.00000 0.00000 0.00000
50 4S 0.00000 -0.00113 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 -0.00642 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 -0.00642 0.00000
53 5PZ 0.00000 0.00797 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 -0.00424 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 -0.00424 0.00000
56 6PZ 0.00000 0.00283 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000
59 7PZ 0.00000 0.00006 0.00000 0.00000 0.00000
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61 8D+1 0.00000 0.00000 -0.00050 0.00000 0.00000
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46 9D-2 0.00000
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48 2S 0.00000 -0.08974 0.22647
49 3S 0.00000 -0.12877 0.25596 0.32430
50 4S 0.00000 -0.01491 0.02568 0.04950 0.01574
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.02521 -0.05690 -0.15893 -0.06262
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 -0.00003 -0.00173 -0.00102 0.00068
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.33006
52 5PY 0.00000 0.33006
53 5PZ 0.00000 0.00000 0.27818
54 6PX 0.21909 0.00000 0.00000 0.14542
55 6PY 0.00000 0.21909 0.00000 0.00000 0.14542
56 6PZ 0.00000 0.00000 0.11793 0.00000 0.00000
57 7PX 0.02194 0.00000 0.00000 0.01458 0.00000
58 7PY 0.00000 0.02194 0.00000 0.00000 0.01458
59 7PZ 0.00000 0.00000 -0.00203 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.01658 0.00000 0.00000
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62 8D-1 0.00000 0.01459 0.00000 0.00000 0.00968
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 -0.00420 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 6PZ 0.05213
57 7PX 0.00000 0.00184
58 7PY 0.00000 0.00000 0.00184
59 7PZ -0.00076 0.00000 0.00000 0.00019
60 8D 0 0.00646 0.00000 0.00000 -0.00017 0.00115
61 8D+1 0.00000 0.00078 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00078 0.00000 0.00000
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65 9D 0 -0.00098 0.00000 0.00000 -0.00005 -0.00045
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63 8D+2 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000
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66 9D+1 0.00059
67 9D-1 0.00000 0.00059
68 9D+2 0.00000 0.00000 0.00000
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Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06691
2 2S -0.02481 0.36740
3 3S -0.01824 0.19641 0.17514
4 4S -0.00132 0.01940 0.02542 0.00630
5 5PX 0.00000 0.00000 0.00000 0.00000 0.25733
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25 2S -0.00033 0.00789 -0.00672 -0.00149 0.00000
26 3S 0.00054 -0.02509 -0.05763 -0.01033 0.00000
27 4S 0.00194 -0.02898 -0.03720 -0.00832 0.00000
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30 5PZ -0.00290 0.05848 0.02790 0.00125 0.00000
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32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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49 3S 0.00054 -0.02509 -0.05763 -0.01033 0.00000
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59 7PZ 0.00021 -0.00324 -0.00228 -0.00027 0.00000
60 8D 0 -0.00038 0.00333 0.00058 0.00001 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.25733
7 5PZ 0.00000 0.53935
8 6PX 0.00000 0.00000 0.01562
9 6PY 0.03365 0.00000 0.00000 0.01562
10 6PZ 0.00000 0.00701 0.00000 0.00000 0.00578
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12 7PY 0.00110 0.00000 0.00000 0.00107 0.00000
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24 2 O 1S 0.00000 -0.00261 0.00000 0.00000 0.00240
25 2S 0.00000 0.03005 0.00000 0.00000 -0.01392
26 3S 0.00000 -0.00789 0.00000 0.00000 -0.02638
27 4S 0.00000 -0.00769 0.00000 0.00000 -0.00352
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29 5PY 0.02687 0.00000 0.00000 0.00991 0.00000
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49 3S 0.00000 -0.00789 0.00000 0.00000 -0.02638
50 4S 0.00000 -0.00769 0.00000 0.00000 -0.00352
51 5PX 0.00000 0.00000 0.00991 0.00000 0.00000
52 5PY 0.02687 0.00000 0.00000 0.00991 0.00000
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55 6PY 0.05225 0.00000 0.00000 0.02347 0.00000
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58 7PY 0.00120 0.00000 0.00000 0.00099 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 -0.00064 0.00000 0.00000 -0.00005
66 9D+1 0.00000 0.00000 0.00167 0.00000 0.00000
67 9D-1 0.00822 0.00000 0.00000 0.00167 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00020
12 7PY 0.00000 0.00020
13 7PZ 0.00000 0.00000 0.00021
14 8D 0 0.00000 0.00000 0.00000 0.01022
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.02000
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24 2 O 1S 0.00000 0.00000 0.00001 -0.00180 0.00000
25 2S 0.00000 0.00000 0.00000 0.01032 0.00000
26 3S 0.00000 0.00000 -0.00090 0.00328 0.00000
27 4S 0.00000 0.00000 -0.00070 -0.00033 0.00000
28 5PX 0.00043 0.00000 0.00000 0.00000 0.02502
29 5PY 0.00000 0.00043 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 -0.00030 0.00863 0.00000
31 6PX 0.00148 0.00000 0.00000 0.00000 0.02310
32 6PY 0.00000 0.00148 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 -0.00064 -0.00062 0.00000
34 7PX 0.00014 0.00000 0.00000 0.00000 0.00071
35 7PY 0.00000 0.00014 0.00000 0.00000 0.00000
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43 9D+1 0.00003 0.00000 0.00000 0.00000 0.00031
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45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 O 1S 0.00000 0.00000 0.00001 -0.00180 0.00000
48 2S 0.00000 0.00000 0.00000 0.01032 0.00000
49 3S 0.00000 0.00000 -0.00090 0.00328 0.00000
50 4S 0.00000 0.00000 -0.00070 -0.00033 0.00000
51 5PX 0.00043 0.00000 0.00000 0.00000 0.02502
52 5PY 0.00000 0.00043 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 -0.00030 0.00863 0.00000
54 6PX 0.00148 0.00000 0.00000 0.00000 0.02310
55 6PY 0.00000 0.00148 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 -0.00064 -0.00062 0.00000
57 7PX 0.00014 0.00000 0.00000 0.00000 0.00071
58 7PY 0.00000 0.00014 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00001 0.00012 0.00000
60 8D 0 0.00000 0.00000 -0.00001 0.00018 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00091
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00002 -0.00003 0.00000
66 9D+1 0.00003 0.00000 0.00000 0.00000 0.00031
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.02000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00101
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.00000 0.00000 0.00064 0.00000
25 2S 0.00000 0.00000 0.00000 -0.00402 0.00000
26 3S 0.00000 0.00000 0.00000 -0.00635 0.00000
27 4S 0.00000 0.00000 0.00000 -0.00038 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00474
29 5PY 0.02502 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 -0.00097 0.00000
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57 7PX 0.00000 0.00000 0.00000 0.00000 0.00066
58 7PY 0.00071 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 -0.00005 0.00000
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61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002
62 8D-1 0.00091 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00101
22 9D+2 0.00000 0.00000
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24 2 O 1S 0.00000 0.00000 0.00000 2.08969
25 2S 0.00000 0.00000 0.00000 -0.04041 0.45295
26 3S 0.00000 0.00000 0.00000 -0.04734 0.40555
27 4S 0.00000 0.00000 0.00000 -0.00209 0.01992
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00474 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00825 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00066 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00002 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
49 3S 0.00000 0.00000 0.00000 0.00000 0.00009
50 4S 0.00000 0.00000 0.00000 0.00019 -0.00134
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00474 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00825 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00001 -0.00026
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00066 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00027 -0.00221
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00002 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 -0.00002 0.00033
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.64859
27 4S 0.07223 0.03149
28 5PX 0.00000 0.00000 0.66013
29 5PY 0.00000 0.00000 0.00000 0.66013
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.55637
31 6PX 0.00000 0.00000 0.21964 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.21964 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.11823
34 7PX 0.00000 0.00000 0.00574 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00574 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00053
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 O 1S 0.00000 0.00019 0.00000 0.00000 0.00000
48 2S 0.00009 -0.00134 0.00000 0.00000 0.00000
49 3S 0.00166 -0.00224 0.00000 0.00000 -0.00024
50 4S -0.00224 0.00065 0.00000 0.00000 0.00002
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ -0.00024 0.00002 0.00000 0.00000 -0.00004
54 6PX 0.00000 0.00000 -0.00068 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 -0.00068 0.00000
56 6PZ -0.00100 -0.00001 0.00000 0.00000 -0.00118
57 7PX 0.00000 0.00000 -0.00119 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 -0.00119 0.00000
59 7PZ -0.00415 0.00017 0.00000 0.00000 -0.00012
60 8D 0 -0.00002 0.00000 0.00000 0.00000 -0.00001
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00008 -0.00025 0.00000 0.00000 0.00114
66 9D+1 0.00000 0.00000 0.00020 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00020 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 6PX 0.29085
32 6PY 0.00000 0.29085
33 6PZ 0.00000 0.00000 0.10426
34 7PX 0.01664 0.00000 0.00000 0.00368
35 7PY 0.00000 0.01664 0.00000 0.00000 0.00368
36 7PZ 0.00000 0.00000 -0.00086 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 O 1S 0.00000 0.00000 0.00001 0.00000 0.00000
48 2S 0.00000 0.00000 -0.00026 0.00000 0.00000
49 3S 0.00000 0.00000 -0.00100 0.00000 0.00000
50 4S 0.00000 0.00000 -0.00001 0.00000 0.00000
51 5PX -0.00068 0.00000 0.00000 -0.00119 0.00000
52 5PY 0.00000 -0.00068 0.00000 0.00000 -0.00119
53 5PZ 0.00000 0.00000 -0.00118 0.00000 0.00000
54 6PX -0.00456 0.00000 0.00000 -0.00416 0.00000
55 6PY 0.00000 -0.00456 0.00000 0.00000 -0.00416
56 6PZ 0.00000 0.00000 -0.00168 0.00000 0.00000
57 7PX -0.00416 0.00000 0.00000 -0.00175 0.00000
58 7PY 0.00000 -0.00416 0.00000 0.00000 -0.00175
59 7PZ 0.00000 0.00000 -0.00002 0.00000 0.00000
60 8D 0 0.00000 0.00000 -0.00010 0.00000 0.00000
61 8D+1 0.00004 0.00000 0.00000 -0.00002 0.00000
62 8D-1 0.00000 0.00004 0.00000 0.00000 -0.00002
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00155 0.00000 0.00000
66 9D+1 0.00105 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00105 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 7PZ 0.00038
37 8D 0 0.00000 0.00229
38 8D+1 0.00000 0.00000 0.00148
39 8D-1 0.00000 0.00000 0.00000 0.00148
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 -0.00046 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00064 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00064 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 O 1S 0.00027 0.00000 0.00000 0.00000 0.00000
48 2S -0.00221 0.00000 0.00000 0.00000 0.00000
49 3S -0.00415 -0.00002 0.00000 0.00000 0.00000
50 4S 0.00017 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ -0.00012 -0.00001 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00004 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00004 0.00000
56 6PZ -0.00002 -0.00010 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 -0.00002 0.00000
59 7PZ 0.00005 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00009 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00003 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00003 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8D-2 0.00000
42 9D 0 0.00000 0.00101
43 9D+1 0.00000 0.00000 0.00117
44 9D-1 0.00000 0.00000 0.00000 0.00117
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 O 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
48 2S 0.00000 0.00033 0.00000 0.00000 0.00000
49 3S 0.00000 0.00008 0.00000 0.00000 0.00000
50 4S 0.00000 -0.00025 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00020 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00020 0.00000
53 5PZ 0.00000 0.00114 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00105 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00105 0.00000
56 6PZ 0.00000 0.00155 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00009 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00003 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00003 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 -0.00021 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00024 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00024 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 9D-2 0.00000
47 3 O 1S 0.00000 2.08969
48 2S 0.00000 -0.04041 0.45295
49 3S 0.00000 -0.04734 0.40555 0.64859
50 4S 0.00000 -0.00209 0.01992 0.07223 0.03149
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.66013
52 5PY 0.00000 0.66013
53 5PZ 0.00000 0.00000 0.55637
54 6PX 0.21964 0.00000 0.00000 0.29085
55 6PY 0.00000 0.21964 0.00000 0.00000 0.29085
56 6PZ 0.00000 0.00000 0.11823 0.00000 0.00000
57 7PX 0.00574 0.00000 0.00000 0.01664 0.00000
58 7PY 0.00000 0.00574 0.00000 0.00000 0.01664
59 7PZ 0.00000 0.00000 -0.00053 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 6PZ 0.10426
57 7PX 0.00000 0.00368
58 7PY 0.00000 0.00000 0.00368
59 7PZ -0.00086 0.00000 0.00000 0.00038
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00229
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00046
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 8D+1 0.00148
62 8D-1 0.00000 0.00148
63 8D+2 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00101
66 9D+1 0.00064 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00064 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69
66 9D+1 0.00117
67 9D-1 0.00000 0.00117
68 9D+2 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 2.00019 1.00009 1.00009 0.00000
2 2S 0.71529 0.35764 0.35764 0.00000
3 3S 0.31619 0.15810 0.15810 0.00000
4 4S 0.01731 0.00865 0.00865 0.00000
5 5PX 0.47531 0.23765 0.23765 0.00000
6 5PY 0.47531 0.23765 0.23765 0.00000
7 5PZ 0.87179 0.43590 0.43590 0.00000
8 6PX 0.12319 0.06160 0.06160 0.00000
9 6PY 0.12319 0.06160 0.06160 0.00000
10 6PZ -0.06793 -0.03396 -0.03396 0.00000
11 7PX 0.00656 0.00328 0.00328 0.00000
12 7PY 0.00656 0.00328 0.00328 0.00000
13 7PZ -0.00291 -0.00145 -0.00145 0.00000
14 8D 0 0.04980 0.02490 0.02490 0.00000
15 8D+1 0.12235 0.06118 0.06118 0.00000
16 8D-1 0.12235 0.06118 0.06118 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.02535 -0.01268 -0.01268 0.00000
20 9D+1 0.03060 0.01530 0.01530 0.00000
21 9D-1 0.03060 0.01530 0.01530 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 1.99915 0.99958 0.99958 0.00000
25 2S 0.85639 0.42819 0.42819 0.00000
26 3S 0.94246 0.47123 0.47123 0.00000
27 4S 0.03357 0.01678 0.01678 0.00000
28 5PX 0.95081 0.47541 0.47541 0.00000
29 5PY 0.95081 0.47541 0.47541 0.00000
30 5PZ 0.87706 0.43853 0.43853 0.00000
31 6PX 0.62737 0.31369 0.31369 0.00000
32 6PY 0.62737 0.31369 0.31369 0.00000
33 6PZ 0.35149 0.17574 0.17574 0.00000
34 7PX 0.02267 0.01133 0.01133 0.00000
35 7PY 0.02267 0.01133 0.01133 0.00000
36 7PZ -0.01243 -0.00622 -0.00622 0.00000
37 8D 0 0.01160 0.00580 0.00580 0.00000
38 8D+1 0.00656 0.00328 0.00328 0.00000
39 8D-1 0.00656 0.00328 0.00328 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00353 0.00176 0.00176 0.00000
43 9D+1 0.01358 0.00679 0.00679 0.00000
44 9D-1 0.01358 0.00679 0.00679 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000
47 3 O 1S 1.99915 0.99958 0.99958 0.00000
48 2S 0.85639 0.42819 0.42819 0.00000
49 3S 0.94246 0.47123 0.47123 0.00000
50 4S 0.03357 0.01678 0.01678 0.00000
51 5PX 0.95081 0.47541 0.47541 0.00000
52 5PY 0.95081 0.47541 0.47541 0.00000
53 5PZ 0.87706 0.43853 0.43853 0.00000
54 6PX 0.62737 0.31369 0.31369 0.00000
55 6PY 0.62737 0.31369 0.31369 0.00000
56 6PZ 0.35149 0.17574 0.17574 0.00000
57 7PX 0.02267 0.01133 0.01133 0.00000
58 7PY 0.02267 0.01133 0.01133 0.00000
59 7PZ -0.01243 -0.00622 -0.00622 0.00000
60 8D 0 0.01160 0.00580 0.00580 0.00000
61 8D+1 0.00656 0.00328 0.00328 0.00000
62 8D-1 0.00656 0.00328 0.00328 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00353 0.00176 0.00176 0.00000
66 9D+1 0.01358 0.00679 0.00679 0.00000
67 9D-1 0.01358 0.00679 0.00679 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2 3
1 C 4.324343 0.533028 0.533028
2 O 0.533028 7.820811 -0.049039
3 O 0.533028 -0.049039 7.820811
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 0.609600 0.000000
2 O -0.304800 0.000000
3 O -0.304800 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 0.609600 0.000000
2 O -0.304800 0.000000
3 O -0.304800 0.000000
Electronic spatial extent (au): <R**2>= 114.3144
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= -14.8637 YY= -14.8637 ZZ= -20.1042
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.7468 YY= 1.7468 ZZ= -3.4937
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= -11.6416 YYYY= -11.6416 ZZZZ= -104.5385 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.8805 XXZZ= -19.2878 YYZZ= -19.2878
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.824738077283D+01 E-N=-5.593205055457D+02 KE= 1.872930054108D+02
Symmetry AG KE= 1.013628581338D+02
Symmetry B1G KE= 2.982868731940D-33
Symmetry B2G KE= 4.659515500904D+00
Symmetry B3G KE= 4.659515500904D+00
Symmetry AU KE= 2.611119444370D-34
Symmetry B1U KE= 6.929063609689D+01
Symmetry B2U KE= 3.660240089106D+00
Symmetry B3U KE= 3.660240089106D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGU)--O -20.664030 29.201044
2 (SGG)--O -20.664000 29.200132
3 (SGG)--O -11.478250 16.031869
4 (SGG)--O -1.536552 2.761509
5 (SGU)--O -1.483612 2.866006
6 (SGG)--O -0.804011 2.687919
7 (SGU)--O -0.745826 2.578267
8 (PIU)--O -0.715231 1.830120
9 (PIU)--O -0.715231 1.830120
10 (PIG)--O -0.544601 2.329758
11 (PIG)--O -0.544601 2.329758
12 (SGG)--V 0.054812 0.217909
13 (PIU)--V 0.085943 0.150728
14 (PIU)--V 0.085943 0.150728
15 (SGU)--V 0.092882 0.144424
16 (SGG)--V 0.199167 0.322563
17 (PIU)--V 0.204502 1.875707
18 (PIU)--V 0.204502 1.875707
19 (PIG)--V 0.213693 0.314028
20 (PIG)--V 0.213693 0.314028
21 (SGG)--V 0.249299 0.904531
22 (SGU)--V 0.268605 0.291781
23 (PIU)--V 0.299071 0.635504
24 (PIU)--V 0.299071 0.635504
25 (SGU)--V 0.366796 0.675749
26 (DLTG)--V 0.403278 0.527365
27 (DLTG)--V 0.403278 0.527365
28 (SGG)--V 0.500275 2.154190
29 (PIG)--V 0.701503 1.124023
30 (PIG)--V 0.701503 1.124023
31 (PIU)--V 0.724384 1.633283
32 (PIU)--V 0.724384 1.633283
33 (SGG)--V 0.726901 1.806117
34 (SGU)--V 0.787365 1.222497
35 (SGG)--V 0.947483 1.581408
36 (DLTU)--V 0.968254 1.194708
37 (DLTU)--V 0.968254 1.194708
38 (PIG)--V 1.088306 1.428986
39 (PIG)--V 1.088306 1.428986
40 (SGU)--V 1.105646 3.191288
41 (DLTG)--V 1.165167 1.425047
42 (DLTG)--V 1.165167 1.425047
43 (PIU)--V 1.313025 2.789043
44 (PIU)--V 1.313025 2.789043
45 (SGG)--V 1.323659 2.598022
46 (SGU)--V 1.585305 4.930233
47 (DLTG)--V 1.618535 2.207036
48 (DLTG)--V 1.618535 2.207036
49 (PIG)--V 1.777243 4.361787
50 (PIG)--V 1.777243 4.361787
51 (PIU)--V 1.777300 3.582653
52 (PIU)--V 1.777300 3.582653
53 (SGU)--V 1.910403 3.345785
54 (PIG)--V 2.286097 2.998046
55 (PIG)--V 2.286097 2.998046
56 (SGG)--V 2.614878 4.311103
57 (SGU)--V 2.758485 4.773971
58 (SGG)--V 2.809619 4.823957
59 (DLTU)--V 3.517528 4.790646
60 (DLTU)--V 3.517528 4.790646
61 (PIU)--V 3.609080 4.956851
62 (PIU)--V 3.609080 4.956851
63 (DLTG)--V 3.634389 4.902895
64 (DLTG)--V 3.634389 4.902895
65 (SGG)--V 3.707856 5.856082
66 (PIG)--V 3.934828 5.264362
67 (PIG)--V 3.934828 5.264362
68 (SGG)--V 4.062178 6.582954
69 (SGU)--V 4.205089 6.244918
Total kinetic energy from orbitals= 1.872930054108D+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 Thu Apr 4 18:40:04 2019, MaxMem= 13421772800 cpu: 5.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1O2\LOOS\04-Apr-2019
\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.1628794
6\X,1,1.,2,90.\O,1,1.16287946,3,90.,2,180.,0\\Version=ES64L-G09RevD.01
\State=1-SGG\HF=-187.6623123\MP2=-188.1685474\MP3=-188.1546247\PUHF=-1
87.6623123\PMP2-0=-188.1685474\MP4SDQ=-188.1675165\CCSD=-188.1641684\C
CSD(T)=-188.1852303\RMSD=9.039e-10\PG=D*H [O(C1),C*(O1.O1)]\\@
HERE WE GO......
SLIDING DOWN THE RAZOR BLADE OF LIFE......
TOM LEHRER
Job cpu time: 0 days 3 hours 0 minutes 5.8 seconds.
File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 18:40:04 2019.
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