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srDFT_G2/Ref/Molecules/g09/SO2.out

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g09 output files
2019-03-26 09:43:27 +01:00
Entering Gaussian System, Link 0=g09
Input=SO2.inp
Output=SO2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40018.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40019.
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
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 00:05:55 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
S
O 1 SO
O 1 SO 2 OSO
Variables:
SO 1.44255
OSO 119.22405
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= 32 16 16
AtmWgt= 31.9720718 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= 16.0000000 8.0000000 8.0000000
Leave Link 101 at Tue Mar 26 00:05:55 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.442554
3 8 0 1.258942 0.000000 -0.704292
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 S 0.000000
2 O 1.442554 0.000000
3 O 1.442554 2.488752 0.000000
Stoichiometry O2S
Framework group C2V[C2(S),SGV(O2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000000 0.000000 0.364860
2 8 0 0.000000 1.244376 -0.364860
3 8 0 0.000000 -1.244376 -0.364860
---------------------------------------------------------------------
Rotational constants (GHZ): 59.3530840 10.2023937 8.7059071
Leave Link 202 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 14 primitive shells out of 94 were deleted.
AO basis set (Overlap normalization):
Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.689485531503
0.1108000000D+06 0.2473264502D-03
0.1661000000D+05 0.1917849609D-02
0.3781000000D+04 0.9949164926D-02
0.1071000000D+04 0.4024606574D-01
0.3498000000D+03 0.1284272288D+00
0.1263000000D+03 0.3030281224D+00
0.4926000000D+02 0.4205361301D+00
0.2016000000D+02 0.2302228118D+00
0.5720000000D+01 0.2021310901D-01
Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.689485531503
0.3781000000D+04 -0.5704258203D-04
0.1071000000D+04 -0.1860388020D-03
0.3498000000D+03 -0.3427009259D-02
0.1263000000D+03 -0.1562304640D-01
0.4926000000D+02 -0.8130386109D-01
0.2016000000D+02 -0.5831059483D-01
0.5720000000D+01 0.5046764331D+00
0.2182000000D+01 0.5994579212D+00
Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.689485531503
0.3781000000D+04 -0.7060308248D-05
0.1071000000D+04 0.2628275250D-04
0.1263000000D+03 0.1430252033D-02
0.4926000000D+02 0.4150870042D-02
0.2016000000D+02 0.1071433285D-01
0.5720000000D+01 -0.1137041117D+00
0.2182000000D+01 -0.4134807352D+00
0.4327000000D+00 0.1219112878D+01
Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.689485531503
0.1570000000D+00 0.1000000000D+01
Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.689485531503
0.3997000000D+03 0.4492098529D-02
0.9419000000D+02 0.3429423432D-01
0.2975000000D+02 0.1448173162D+00
0.1077000000D+02 0.3552755390D+00
0.4119000000D+01 0.4613191954D+00
0.1625000000D+01 0.2056299248D+00
Atom S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.689485531503
0.9419000000D+02 0.3591120971D-03
0.2975000000D+02 -0.2649934096D-02
0.1077000000D+02 -0.2500977796D-02
0.4119000000D+01 -0.4704960514D-01
0.1625000000D+01 0.1371651777D+00
0.4726000000D+00 0.9235408885D+00
Atom S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.689485531503
0.1407000000D+00 0.1000000000D+01
Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.689485531503
0.4790000000D+00 0.1000000000D+01
Atom O2 Shell 9 S 7 bf 19 - 19 0.000000000000 2.351529695114 -0.689485531503
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 10 S 7 bf 20 - 20 0.000000000000 2.351529695114 -0.689485531503
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 11 S 1 bf 21 - 21 0.000000000000 2.351529695114 -0.689485531503
0.3023000000D+00 0.1000000000D+01
Atom O2 Shell 12 P 3 bf 22 - 24 0.000000000000 2.351529695114 -0.689485531503
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O2 Shell 13 P 1 bf 25 - 27 0.000000000000 2.351529695114 -0.689485531503
0.2753000000D+00 0.1000000000D+01
Atom O2 Shell 14 D 1 bf 28 - 32 0.000000000000 2.351529695114 -0.689485531503
0.1185000000D+01 0.1000000000D+01
Atom O3 Shell 15 S 7 bf 33 - 33 0.000000000000 -2.351529695114 -0.689485531503
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 16 S 7 bf 34 - 34 0.000000000000 -2.351529695114 -0.689485531503
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 17 S 1 bf 35 - 35 0.000000000000 -2.351529695114 -0.689485531503
0.3023000000D+00 0.1000000000D+01
Atom O3 Shell 18 P 3 bf 36 - 38 0.000000000000 -2.351529695114 -0.689485531503
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O3 Shell 19 P 1 bf 39 - 41 0.000000000000 -2.351529695114 -0.689485531503
0.2753000000D+00 0.1000000000D+01
Atom O3 Shell 20 D 1 bf 42 - 46 0.000000000000 -2.351529695114 -0.689485531503
0.1185000000D+01 0.1000000000D+01
There are 21 symmetry adapted cartesian basis functions of A1 symmetry.
There are 5 symmetry adapted cartesian basis functions of A2 symmetry.
There are 8 symmetry adapted cartesian basis functions of B1 symmetry.
There are 15 symmetry adapted cartesian basis functions of B2 symmetry.
There are 19 symmetry adapted basis functions of A1 symmetry.
There are 5 symmetry adapted basis functions of A2 symmetry.
There are 8 symmetry adapted basis functions of B1 symmetry.
There are 14 symmetry adapted basis functions of B2 symmetry.
46 basis functions, 137 primitive gaussians, 49 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 107.5175357906 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 Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.0
(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= 46 RedAO= T EigKep= 2.70D-02 NBF= 19 5 8 14
NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 19 5 8 14
Leave Link 302 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 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= -546.887352489291
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1)
(B2) (A1) (B1) (A2) (B2) (A1)
Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2)
(A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1)
(A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1477787.
IVT= 26531 IEndB= 26531 NGot= 33554432 MDV= 33218012
LenX= 33218012 LenY= 33215170
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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -547.007662874561
DIIS: error= 5.95D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -547.007662874561 IErMin= 1 ErrMin= 5.95D-02
ErrMax= 5.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-01 BMatP= 2.80D-01
IDIUse=3 WtCom= 4.05D-01 WtEn= 5.95D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.408 Goal= None Shift= 0.000
GapD= 0.408 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.09D-02 MaxDP=1.26D-01 OVMax= 2.04D-01
Cycle 2 Pass 1 IDiag 1:
E= -547.078834754175 Delta-E= -0.071171879614 Rises=F Damp=F
DIIS: error= 4.07D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -547.078834754175 IErMin= 2 ErrMin= 4.07D-02
ErrMax= 4.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-01 BMatP= 2.80D-01
IDIUse=3 WtCom= 5.93D-01 WtEn= 4.07D-01
Coeff-Com: 0.397D+00 0.603D+00
Coeff-En: 0.332D+00 0.668D+00
Coeff: 0.370D+00 0.630D+00
Gap= 0.515 Goal= None Shift= 0.000
RMSDP=5.65D-03 MaxDP=6.03D-02 DE=-7.12D-02 OVMax= 1.03D-01
Cycle 3 Pass 1 IDiag 1:
E= -547.175811101988 Delta-E= -0.096976347813 Rises=F Damp=F
DIIS: error= 8.50D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -547.175811101988 IErMin= 3 ErrMin= 8.50D-03
ErrMax= 8.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 1.33D-01
IDIUse=3 WtCom= 9.15D-01 WtEn= 8.50D-02
Coeff-Com: -0.373D-01 0.900D-01 0.947D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.341D-01 0.823D-01 0.952D+00
Gap= 0.499 Goal= None Shift= 0.000
RMSDP=1.00D-03 MaxDP=1.67D-02 DE=-9.70D-02 OVMax= 1.80D-02
Cycle 4 Pass 1 IDiag 1:
E= -547.178459443294 Delta-E= -0.002648341307 Rises=F Damp=F
DIIS: error= 1.40D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -547.178459443294 IErMin= 4 ErrMin= 1.40D-03
ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-05 BMatP= 3.06D-03
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02
Coeff-Com: 0.987D-02-0.553D-01-0.360D+00 0.141D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.974D-02-0.545D-01-0.355D+00 0.140D+01
Gap= 0.502 Goal= None Shift= 0.000
RMSDP=3.77D-04 MaxDP=5.08D-03 DE=-2.65D-03 OVMax= 5.77D-03
Cycle 5 Pass 1 IDiag 1:
E= -547.178605171443 Delta-E= -0.000145728149 Rises=F Damp=F
DIIS: error= 3.36D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -547.178605171443 IErMin= 5 ErrMin= 3.36D-04
ErrMax= 3.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 5.71D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03
Coeff-Com: -0.167D-02 0.162D-01 0.906D-01-0.574D+00 0.147D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.167D-02 0.162D-01 0.903D-01-0.572D+00 0.147D+01
Gap= 0.502 Goal= None Shift= 0.000
RMSDP=1.11D-04 MaxDP=9.44D-04 DE=-1.46D-04 OVMax= 2.05D-03
Cycle 6 Pass 1 IDiag 1:
E= -547.178616644521 Delta-E= -0.000011473078 Rises=F Damp=F
DIIS: error= 5.05D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -547.178616644521 IErMin= 6 ErrMin= 5.05D-05
ErrMax= 5.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 2.99D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.331D-03 0.754D-03 0.814D-02 0.495D-02-0.229D+00 0.122D+01
Coeff: -0.331D-03 0.754D-03 0.814D-02 0.495D-02-0.229D+00 0.122D+01
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=1.68D-05 MaxDP=1.32D-04 DE=-1.15D-05 OVMax= 3.09D-04
Cycle 7 Pass 1 IDiag 1:
E= -547.178616956643 Delta-E= -0.000000312122 Rises=F Damp=F
DIIS: error= 8.57D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -547.178616956643 IErMin= 7 ErrMin= 8.57D-06
ErrMax= 8.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-09 BMatP= 1.01D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.101D-03-0.591D-03-0.340D-02 0.179D-01-0.277D-01-0.102D+00
Coeff-Com: 0.112D+01
Coeff: 0.101D-03-0.591D-03-0.340D-02 0.179D-01-0.277D-01-0.102D+00
Coeff: 0.112D+01
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=2.16D-06 MaxDP=3.78D-05 DE=-3.12D-07 OVMax= 2.42D-05
Cycle 8 Pass 1 IDiag 1:
E= -547.178616962692 Delta-E= -0.000000006049 Rises=F Damp=F
DIIS: error= 1.68D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -547.178616962692 IErMin= 8 ErrMin= 1.68D-06
ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 3.51D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.113D-04-0.465D-04-0.415D-03-0.410D-03 0.110D-01-0.598D-01
Coeff-Com: 0.560D-02 0.104D+01
Coeff: 0.113D-04-0.465D-04-0.415D-03-0.410D-03 0.110D-01-0.598D-01
Coeff: 0.560D-02 0.104D+01
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=4.35D-07 MaxDP=4.44D-06 DE=-6.05D-09 OVMax= 5.29D-06
Cycle 9 Pass 1 IDiag 1:
E= -547.178616962994 Delta-E= -0.000000000303 Rises=F Damp=F
DIIS: error= 4.74D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -547.178616962994 IErMin= 9 ErrMin= 4.74D-07
ErrMax= 4.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-12 BMatP= 1.69D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.471D-05 0.283D-04 0.163D-03-0.455D-03-0.703D-03 0.127D-01
Coeff-Com: -0.413D-01-0.206D+00 0.124D+01
Coeff: -0.471D-05 0.283D-04 0.163D-03-0.455D-03-0.703D-03 0.127D-01
Coeff: -0.413D-01-0.206D+00 0.124D+01
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=1.24D-07 MaxDP=1.65D-06 DE=-3.03D-10 OVMax= 2.00D-06
Cycle 10 Pass 1 IDiag 1:
E= -547.178616963019 Delta-E= -0.000000000024 Rises=F Damp=F
DIIS: error= 1.23D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -547.178616963019 IErMin=10 ErrMin= 1.23D-07
ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-13 BMatP= 9.86D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.131D-05-0.705D-05-0.436D-04 0.197D-03-0.289D-03-0.175D-02
Coeff-Com: 0.161D-01 0.187D-01-0.478D+00 0.145D+01
Coeff: 0.131D-05-0.705D-05-0.436D-04 0.197D-03-0.289D-03-0.175D-02
Coeff: 0.161D-01 0.187D-01-0.478D+00 0.145D+01
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=4.53D-08 MaxDP=5.23D-07 DE=-2.43D-11 OVMax= 7.70D-07
Cycle 11 Pass 1 IDiag 1:
E= -547.178616963021 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 2.65D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -547.178616963021 IErMin=11 ErrMin= 2.65D-08
ErrMax= 2.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-14 BMatP= 8.42D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.209D-06 0.122D-05 0.706D-05-0.397D-04 0.819D-04 0.136D-03
Coeff-Com: -0.294D-02-0.117D-02 0.984D-01-0.425D+00 0.133D+01
Coeff: -0.209D-06 0.122D-05 0.706D-05-0.397D-04 0.819D-04 0.136D-03
Coeff: -0.294D-02-0.117D-02 0.984D-01-0.425D+00 0.133D+01
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=1.07D-08 MaxDP=1.70D-07 DE=-2.61D-12 OVMax= 1.98D-07
Cycle 12 Pass 1 IDiag 1:
E= -547.178616963019 Delta-E= 0.000000000002 Rises=F Damp=F
DIIS: error= 6.81D-09 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=11 EnMin= -547.178616963021 IErMin=12 ErrMin= 6.81D-09
ErrMax= 6.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-15 BMatP= 2.90D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.360D-07 0.187D-06 0.715D-06-0.193D-05 0.190D-05 0.996D-04
Coeff-Com: -0.665D-03-0.175D-02 0.210D-01-0.412D-01-0.226D+00 0.125D+01
Coeff: -0.360D-07 0.187D-06 0.715D-06-0.193D-05 0.190D-05 0.996D-04
Coeff: -0.665D-03-0.175D-02 0.210D-01-0.412D-01-0.226D+00 0.125D+01
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=2.96D-09 MaxDP=5.32D-08 DE= 2.05D-12 OVMax= 5.64D-08
SCF Done: E(ROHF) = -547.178616963 A.U. after 12 cycles
NFock= 12 Conv=0.30D-08 -V/T= 2.0003
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 5.470255888892D+02 PE=-1.515485011249D+03 EE= 3.137632696058D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 00:05:57 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 3.42D-04
Largest core mixing into a valence orbital is 1.75D-04
Largest valence mixing into a core orbital is 3.42D-04
Largest core mixing into a valence orbital is 1.75D-04
Range of M.O.s used for correlation: 8 46
NBasis= 46 NAE= 16 NBE= 16 NFC= 7 NFV= 0
NROrb= 39 NOA= 9 NOB= 9 NVA= 30 NVB= 30
Singles contribution to E2= -0.2633429079D-15
Leave Link 801 at Tue Mar 26 00:05:57 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 9 LenV= 33331418
LASXX= 55372 LTotXX= 55372 LenRXX= 119105
LTotAB= 63733 MaxLAS= 273780 LenRXY= 0
NonZer= 174477 LenScr= 720896 LnRSAI= 273780
LnScr1= 786432 LExtra= 0 Total= 1900213
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 9.
(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= 9 LenV= 33331418
LASXX= 55372 LTotXX= 55372 LenRXX= 93150
LTotAB= 37778 MaxLAS= 273780 LenRXY= 0
NonZer= 148522 LenScr= 720896 LnRSAI= 273780
LnScr1= 786432 LExtra= 0 Total= 1874258
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 9.
(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 = 0.2442461709D-01 E2= -0.7270554071D-01
alpha-beta T2 = 0.1254669221D+00 E2= -0.3751152196D+00
beta-beta T2 = 0.2442461709D-01 E2= -0.7270554071D-01
ANorm= 0.1083658690D+01
E2 = -0.5205263010D+00 EUMP2 = -0.54769914326400D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.54717861696D+03 E(PMP2)= -0.54769914326D+03
Leave Link 804 at Tue Mar 26 00:05:58 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 7 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=1409495.
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= 1081 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= 234
NAB= 81 NAA= 36 NBB= 36.
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
MP4(R+Q)= -0.63108416D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 1.6779458D-01 conv= 1.00D-05.
RLE energy= -0.5099876392
E3= 0.17067280D-01 EROMP3= -0.54768207598D+03
E4(SDQ)= -0.18492017D-01 ROMP4(SDQ)= -0.54770056800D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.50976986 E(Corr)= -547.68838683
NORM(A)= 0.10787029D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 8.8591581D-01 conv= 1.00D-05.
RLE energy= -0.5037313131
DE(Corr)= -0.49298168 E(CORR)= -547.67159864 Delta= 1.68D-02
NORM(A)= 0.10764232D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 5.3276428D-01 conv= 1.00D-05.
RLE energy= -0.5120961633
DE(Corr)= -0.50205252 E(CORR)= -547.68066948 Delta=-9.07D-03
NORM(A)= 0.10804624D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 5.1694315D-01 conv= 1.00D-05.
RLE energy= -0.5184690829
DE(Corr)= -0.50242146 E(CORR)= -547.68103842 Delta=-3.69D-04
NORM(A)= 0.10982386D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 2.8239361D-01 conv= 1.00D-05.
RLE energy= -0.5172432310
DE(Corr)= -0.52440548 E(CORR)= -547.70302244 Delta=-2.20D-02
NORM(A)= 0.10912714D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 5.1836360D-02 conv= 1.00D-05.
RLE energy= -0.5172358656
DE(Corr)= -0.51583206 E(CORR)= -547.69444903 Delta= 8.57D-03
NORM(A)= 0.10926607D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 5.1540759D-03 conv= 1.00D-05.
RLE energy= -0.5172891120
DE(Corr)= -0.51730202 E(CORR)= -547.69591899 Delta=-1.47D-03
NORM(A)= 0.10927956D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.5249210D-03 conv= 1.00D-05.
RLE energy= -0.5172940609
DE(Corr)= -0.51729234 E(CORR)= -547.69590930 Delta= 9.69D-06
NORM(A)= 0.10928031D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 5.6394666D-04 conv= 1.00D-05.
RLE energy= -0.5172898132
DE(Corr)= -0.51728593 E(CORR)= -547.69590289 Delta= 6.40D-06
NORM(A)= 0.10928044D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.5306637D-04 conv= 1.00D-05.
RLE energy= -0.5172898384
DE(Corr)= -0.51729129 E(CORR)= -547.69590826 Delta=-5.36D-06
NORM(A)= 0.10928027D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 7.7806619D-05 conv= 1.00D-05.
RLE energy= -0.5172895455
DE(Corr)= -0.51728929 E(CORR)= -547.69590625 Delta= 2.01D-06
NORM(A)= 0.10928028D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 2.9091028D-05 conv= 1.00D-05.
RLE energy= -0.5172900702
DE(Corr)= -0.51729011 E(CORR)= -547.69590707 Delta=-8.20D-07
NORM(A)= 0.10928031D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.0311280D-05 conv= 1.00D-05.
RLE energy= -0.5172900179
DE(Corr)= -0.51728995 E(CORR)= -547.69590691 Delta= 1.57D-07
NORM(A)= 0.10928033D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 5.5295518D-06 conv= 1.00D-05.
RLE energy= -0.5172901090
DE(Corr)= -0.51729009 E(CORR)= -547.69590706 Delta=-1.42D-07
NORM(A)= 0.10928034D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 2.1159549D-06 conv= 1.00D-05.
RLE energy= -0.5172901216
DE(Corr)= -0.51729010 E(CORR)= -547.69590706 Delta=-7.35D-09
NORM(A)= 0.10928035D+01
CI/CC converged in 15 iterations to DelEn=-7.35D-09 Conv= 1.00D-07 ErrA1= 2.12D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 15 15 17 17 -0.109767D+00
Largest amplitude= 1.10D-01
Time for triples= 21.30 seconds.
T4(CCSD)= -0.23462792D-01
T5(CCSD)= 0.26606538D-02
CCSD(T)= -0.54771670920D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:07:12 2019, MaxMem= 33554432 cpu: 28.4
(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 (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1)
(B2) (A1) (B1) (B2) (A2) (A1)
Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2)
(A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1)
(A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -92.18856 -20.61921 -20.61918 -9.17181 -6.85404
Alpha occ. eigenvalues -- -6.85166 -6.84989 -1.49979 -1.39483 -0.86884
Alpha occ. eigenvalues -- -0.68960 -0.68730 -0.65609 -0.52885 -0.50405
Alpha occ. eigenvalues -- -0.48275
Alpha virt. eigenvalues -- 0.01980 0.24265 0.24931 0.58272 0.58653
Alpha virt. eigenvalues -- 0.63417 0.68379 0.77337 0.80080 0.82490
Alpha virt. eigenvalues -- 0.98774 1.01041 1.21589 1.22332 1.30294
Alpha virt. eigenvalues -- 1.30370 1.36002 1.53844 1.91557 2.06646
Alpha virt. eigenvalues -- 2.89329 2.89573 2.90217 2.92413 2.96947
Alpha virt. eigenvalues -- 3.06429 3.14582 3.29360 3.59923 3.69902
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (B2)--O (A1)--O (A1)--O (B2)--O
Eigenvalues -- -92.18856 -20.61921 -20.61918 -9.17181 -6.85404
1 1 S 1S 1.00127 0.00000 -0.00001 -0.27508 0.00000
2 2S -0.00450 0.00000 -0.00007 1.03522 0.00000
3 3S 0.00078 0.00000 -0.00015 0.03312 0.00000
4 4S -0.00026 0.00000 0.00337 -0.00767 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00002 0.00000 0.00000 0.99638
7 5PZ -0.00008 0.00000 0.00003 -0.00916 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00031 0.00000 0.00000 0.01047
10 6PZ -0.00004 0.00000 -0.00040 -0.00226 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00146 0.00000 0.00000 -0.00006
13 7PZ -0.00003 0.00000 -0.00143 0.00024 0.00000
14 8D 0 -0.00002 0.00000 0.00010 -0.00041 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00008 0.00000 0.00000 -0.00117
17 8D+2 -0.00006 0.00000 -0.00018 -0.00124 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00001 0.70510 0.70513 -0.00022 -0.00062
20 2S 0.00002 0.01081 0.01099 0.00034 0.00083
21 3S -0.00009 -0.00319 -0.00400 -0.00086 -0.00001
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 4PY 0.00002 -0.00100 -0.00098 -0.00014 -0.00105
24 4PZ -0.00001 0.00055 0.00048 0.00011 0.00077
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
26 5PY 0.00008 0.00076 0.00138 0.00134 0.00004
27 5PZ -0.00006 -0.00065 -0.00042 -0.00100 0.00008
28 6D 0 0.00000 0.00004 0.00013 -0.00005 0.00004
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 6D-1 0.00005 0.00002 0.00003 0.00023 -0.00057
31 6D+2 0.00004 -0.00007 0.00001 0.00017 -0.00036
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 3 O 1S 0.00001 -0.70510 0.70513 -0.00022 0.00062
34 2S 0.00002 -0.01081 0.01099 0.00034 -0.00083
35 3S -0.00009 0.00319 -0.00400 -0.00086 0.00001
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00002 -0.00100 0.00098 0.00014 -0.00105
38 4PZ -0.00001 -0.00055 0.00048 0.00011 -0.00077
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00008 0.00076 -0.00138 -0.00134 0.00004
41 5PZ -0.00006 0.00065 -0.00042 -0.00100 -0.00008
42 6D 0 0.00000 -0.00004 0.00013 -0.00005 -0.00004
43 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-1 -0.00005 0.00002 -0.00003 -0.00023 -0.00057
45 6D+2 0.00004 0.00007 0.00001 0.00017 0.00036
46 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(B1)--O (A1)--O (A1)--O (B2)--O (A1)--O
Eigenvalues -- -6.85166 -6.84989 -1.49979 -1.39483 -0.86884
1 1 S 1S 0.00000 -0.00278 0.04636 0.00000 0.06065
2 2S 0.00000 0.01031 -0.16021 0.00000 -0.19851
3 3S 0.00000 -0.00160 0.30122 0.00000 0.44782
4 4S 0.00000 0.00128 0.10011 0.00000 0.29414
5 5PX 0.99653 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.12371 0.00000
7 5PZ 0.00000 0.99690 0.06030 0.00000 -0.03719
8 6PX 0.01047 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.24110 0.00000
10 6PZ 0.00000 0.00885 -0.11243 0.00000 0.08069
11 7PX -0.00058 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.03664 0.00000
13 7PZ 0.00000 -0.00011 0.00469 0.00000 0.08398
14 8D 0 0.00000 -0.00057 -0.00957 0.00000 -0.00139
15 8D+1 -0.00038 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.08590 0.00000
17 8D+2 0.00000 -0.00020 -0.04610 0.00000 0.00679
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 0.00036 -0.12738 -0.14771 0.09457
20 2S 0.00000 -0.00039 0.26599 0.31331 -0.20609
21 3S 0.00000 -0.00064 0.26977 0.31145 -0.30812
22 4PX 0.00023 0.00000 0.00000 0.00000 0.00000
23 4PY 0.00000 0.00086 -0.09152 -0.06758 -0.16376
24 4PZ 0.00000 -0.00017 0.04881 0.05116 0.12811
25 5PX -0.00001 0.00000 0.00000 0.00000 0.00000
26 5PY 0.00000 0.00022 -0.03995 -0.01998 -0.09070
27 5PZ 0.00000 -0.00024 0.01609 0.01931 0.06051
28 6D 0 0.00000 0.00016 -0.00389 0.00107 -0.00107
29 6D+1 0.00008 0.00000 0.00000 0.00000 0.00000
30 6D-1 0.00000 0.00028 -0.01078 -0.00866 -0.01061
31 6D+2 0.00000 0.00034 -0.01083 -0.00532 -0.00678
32 6D-2 -0.00012 0.00000 0.00000 0.00000 0.00000
33 3 O 1S 0.00000 0.00036 -0.12738 0.14771 0.09457
34 2S 0.00000 -0.00039 0.26599 -0.31331 -0.20609
35 3S 0.00000 -0.00064 0.26977 -0.31145 -0.30812
36 4PX 0.00023 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00000 -0.00086 0.09152 -0.06758 0.16376
38 4PZ 0.00000 -0.00017 0.04881 -0.05116 0.12811
39 5PX -0.00001 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 -0.00022 0.03995 -0.01998 0.09070
41 5PZ 0.00000 -0.00024 0.01609 -0.01931 0.06051
42 6D 0 0.00000 0.00016 -0.00389 -0.00107 -0.00107
43 6D+1 0.00008 0.00000 0.00000 0.00000 0.00000
44 6D-1 0.00000 -0.00028 0.01078 -0.00866 0.01061
45 6D+2 0.00000 0.00034 -0.01083 0.00532 -0.00678
46 6D-2 0.00012 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(B2)--O (A1)--O (B1)--O (B2)--O (A2)--O
Eigenvalues -- -0.68960 -0.68730 -0.65609 -0.52885 -0.50405
1 1 S 1S 0.00000 0.00606 0.00000 0.00000 0.00000
2 2S 0.00000 -0.03480 0.00000 0.00000 0.00000
3 3S 0.00000 0.02153 0.00000 0.00000 0.00000
4 4S 0.00000 0.18394 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.17449 0.00000 0.00000
6 5PY -0.16031 0.00000 0.00000 0.01376 0.00000
7 5PZ 0.00000 -0.16740 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.40057 0.00000 0.00000
9 6PY 0.38114 0.00000 0.00000 -0.04736 0.00000
10 6PZ 0.00000 0.38821 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.23898 0.00000 0.00000
12 7PY 0.05858 0.00000 0.00000 0.07015 0.00000
13 7PZ 0.00000 0.17000 0.00000 0.00000 0.00000
14 8D 0 0.00000 -0.06911 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 -0.06498 0.00000 0.00000
16 8D-1 -0.06166 0.00000 0.00000 0.12325 0.00000
17 8D+2 0.00000 -0.02122 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.15893
19 2 O 1S 0.05943 -0.02381 0.00000 -0.00396 0.00000
20 2S -0.12826 0.05116 0.00000 0.01373 0.00000
21 3S -0.24420 0.08632 0.00000 0.01567 0.00000
22 4PX 0.00000 0.00000 0.31380 0.00000 0.42061
23 4PY -0.24722 0.27856 0.00000 0.33288 0.00000
24 4PZ 0.27624 0.19095 0.00000 0.30495 0.00000
25 5PX 0.00000 0.00000 0.21485 0.00000 0.34568
26 5PY -0.13742 0.18703 0.00000 0.23940 0.00000
27 5PZ 0.17470 0.12380 0.00000 0.23839 0.00000
28 6D 0 0.00443 0.01543 0.00000 0.01759 0.00000
29 6D+1 0.00000 0.00000 0.01249 0.00000 0.01196
30 6D-1 -0.01733 -0.00191 0.00000 -0.00667 0.00000
31 6D+2 -0.00725 0.01485 0.00000 0.01196 0.00000
32 6D-2 0.00000 0.00000 -0.02159 0.00000 -0.01953
33 3 O 1S -0.05943 -0.02381 0.00000 0.00396 0.00000
34 2S 0.12826 0.05116 0.00000 -0.01373 0.00000
35 3S 0.24420 0.08632 0.00000 -0.01567 0.00000
36 4PX 0.00000 0.00000 0.31380 0.00000 -0.42061
37 4PY -0.24722 -0.27856 0.00000 0.33288 0.00000
38 4PZ -0.27624 0.19095 0.00000 -0.30495 0.00000
39 5PX 0.00000 0.00000 0.21485 0.00000 -0.34568
40 5PY -0.13742 -0.18703 0.00000 0.23940 0.00000
41 5PZ -0.17470 0.12380 0.00000 -0.23839 0.00000
42 6D 0 -0.00443 0.01543 0.00000 -0.01759 0.00000
43 6D+1 0.00000 0.00000 0.01249 0.00000 -0.01196
44 6D-1 -0.01733 0.00191 0.00000 -0.00667 0.00000
45 6D+2 0.00725 0.01485 0.00000 -0.01196 0.00000
46 6D-2 0.00000 0.00000 0.02159 0.00000 -0.01953
16 17 18 19 20
(A1)--O (B1)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- -0.48275 0.01980 0.24265 0.24931 0.58272
1 1 S 1S 0.02075 0.00000 0.01867 0.00000 -0.08515
2 2S -0.10273 0.00000 -0.15579 0.00000 -0.18603
3 3S 0.10363 0.00000 0.00534 0.00000 -1.46404
4 4S 0.50451 0.00000 1.24567 0.00000 1.72235
5 5PX 0.00000 -0.19292 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.11437 0.00000
7 5PZ -0.13668 0.00000 0.10552 0.00000 0.18193
8 6PX 0.00000 0.46614 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.26065 0.00000
10 6PZ 0.33740 0.00000 -0.25209 0.00000 -0.74114
11 7PX 0.00000 0.62105 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 1.47714 0.00000
13 7PZ 0.14489 0.00000 -1.08211 0.00000 0.61422
14 8D 0 0.09656 0.00000 -0.08559 0.00000 0.05955
15 8D+1 0.00000 0.08527 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.16543 0.00000
17 8D+2 0.12804 0.00000 0.19976 0.00000 0.09358
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00301 0.00000 0.06001 0.05593 0.00989
20 2S -0.00056 0.00000 -0.08338 -0.05240 -0.03688
21 3S -0.03100 0.00000 -0.66309 -0.75806 -0.14991
22 4PX 0.00000 -0.31270 0.00000 0.00000 0.00000
23 4PY 0.06836 0.00000 0.25696 0.03654 -0.02484
24 4PZ -0.37054 0.00000 0.02607 -0.20579 0.05171
25 5PX 0.00000 -0.37155 0.00000 0.00000 0.00000
26 5PY 0.04804 0.00000 0.48507 0.15517 0.04890
27 5PZ -0.29642 0.00000 0.02631 -0.35197 -0.06282
28 6D 0 -0.00409 0.00000 -0.00504 0.00465 -0.01109
29 6D+1 0.00000 0.00023 0.00000 0.00000 0.00000
30 6D-1 0.01238 0.00000 0.00764 0.00615 0.02218
31 6D+2 0.00444 0.00000 0.00900 0.00654 0.00565
32 6D-2 0.00000 0.00158 0.00000 0.00000 0.00000
33 3 O 1S 0.00301 0.00000 0.06001 -0.05593 0.00989
34 2S -0.00056 0.00000 -0.08338 0.05240 -0.03688
35 3S -0.03100 0.00000 -0.66309 0.75806 -0.14991
36 4PX 0.00000 -0.31270 0.00000 0.00000 0.00000
37 4PY -0.06836 0.00000 -0.25696 0.03654 0.02484
38 4PZ -0.37054 0.00000 0.02607 0.20579 0.05171
39 5PX 0.00000 -0.37155 0.00000 0.00000 0.00000
40 5PY -0.04804 0.00000 -0.48507 0.15517 -0.04890
41 5PZ -0.29642 0.00000 0.02631 0.35197 -0.06282
42 6D 0 -0.00409 0.00000 -0.00504 -0.00465 -0.01109
43 6D+1 0.00000 0.00023 0.00000 0.00000 0.00000
44 6D-1 -0.01238 0.00000 -0.00764 0.00615 -0.02218
45 6D+2 0.00444 0.00000 0.00900 -0.00654 0.00565
46 6D-2 0.00000 -0.00158 0.00000 0.00000 0.00000
21 22 23 24 25
(B1)--V (A1)--V (B2)--V (B1)--V (A1)--V
Eigenvalues -- 0.58653 0.63417 0.68379 0.77337 0.80080
1 1 S 1S 0.00000 -0.06828 0.00000 0.00000 -0.00426
2 2S 0.00000 -0.16279 0.00000 0.00000 -0.05720
3 3S 0.00000 -1.18396 0.00000 0.00000 -0.14277
4 4S 0.00000 1.72518 0.00000 0.00000 0.69319
5 5PX 0.29196 0.00000 0.00000 -0.07273 0.00000
6 5PY 0.00000 0.00000 0.27458 0.00000 0.00000
7 5PZ 0.00000 -0.22159 0.00000 0.00000 -0.01963
8 6PX -1.17660 0.00000 0.00000 0.31949 0.00000
9 6PY 0.00000 0.00000 -1.03214 0.00000 0.00000
10 6PZ 0.00000 0.85329 0.00000 0.00000 0.09475
11 7PX 1.19925 0.00000 0.00000 -0.47151 0.00000
12 7PY 0.00000 0.00000 1.53490 0.00000 0.00000
13 7PZ 0.00000 -1.11043 0.00000 0.00000 -0.57315
14 8D 0 0.00000 -0.25554 0.00000 0.00000 0.90357
15 8D+1 0.24787 0.00000 0.00000 0.97063 0.00000
16 8D-1 0.00000 0.00000 -0.57074 0.00000 0.00000
17 8D+2 0.00000 -0.31102 0.00000 0.00000 -0.39981
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 0.00910 0.00849 0.00000 0.02371
20 2S 0.00000 0.04675 0.06871 0.00000 -0.07209
21 3S 0.00000 -0.60793 -0.69417 0.00000 -0.32739
22 4PX 0.01345 0.00000 0.00000 0.18286 0.00000
23 4PY 0.00000 -0.21362 -0.19180 0.00000 0.08915
24 4PZ 0.00000 0.08283 0.12593 0.00000 0.19735
25 5PX -0.07599 0.00000 0.00000 0.13488 0.00000
26 5PY 0.00000 0.13494 0.13621 0.00000 0.27080
27 5PZ 0.00000 -0.06293 -0.09051 0.00000 -0.01241
28 6D 0 0.00000 0.02292 -0.01224 0.00000 -0.00118
29 6D+1 -0.00998 0.00000 0.00000 0.01493 0.00000
30 6D-1 0.00000 0.02334 0.04494 0.00000 0.03388
31 6D+2 0.00000 0.04201 0.02539 0.00000 -0.01548
32 6D-2 0.02795 0.00000 0.00000 0.02387 0.00000
33 3 O 1S 0.00000 0.00910 -0.00849 0.00000 0.02371
34 2S 0.00000 0.04675 -0.06871 0.00000 -0.07209
35 3S 0.00000 -0.60793 0.69417 0.00000 -0.32739
36 4PX 0.01345 0.00000 0.00000 0.18286 0.00000
37 4PY 0.00000 0.21362 -0.19180 0.00000 -0.08915
38 4PZ 0.00000 0.08283 -0.12593 0.00000 0.19735
39 5PX -0.07599 0.00000 0.00000 0.13488 0.00000
40 5PY 0.00000 -0.13494 0.13621 0.00000 -0.27080
41 5PZ 0.00000 -0.06293 0.09051 0.00000 -0.01241
42 6D 0 0.00000 0.02292 0.01224 0.00000 -0.00118
43 6D+1 -0.00998 0.00000 0.00000 0.01493 0.00000
44 6D-1 0.00000 -0.02334 0.04494 0.00000 -0.03388
45 6D+2 0.00000 0.04201 -0.02539 0.00000 -0.01548
46 6D-2 -0.02795 0.00000 0.00000 -0.02387 0.00000
26 27 28 29 30
(A2)--V (A1)--V (B2)--V (A1)--V (A2)--V
Eigenvalues -- 0.82490 0.98774 1.01041 1.21589 1.22332
1 1 S 1S 0.00000 0.02490 0.00000 -0.00610 0.00000
2 2S 0.00000 -0.00968 0.00000 -0.01317 0.00000
3 3S 0.00000 0.35483 0.00000 -0.10624 0.00000
4 4S 0.00000 1.31944 0.00000 0.10655 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.18570 0.00000 0.00000
7 5PZ 0.00000 0.12187 0.00000 -0.02759 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 1.01819 0.00000 0.00000
10 6PZ 0.00000 -0.65229 0.00000 0.11343 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.38231 0.00000 0.00000
13 7PZ 0.00000 -0.14224 0.00000 -0.58434 0.00000
14 8D 0 0.00000 -0.32223 0.00000 0.35552 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.79444 0.00000 0.00000
17 8D+2 0.00000 -0.85644 0.00000 0.16846 0.00000
18 8D-2 1.03236 0.00000 0.00000 0.00000 -0.26672
19 2 O 1S 0.00000 0.06354 0.06390 0.00598 0.00000
20 2S 0.00000 -0.16391 -0.17192 -0.10181 0.00000
21 3S 0.00000 -0.70186 -0.62878 0.02419 0.00000
22 4PX -0.21856 0.00000 0.00000 0.00000 -0.67075
23 4PY 0.00000 -0.21470 -0.14738 -0.39302 0.00000
24 4PZ 0.00000 -0.00739 0.13865 -0.49697 0.00000
25 5PX -0.20089 0.00000 0.00000 0.00000 0.81669
26 5PY 0.00000 0.89757 0.97507 0.46348 0.00000
27 5PZ 0.00000 -0.59026 -0.54373 0.78212 0.00000
28 6D 0 0.00000 0.01822 -0.01232 -0.02951 0.00000
29 6D+1 0.03431 0.00000 0.00000 0.00000 -0.01919
30 6D-1 0.00000 -0.01415 -0.01490 0.02523 0.00000
31 6D+2 0.00000 -0.00188 -0.01272 -0.00954 0.00000
32 6D-2 -0.02678 0.00000 0.00000 0.00000 0.02968
33 3 O 1S 0.00000 0.06354 -0.06390 0.00598 0.00000
34 2S 0.00000 -0.16391 0.17192 -0.10181 0.00000
35 3S 0.00000 -0.70186 0.62878 0.02419 0.00000
36 4PX 0.21856 0.00000 0.00000 0.00000 0.67075
37 4PY 0.00000 0.21470 -0.14738 0.39302 0.00000
38 4PZ 0.00000 -0.00739 -0.13865 -0.49697 0.00000
39 5PX 0.20089 0.00000 0.00000 0.00000 -0.81669
40 5PY 0.00000 -0.89757 0.97507 -0.46348 0.00000
41 5PZ 0.00000 -0.59026 0.54373 0.78212 0.00000
42 6D 0 0.00000 0.01822 0.01232 -0.02951 0.00000
43 6D+1 -0.03431 0.00000 0.00000 0.00000 0.01919
44 6D-1 0.00000 0.01415 -0.01490 -0.02523 0.00000
45 6D+2 0.00000 -0.00188 0.01272 -0.00954 0.00000
46 6D-2 -0.02678 0.00000 0.00000 0.00000 0.02968
31 32 33 34 35
(B1)--V (B2)--V (A1)--V (B2)--V (B2)--V
Eigenvalues -- 1.30294 1.30370 1.36002 1.53844 1.91557
1 1 S 1S 0.00000 0.00000 0.00757 0.00000 0.00000
2 2S 0.00000 0.00000 0.18170 0.00000 0.00000
3 3S 0.00000 0.00000 0.40713 0.00000 0.00000
4 4S 0.00000 0.00000 -0.42538 0.00000 0.00000
5 5PX -0.02127 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.03982 0.00000 0.10731 0.02662
7 5PZ 0.00000 0.00000 -0.06060 0.00000 0.00000
8 6PX 0.07710 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.15401 0.00000 -0.24303 -0.41345
10 6PZ 0.00000 0.00000 0.10396 0.00000 0.00000
11 7PX -0.62689 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -0.31976 0.00000 -0.67162 -1.27189
13 7PZ 0.00000 0.00000 0.13422 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.14325 0.00000 0.00000
15 8D+1 0.24327 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.27486 0.00000 0.90224 0.26470
17 8D+2 0.00000 0.00000 0.72256 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 -0.00332 -0.01625 -0.02686 0.00971
20 2S 0.00000 0.11385 0.10646 -0.00960 -1.30863
21 3S 0.00000 -0.10692 0.21648 0.66249 2.16335
22 4PX -0.67640 0.00000 0.00000 0.00000 0.00000
23 4PY 0.00000 -0.19922 -0.50763 -0.68381 0.03928
24 4PZ 0.00000 -0.63545 0.44777 0.17139 -0.12570
25 5PX 0.93863 0.00000 0.00000 0.00000 0.00000
26 5PY 0.00000 0.41348 0.39111 0.32588 -0.48314
27 5PZ 0.00000 0.74726 -0.28708 0.02789 0.54828
28 6D 0 0.00000 -0.02957 -0.04277 0.04395 -0.01288
29 6D+1 -0.01570 0.00000 0.00000 0.00000 0.00000
30 6D-1 0.00000 0.01241 -0.01885 0.00393 0.09095
31 6D+2 0.00000 -0.02561 -0.01858 -0.00364 0.06265
32 6D-2 0.03799 0.00000 0.00000 0.00000 0.00000
33 3 O 1S 0.00000 0.00332 -0.01625 0.02686 -0.00971
34 2S 0.00000 -0.11385 0.10646 0.00960 1.30863
35 3S 0.00000 0.10692 0.21648 -0.66249 -2.16335
36 4PX -0.67640 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00000 -0.19922 0.50763 -0.68381 0.03928
38 4PZ 0.00000 0.63545 0.44777 -0.17139 0.12570
39 5PX 0.93863 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 0.41348 -0.39111 0.32588 -0.48314
41 5PZ 0.00000 -0.74726 -0.28708 -0.02789 -0.54828
42 6D 0 0.00000 0.02957 -0.04277 -0.04395 0.01288
43 6D+1 -0.01570 0.00000 0.00000 0.00000 0.00000
44 6D-1 0.00000 0.01241 0.01885 0.00393 0.09095
45 6D+2 0.00000 0.02561 -0.01858 0.00364 -0.06265
46 6D-2 -0.03799 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
(A1)--V (A2)--V (B2)--V (B1)--V (A1)--V
Eigenvalues -- 2.06646 2.89329 2.89573 2.90217 2.92413
1 1 S 1S -0.00939 0.00000 0.00000 0.00000 0.00261
2 2S -0.14248 0.00000 0.00000 0.00000 0.01314
3 3S -0.30827 0.00000 0.00000 0.00000 0.05991
4 4S 2.63440 0.00000 0.00000 0.00000 -0.05702
5 5PX 0.00000 0.00000 0.00000 0.02036 0.00000
6 5PY 0.00000 0.00000 0.00657 0.00000 0.00000
7 5PZ 0.03068 0.00000 0.00000 0.00000 0.00402
8 6PX 0.00000 0.00000 0.00000 -0.07008 0.00000
9 6PY 0.00000 0.00000 -0.00663 0.00000 0.00000
10 6PZ -0.30504 0.00000 0.00000 0.00000 -0.02663
11 7PX 0.00000 0.00000 0.00000 -0.02155 0.00000
12 7PY 0.00000 0.00000 -0.04493 0.00000 0.00000
13 7PZ -1.10499 0.00000 0.00000 0.00000 0.02511
14 8D 0 0.04263 0.00000 0.00000 0.00000 -0.05620
15 8D+1 0.00000 0.00000 0.00000 -0.01760 0.00000
16 8D-1 0.00000 0.00000 -0.03537 0.00000 0.00000
17 8D+2 -0.45031 0.00000 0.00000 0.00000 0.10528
18 8D-2 0.00000 0.02807 0.00000 0.00000 0.00000
19 2 O 1S 0.00655 0.00000 -0.00071 0.00000 -0.00153
20 2S 1.34289 0.00000 0.00378 0.00000 0.02574
21 3S -2.54427 0.00000 0.00665 0.00000 0.00749
22 4PX 0.00000 0.01442 0.00000 -0.02517 0.00000
23 4PY -0.06151 0.00000 -0.02963 0.00000 -0.03192
24 4PZ -0.06767 0.00000 -0.02532 0.00000 0.01186
25 5PX 0.00000 -0.01950 0.00000 0.03453 0.00000
26 5PY 0.88009 0.00000 0.04630 0.00000 0.02093
27 5PZ -0.19014 0.00000 0.03588 0.00000 -0.00648
28 6D 0 -0.04564 0.00000 -0.21067 0.00000 0.48701
29 6D+1 0.00000 0.51045 0.00000 0.69807 0.00000
30 6D-1 -0.08014 0.00000 -0.39771 0.00000 0.32175
31 6D+2 -0.11337 0.00000 0.54624 0.00000 -0.40037
32 6D-2 0.00000 0.48974 0.00000 0.11826 0.00000
33 3 O 1S 0.00655 0.00000 0.00071 0.00000 -0.00153
34 2S 1.34289 0.00000 -0.00378 0.00000 0.02574
35 3S -2.54427 0.00000 -0.00665 0.00000 0.00749
36 4PX 0.00000 -0.01442 0.00000 -0.02517 0.00000
37 4PY 0.06151 0.00000 -0.02963 0.00000 0.03192
38 4PZ -0.06767 0.00000 0.02532 0.00000 0.01186
39 5PX 0.00000 0.01950 0.00000 0.03453 0.00000
40 5PY -0.88009 0.00000 0.04630 0.00000 -0.02093
41 5PZ -0.19014 0.00000 -0.03588 0.00000 -0.00648
42 6D 0 -0.04564 0.00000 0.21067 0.00000 0.48701
43 6D+1 0.00000 -0.51045 0.00000 0.69807 0.00000
44 6D-1 0.08014 0.00000 -0.39771 0.00000 -0.32175
45 6D+2 -0.11337 0.00000 -0.54624 0.00000 -0.40037
46 6D-2 0.00000 0.48974 0.00000 -0.11826 0.00000
41 42 43 44 45
(B2)--V (B1)--V (A2)--V (A1)--V (A1)--V
Eigenvalues -- 2.96947 3.06429 3.14582 3.29360 3.59923
1 1 S 1S 0.00000 0.00000 0.00000 0.00267 -0.04087
2 2S 0.00000 0.00000 0.00000 -0.00617 0.02022
3 3S 0.00000 0.00000 0.00000 0.03859 -0.61110
4 4S 0.00000 0.00000 0.00000 0.29368 -1.23205
5 5PX 0.00000 -0.05265 0.00000 0.00000 0.00000
6 5PY 0.02891 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.05486 -0.10414
8 6PX 0.00000 0.17531 0.00000 0.00000 0.00000
9 6PY -0.14429 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 -0.22230 0.63917
11 7PX 0.00000 0.13433 0.00000 0.00000 0.00000
12 7PY -0.00268 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 -0.28892 0.33743
14 8D 0 0.00000 0.00000 0.00000 0.42700 0.14314
15 8D+1 0.00000 -0.27641 0.00000 0.00000 0.00000
16 8D-1 -0.26117 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.18292 0.60278
18 8D-2 0.00000 0.00000 0.44276 0.00000 0.00000
19 2 O 1S 0.00185 0.00000 0.00000 0.00321 -0.02900
20 2S -0.09985 0.00000 0.00000 0.19189 -0.54191
21 3S 0.06584 0.00000 0.00000 -0.33342 1.37048
22 4PX 0.00000 0.06710 0.04477 0.00000 0.00000
23 4PY 0.03125 0.00000 0.00000 -0.07300 0.01539
24 4PZ -0.07894 0.00000 0.00000 -0.01788 0.00409
25 5PX 0.00000 -0.17041 -0.16384 0.00000 0.00000
26 5PY -0.00001 0.00000 0.00000 0.24985 -0.68325
27 5PZ 0.11421 0.00000 0.00000 0.15038 0.39777
28 6D 0 0.66578 0.00000 0.00000 0.54429 0.01704
29 6D+1 0.00000 -0.12833 -0.50855 0.00000 0.00000
30 6D-1 -0.25122 0.00000 0.00000 -0.32730 -0.63481
31 6D+2 0.08237 0.00000 0.00000 0.40159 -0.49166
32 6D-2 0.00000 0.71758 0.54042 0.00000 0.00000
33 3 O 1S -0.00185 0.00000 0.00000 0.00321 -0.02900
34 2S 0.09985 0.00000 0.00000 0.19189 -0.54191
35 3S -0.06584 0.00000 0.00000 -0.33342 1.37048
36 4PX 0.00000 0.06710 -0.04477 0.00000 0.00000
37 4PY 0.03125 0.00000 0.00000 0.07300 -0.01539
38 4PZ 0.07894 0.00000 0.00000 -0.01788 0.00409
39 5PX 0.00000 -0.17041 0.16384 0.00000 0.00000
40 5PY -0.00001 0.00000 0.00000 -0.24985 0.68325
41 5PZ -0.11421 0.00000 0.00000 0.15038 0.39777
42 6D 0 -0.66578 0.00000 0.00000 0.54429 0.01704
43 6D+1 0.00000 -0.12833 0.50855 0.00000 0.00000
44 6D-1 -0.25122 0.00000 0.00000 0.32730 0.63481
45 6D+2 -0.08237 0.00000 0.00000 0.40159 -0.49166
46 6D-2 0.00000 -0.71758 0.54042 0.00000 0.00000
46
(B2)--V
Eigenvalues -- 3.69902
1 1 S 1S 0.00000
2 2S 0.00000
3 3S 0.00000
4 4S 0.00000
5 5PX 0.00000
6 5PY 0.19383
7 5PZ 0.00000
8 6PX 0.00000
9 6PY -1.12593
10 6PZ 0.00000
11 7PX 0.00000
12 7PY -0.50968
13 7PZ 0.00000
14 8D 0 0.00000
15 8D+1 0.00000
16 8D-1 0.71264
17 8D+2 0.00000
18 8D-2 0.00000
19 2 O 1S -0.03091
20 2S -0.43516
21 3S 1.24061
22 4PX 0.00000
23 4PY -0.05339
24 4PZ 0.01641
25 5PX 0.00000
26 5PY -0.62814
27 5PZ 0.37888
28 6D 0 -0.18244
29 6D+1 0.00000
30 6D-1 -0.61438
31 6D+2 -0.53067
32 6D-2 0.00000
33 3 O 1S 0.03091
34 2S 0.43516
35 3S -1.24061
36 4PX 0.00000
37 4PY -0.05339
38 4PZ -0.01641
39 5PX 0.00000
40 5PY -0.62814
41 5PZ -0.37888
42 6D 0 0.18244
43 6D+1 0.00000
44 6D-1 -0.61438
45 6D+2 0.53067
46 6D-2 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08451
2 2S -0.31111 1.14864
3 3S 0.03508 -0.11429 0.30358
4 4S 0.03591 -0.14058 0.21786 0.38497
5 5PX 0.00000 0.00000 0.00000 0.00000 1.02352
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00364 0.01839 -0.01816 -0.10331 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.05946
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00959 -0.04842 0.04550 0.25413 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.04228
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00925 -0.03797 0.05770 0.12953 0.00000
14 8D 0 0.00115 -0.00613 0.00500 0.03464 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01096
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00108 -0.00766 0.00193 0.05809 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S -0.00019 0.00188 0.00367 0.01459 0.00000
20 2S 0.00005 -0.00308 -0.01112 -0.02483 0.00000
21 3S -0.00615 0.01723 -0.05810 -0.06339 0.00000
22 4PX 0.00000 0.00000 0.00000 0.00000 -0.05453
23 4PY -0.01101 0.03031 -0.08783 0.02840 0.00000
24 4PZ 0.00346 -0.00172 0.03779 -0.10924 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 -0.03750
26 5PY -0.00551 0.01435 -0.04360 0.02796 0.00000
27 5PZ -0.00076 0.01052 0.00386 -0.10736 0.00000
28 6D 0 -0.00022 0.00067 -0.00174 0.00008 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00210
30 6D-1 -0.00092 0.00287 -0.00675 0.00169 0.00000
31 6D+2 -0.00074 0.00229 -0.00551 0.00189 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00365
33 3 O 1S -0.00019 0.00188 0.00367 0.01459 0.00000
34 2S 0.00005 -0.00308 -0.01112 -0.02483 0.00000
35 3S -0.00615 0.01723 -0.05810 -0.06339 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 -0.05453
37 4PY 0.01101 -0.03031 0.08783 -0.02840 0.00000
38 4PZ 0.00346 -0.00172 0.03779 -0.10924 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 -0.03750
40 5PY 0.00551 -0.01435 0.04360 -0.02796 0.00000
41 5PZ -0.00076 0.01052 0.00386 -0.10736 0.00000
42 6D 0 -0.00022 0.00067 -0.00174 0.00008 0.00000
43 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00210
44 6D-1 0.00092 -0.00287 0.00675 -0.00169 0.00000
45 6D+2 -0.00074 0.00229 -0.00551 0.00189 0.00000
46 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00365
6 7 8 9 10
6 5PY 1.03398
7 5PZ 0.00000 1.04563
8 6PX 0.00000 0.00000 0.16057
9 6PY -0.08115 0.00000 0.00000 0.20575
10 6PZ 0.00000 -0.11204 0.00000 0.00000 0.28377
11 7PX 0.00000 0.00000 0.09572 0.00000 0.00000
12 7PY -0.01302 0.00000 0.00000 0.02784 0.00000
13 7PZ 0.00000 -0.05121 0.00000 0.00000 0.12113
14 8D 0 0.00000 -0.00272 0.00000 0.00000 0.00671
15 8D+1 0.00000 0.00000 -0.02603 0.00000 0.00000
16 8D-1 0.02104 0.00000 0.00000 -0.05006 0.00000
17 8D+2 0.00000 -0.01717 0.00000 0.00000 0.04070
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00809 -0.00724 0.00000 -0.01257 0.01345
20 2S -0.01718 0.01482 0.00000 0.02602 -0.02687
21 3S 0.00083 0.01689 0.00000 -0.01873 -0.03214
22 4PX 0.00000 0.00000 0.12570 0.00000 0.00000
23 4PY 0.05152 -0.05455 0.00000 -0.12629 0.12829
24 4PZ -0.04565 0.01669 0.00000 0.10319 -0.04604
25 5PX 0.00000 0.00000 0.08606 0.00000 0.00000
26 5PY 0.02784 -0.03670 0.00000 -0.06853 0.08599
27 5PZ -0.02704 0.01828 0.00000 0.05995 -0.04888
28 6D 0 -0.00056 -0.00206 0.00000 0.00111 0.00496
29 6D+1 0.00000 0.00000 0.00500 0.00000 0.00000
30 6D-1 0.00319 -0.00135 0.00000 -0.00838 0.00379
31 6D+2 0.00163 -0.00316 0.00000 -0.00461 0.00794
32 6D-2 0.00000 0.00000 -0.00865 0.00000 0.00000
33 3 O 1S -0.00809 -0.00724 0.00000 0.01257 0.01345
34 2S 0.01718 0.01482 0.00000 -0.02602 -0.02687
35 3S -0.00083 0.01689 0.00000 0.01873 -0.03214
36 4PX 0.00000 0.00000 0.12570 0.00000 0.00000
37 4PY 0.05152 0.05455 0.00000 -0.12629 -0.12829
38 4PZ 0.04565 0.01669 0.00000 -0.10319 -0.04604
39 5PX 0.00000 0.00000 0.08606 0.00000 0.00000
40 5PY 0.02784 0.03670 0.00000 -0.06853 -0.08599
41 5PZ 0.02704 0.01828 0.00000 -0.05995 -0.04888
42 6D 0 0.00056 -0.00206 0.00000 -0.00111 0.00496
43 6D+1 0.00000 0.00000 0.00500 0.00000 0.00000
44 6D-1 0.00319 0.00135 0.00000 -0.00838 -0.00379
45 6D+2 -0.00163 -0.00316 0.00000 0.00461 0.00794
46 6D-2 0.00000 0.00000 0.00865 0.00000 0.00000
11 12 13 14 15
11 7PX 0.05711
12 7PY 0.00000 0.00970
13 7PZ 0.00000 0.00000 0.05697
14 8D 0 0.00000 0.00000 0.00208 0.01419
15 8D+1 -0.01553 0.00000 0.00000 0.00000 0.00422
16 8D-1 0.00000 0.00189 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.01530 0.01426 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 -0.00118 0.00272 0.00309 0.00000
20 2S 0.00000 0.00495 -0.00746 -0.00585 0.00000
21 3S 0.00000 -0.00180 -0.01442 -0.01111 0.00000
22 4PX 0.07499 0.00000 0.00000 0.00000 -0.02039
23 4PY 0.00000 0.00639 0.04308 -0.01155 0.00000
24 4PZ 0.00000 0.03945 -0.01024 -0.04962 0.00000
25 5PX 0.05134 0.00000 0.00000 0.00000 -0.01396
26 5PY 0.00000 0.00801 0.03095 -0.00778 0.00000
27 5PZ 0.00000 0.02766 -0.01675 -0.03742 0.00000
28 6D 0 0.00000 0.00153 0.00192 -0.00142 0.00000
29 6D+1 0.00299 0.00000 0.00000 0.00000 -0.00081
30 6D-1 0.00000 -0.00180 0.00053 0.00144 0.00000
31 6D+2 0.00000 0.00022 0.00255 -0.00049 0.00000
32 6D-2 -0.00516 0.00000 0.00000 0.00000 0.00140
33 3 O 1S 0.00000 0.00118 0.00272 0.00309 0.00000
34 2S 0.00000 -0.00495 -0.00746 -0.00585 0.00000
35 3S 0.00000 0.00180 -0.01442 -0.01111 0.00000
36 4PX 0.07499 0.00000 0.00000 0.00000 -0.02039
37 4PY 0.00000 0.00639 -0.04308 0.01155 0.00000
38 4PZ 0.00000 -0.03945 -0.01024 -0.04962 0.00000
39 5PX 0.05134 0.00000 0.00000 0.00000 -0.01396
40 5PY 0.00000 0.00801 -0.03095 0.00778 0.00000
41 5PZ 0.00000 -0.02766 -0.01675 -0.03742 0.00000
42 6D 0 0.00000 -0.00153 0.00192 -0.00142 0.00000
43 6D+1 0.00299 0.00000 0.00000 0.00000 -0.00081
44 6D-1 0.00000 -0.00180 -0.00053 -0.00144 0.00000
45 6D+2 0.00000 -0.00022 0.00255 -0.00049 0.00000
46 6D-2 0.00516 0.00000 0.00000 0.00000 -0.00140
16 17 18 19 20
16 8D-1 0.02637
17 8D+2 0.00000 0.01902
18 8D-2 0.00000 0.00000 0.02526
19 2 O 1S 0.00859 0.00728 0.00000 1.04548
20 2S -0.01731 -0.01482 0.00000 -0.09317 0.23088
21 3S -0.00976 -0.02033 0.00000 -0.13130 0.26873
22 4PX 0.00000 0.00000 0.06685 0.00000 0.00000
23 4PY 0.06208 0.00595 0.00000 -0.01768 0.03870
24 4PZ 0.01616 -0.05288 0.00000 0.00861 -0.01865
25 5PX 0.00000 0.00000 0.05494 0.00000 0.00000
26 5PY 0.03970 0.00341 0.00000 -0.01245 0.03229
27 5PZ 0.01695 -0.04091 0.00000 0.00566 -0.01479
28 6D 0 0.00180 -0.00068 0.00000 0.00017 -0.00001
29 6D+1 0.00000 0.00000 0.00190 0.00000 0.00000
30 6D-1 0.00099 0.00205 0.00000 0.00076 -0.00137
31 6D+2 0.00238 0.00071 0.00000 0.00066 -0.00130
32 6D-2 0.00000 0.00000 -0.00310 0.00000 0.00000
33 3 O 1S -0.00859 0.00728 0.00000 0.00042 -0.00051
34 2S 0.01731 -0.01482 0.00000 -0.00051 0.00105
35 3S 0.00976 -0.02033 0.00000 -0.00565 0.01057
36 4PX 0.00000 0.00000 -0.06685 0.00000 0.00000
37 4PY 0.06208 -0.00595 0.00000 0.00420 -0.00851
38 4PZ -0.01616 -0.05288 0.00000 -0.00747 0.01177
39 5PX 0.00000 0.00000 -0.05494 0.00000 0.00000
40 5PY 0.03970 -0.00341 0.00000 0.00119 -0.00296
41 5PZ -0.01695 -0.04091 0.00000 -0.00659 0.01139
42 6D 0 -0.00180 -0.00068 0.00000 0.00004 -0.00003
43 6D+1 0.00000 0.00000 -0.00190 0.00000 0.00000
44 6D-1 0.00099 -0.00205 0.00000 -0.00019 0.00020
45 6D+2 -0.00238 0.00071 0.00000 0.00015 -0.00015
46 6D-2 0.00000 0.00000 -0.00310 0.00000 0.00000
21 22 23 24 25
21 3S 0.33303
22 4PX 0.00000 0.27538
23 4PY 0.09224 0.00000 0.29396
24 4PZ -0.04509 0.00000 0.03218 0.36447
25 5PX 0.00000 0.21282 0.00000 0.00000 0.16566
26 5PY 0.06290 0.00000 0.18891 0.03837 0.00000
27 5PZ -0.02733 0.00000 0.03770 0.26395 0.00000
28 6D 0 0.00026 0.00000 0.00924 0.01078 0.00000
29 6D+1 0.00000 0.00895 0.00000 0.00000 0.00682
30 6D-1 0.00124 0.00000 0.00569 -0.01410 0.00000
31 6D+2 0.00061 0.00000 0.01267 0.00117 0.00000
32 6D-2 0.00000 -0.01499 0.00000 0.00000 -0.01139
33 3 O 1S -0.00565 0.00000 -0.00420 -0.00747 0.00000
34 2S 0.01057 0.00000 0.00851 0.01177 0.00000
35 3S 0.01925 0.00000 0.00315 0.04841 0.00000
36 4PX 0.00000 -0.07844 0.00000 0.00000 -0.07798
37 4PY -0.00315 0.00000 0.05903 0.02735 0.00000
38 4PZ 0.04841 0.00000 -0.02735 0.02064 0.00000
39 5PX 0.00000 -0.07798 0.00000 0.00000 -0.07333
40 5PY -0.00073 0.00000 0.04113 0.02968 0.00000
41 5PZ 0.03849 0.00000 -0.03202 0.02007 0.00000
42 6D 0 0.00121 0.00000 -0.00014 -0.00251 0.00000
43 6D+1 0.00000 -0.00111 0.00000 0.00000 -0.00145
44 6D-1 0.00162 0.00000 -0.00039 -0.00043 0.00000
45 6D+2 0.00001 0.00000 0.00041 -0.00158 0.00000
46 6D-2 0.00000 -0.00144 0.00000 0.00000 -0.00211
26 27 28 29 30
26 5PY 0.12371
27 5PZ 0.03546 0.19483
28 6D 0 0.00652 0.00798 0.00060
29 6D+1 0.00000 0.00000 0.00000 0.00030
30 6D-1 0.00259 -0.00951 -0.00023 0.00000 0.00081
31 6D+2 0.00800 0.00142 0.00043 0.00000 0.00031
32 6D-2 0.00000 0.00000 0.00000 -0.00050 0.00000
33 3 O 1S -0.00119 -0.00659 0.00004 0.00000 0.00019
34 2S 0.00296 0.01139 -0.00003 0.00000 -0.00020
35 3S 0.00073 0.03849 0.00121 0.00000 -0.00162
36 4PX 0.00000 0.00000 0.00000 -0.00111 0.00000
37 4PY 0.04113 0.03202 0.00014 0.00000 -0.00039
38 4PZ -0.02968 0.02007 -0.00251 0.00000 0.00043
39 5PX 0.00000 0.00000 0.00000 -0.00145 0.00000
40 5PY 0.02949 0.02989 0.00064 0.00000 -0.00067
41 5PZ -0.02989 0.01939 -0.00199 0.00000 0.00006
42 6D 0 -0.00064 -0.00199 -0.00006 0.00000 0.00018
43 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
44 6D-1 -0.00067 -0.00006 -0.00018 0.00000 0.00003
45 6D+2 0.00007 -0.00154 0.00009 0.00000 0.00012
46 6D-2 0.00000 0.00000 0.00000 0.00004 0.00000
31 32 33 34 35
31 6D+2 0.00063
32 6D-2 0.00000 0.00085
33 3 O 1S 0.00015 0.00000 1.04548
34 2S -0.00015 0.00000 -0.09317 0.23088
35 3S 0.00001 0.00000 -0.13130 0.26873 0.33303
36 4PX 0.00000 0.00144 0.00000 0.00000 0.00000
37 4PY -0.00041 0.00000 0.01768 -0.03870 -0.09224
38 4PZ -0.00158 0.00000 0.00861 -0.01865 -0.04509
39 5PX 0.00000 0.00211 0.00000 0.00000 0.00000
40 5PY -0.00007 0.00000 0.01245 -0.03229 -0.06290
41 5PZ -0.00154 0.00000 0.00566 -0.01479 -0.02733
42 6D 0 0.00009 0.00000 0.00017 -0.00001 0.00026
43 6D+1 0.00000 -0.00004 0.00000 0.00000 0.00000
44 6D-1 -0.00012 0.00000 -0.00076 0.00137 -0.00124
45 6D+2 0.00018 0.00000 0.00066 -0.00130 0.00061
46 6D-2 0.00000 -0.00008 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PX 0.27538
37 4PY 0.00000 0.29396
38 4PZ 0.00000 -0.03218 0.36447
39 5PX 0.21282 0.00000 0.00000 0.16566
40 5PY 0.00000 0.18891 -0.03837 0.00000 0.12371
41 5PZ 0.00000 -0.03770 0.26395 0.00000 -0.03546
42 6D 0 0.00000 -0.00924 0.01078 0.00000 -0.00652
43 6D+1 0.00895 0.00000 0.00000 0.00682 0.00000
44 6D-1 0.00000 0.00569 0.01410 0.00000 0.00259
45 6D+2 0.00000 -0.01267 0.00117 0.00000 -0.00800
46 6D-2 0.01499 0.00000 0.00000 0.01139 0.00000
41 42 43 44 45
41 5PZ 0.19483
42 6D 0 0.00798 0.00060
43 6D+1 0.00000 0.00000 0.00030
44 6D-1 0.00951 0.00023 0.00000 0.00081
45 6D+2 0.00142 0.00043 0.00000 -0.00031 0.00063
46 6D-2 0.00000 0.00000 0.00050 0.00000 0.00000
46
46 6D-2 0.00085
Beta Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08451
2 2S -0.31111 1.14864
3 3S 0.03508 -0.11429 0.30358
4 4S 0.03591 -0.14058 0.21786 0.38497
5 5PX 0.00000 0.00000 0.00000 0.00000 1.02352
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00364 0.01839 -0.01816 -0.10331 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.05946
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00959 -0.04842 0.04550 0.25413 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.04228
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00925 -0.03797 0.05770 0.12953 0.00000
14 8D 0 0.00115 -0.00613 0.00500 0.03464 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01096
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00108 -0.00766 0.00193 0.05809 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S -0.00019 0.00188 0.00367 0.01459 0.00000
20 2S 0.00005 -0.00308 -0.01112 -0.02483 0.00000
21 3S -0.00615 0.01723 -0.05810 -0.06339 0.00000
22 4PX 0.00000 0.00000 0.00000 0.00000 -0.05453
23 4PY -0.01101 0.03031 -0.08783 0.02840 0.00000
24 4PZ 0.00346 -0.00172 0.03779 -0.10924 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 -0.03750
26 5PY -0.00551 0.01435 -0.04360 0.02796 0.00000
27 5PZ -0.00076 0.01052 0.00386 -0.10736 0.00000
28 6D 0 -0.00022 0.00067 -0.00174 0.00008 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00210
30 6D-1 -0.00092 0.00287 -0.00675 0.00169 0.00000
31 6D+2 -0.00074 0.00229 -0.00551 0.00189 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00365
33 3 O 1S -0.00019 0.00188 0.00367 0.01459 0.00000
34 2S 0.00005 -0.00308 -0.01112 -0.02483 0.00000
35 3S -0.00615 0.01723 -0.05810 -0.06339 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 -0.05453
37 4PY 0.01101 -0.03031 0.08783 -0.02840 0.00000
38 4PZ 0.00346 -0.00172 0.03779 -0.10924 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 -0.03750
40 5PY 0.00551 -0.01435 0.04360 -0.02796 0.00000
41 5PZ -0.00076 0.01052 0.00386 -0.10736 0.00000
42 6D 0 -0.00022 0.00067 -0.00174 0.00008 0.00000
43 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00210
44 6D-1 0.00092 -0.00287 0.00675 -0.00169 0.00000
45 6D+2 -0.00074 0.00229 -0.00551 0.00189 0.00000
46 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00365
6 7 8 9 10
6 5PY 1.03398
7 5PZ 0.00000 1.04563
8 6PX 0.00000 0.00000 0.16057
9 6PY -0.08115 0.00000 0.00000 0.20575
10 6PZ 0.00000 -0.11204 0.00000 0.00000 0.28377
11 7PX 0.00000 0.00000 0.09572 0.00000 0.00000
12 7PY -0.01302 0.00000 0.00000 0.02784 0.00000
13 7PZ 0.00000 -0.05121 0.00000 0.00000 0.12113
14 8D 0 0.00000 -0.00272 0.00000 0.00000 0.00671
15 8D+1 0.00000 0.00000 -0.02603 0.00000 0.00000
16 8D-1 0.02104 0.00000 0.00000 -0.05006 0.00000
17 8D+2 0.00000 -0.01717 0.00000 0.00000 0.04070
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00809 -0.00724 0.00000 -0.01257 0.01345
20 2S -0.01718 0.01482 0.00000 0.02602 -0.02687
21 3S 0.00083 0.01689 0.00000 -0.01873 -0.03214
22 4PX 0.00000 0.00000 0.12570 0.00000 0.00000
23 4PY 0.05152 -0.05455 0.00000 -0.12629 0.12829
24 4PZ -0.04565 0.01669 0.00000 0.10319 -0.04604
25 5PX 0.00000 0.00000 0.08606 0.00000 0.00000
26 5PY 0.02784 -0.03670 0.00000 -0.06853 0.08599
27 5PZ -0.02704 0.01828 0.00000 0.05995 -0.04888
28 6D 0 -0.00056 -0.00206 0.00000 0.00111 0.00496
29 6D+1 0.00000 0.00000 0.00500 0.00000 0.00000
30 6D-1 0.00319 -0.00135 0.00000 -0.00838 0.00379
31 6D+2 0.00163 -0.00316 0.00000 -0.00461 0.00794
32 6D-2 0.00000 0.00000 -0.00865 0.00000 0.00000
33 3 O 1S -0.00809 -0.00724 0.00000 0.01257 0.01345
34 2S 0.01718 0.01482 0.00000 -0.02602 -0.02687
35 3S -0.00083 0.01689 0.00000 0.01873 -0.03214
36 4PX 0.00000 0.00000 0.12570 0.00000 0.00000
37 4PY 0.05152 0.05455 0.00000 -0.12629 -0.12829
38 4PZ 0.04565 0.01669 0.00000 -0.10319 -0.04604
39 5PX 0.00000 0.00000 0.08606 0.00000 0.00000
40 5PY 0.02784 0.03670 0.00000 -0.06853 -0.08599
41 5PZ 0.02704 0.01828 0.00000 -0.05995 -0.04888
42 6D 0 0.00056 -0.00206 0.00000 -0.00111 0.00496
43 6D+1 0.00000 0.00000 0.00500 0.00000 0.00000
44 6D-1 0.00319 0.00135 0.00000 -0.00838 -0.00379
45 6D+2 -0.00163 -0.00316 0.00000 0.00461 0.00794
46 6D-2 0.00000 0.00000 0.00865 0.00000 0.00000
11 12 13 14 15
11 7PX 0.05711
12 7PY 0.00000 0.00970
13 7PZ 0.00000 0.00000 0.05697
14 8D 0 0.00000 0.00000 0.00208 0.01419
15 8D+1 -0.01553 0.00000 0.00000 0.00000 0.00422
16 8D-1 0.00000 0.00189 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.01530 0.01426 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 -0.00118 0.00272 0.00309 0.00000
20 2S 0.00000 0.00495 -0.00746 -0.00585 0.00000
21 3S 0.00000 -0.00180 -0.01442 -0.01111 0.00000
22 4PX 0.07499 0.00000 0.00000 0.00000 -0.02039
23 4PY 0.00000 0.00639 0.04308 -0.01155 0.00000
24 4PZ 0.00000 0.03945 -0.01024 -0.04962 0.00000
25 5PX 0.05134 0.00000 0.00000 0.00000 -0.01396
26 5PY 0.00000 0.00801 0.03095 -0.00778 0.00000
27 5PZ 0.00000 0.02766 -0.01675 -0.03742 0.00000
28 6D 0 0.00000 0.00153 0.00192 -0.00142 0.00000
29 6D+1 0.00299 0.00000 0.00000 0.00000 -0.00081
30 6D-1 0.00000 -0.00180 0.00053 0.00144 0.00000
31 6D+2 0.00000 0.00022 0.00255 -0.00049 0.00000
32 6D-2 -0.00516 0.00000 0.00000 0.00000 0.00140
33 3 O 1S 0.00000 0.00118 0.00272 0.00309 0.00000
34 2S 0.00000 -0.00495 -0.00746 -0.00585 0.00000
35 3S 0.00000 0.00180 -0.01442 -0.01111 0.00000
36 4PX 0.07499 0.00000 0.00000 0.00000 -0.02039
37 4PY 0.00000 0.00639 -0.04308 0.01155 0.00000
38 4PZ 0.00000 -0.03945 -0.01024 -0.04962 0.00000
39 5PX 0.05134 0.00000 0.00000 0.00000 -0.01396
40 5PY 0.00000 0.00801 -0.03095 0.00778 0.00000
41 5PZ 0.00000 -0.02766 -0.01675 -0.03742 0.00000
42 6D 0 0.00000 -0.00153 0.00192 -0.00142 0.00000
43 6D+1 0.00299 0.00000 0.00000 0.00000 -0.00081
44 6D-1 0.00000 -0.00180 -0.00053 -0.00144 0.00000
45 6D+2 0.00000 -0.00022 0.00255 -0.00049 0.00000
46 6D-2 0.00516 0.00000 0.00000 0.00000 -0.00140
16 17 18 19 20
16 8D-1 0.02637
17 8D+2 0.00000 0.01902
18 8D-2 0.00000 0.00000 0.02526
19 2 O 1S 0.00859 0.00728 0.00000 1.04548
20 2S -0.01731 -0.01482 0.00000 -0.09317 0.23088
21 3S -0.00976 -0.02033 0.00000 -0.13130 0.26873
22 4PX 0.00000 0.00000 0.06685 0.00000 0.00000
23 4PY 0.06208 0.00595 0.00000 -0.01768 0.03870
24 4PZ 0.01616 -0.05288 0.00000 0.00861 -0.01865
25 5PX 0.00000 0.00000 0.05494 0.00000 0.00000
26 5PY 0.03970 0.00341 0.00000 -0.01245 0.03229
27 5PZ 0.01695 -0.04091 0.00000 0.00566 -0.01479
28 6D 0 0.00180 -0.00068 0.00000 0.00017 -0.00001
29 6D+1 0.00000 0.00000 0.00190 0.00000 0.00000
30 6D-1 0.00099 0.00205 0.00000 0.00076 -0.00137
31 6D+2 0.00238 0.00071 0.00000 0.00066 -0.00130
32 6D-2 0.00000 0.00000 -0.00310 0.00000 0.00000
33 3 O 1S -0.00859 0.00728 0.00000 0.00042 -0.00051
34 2S 0.01731 -0.01482 0.00000 -0.00051 0.00105
35 3S 0.00976 -0.02033 0.00000 -0.00565 0.01057
36 4PX 0.00000 0.00000 -0.06685 0.00000 0.00000
37 4PY 0.06208 -0.00595 0.00000 0.00420 -0.00851
38 4PZ -0.01616 -0.05288 0.00000 -0.00747 0.01177
39 5PX 0.00000 0.00000 -0.05494 0.00000 0.00000
40 5PY 0.03970 -0.00341 0.00000 0.00119 -0.00296
41 5PZ -0.01695 -0.04091 0.00000 -0.00659 0.01139
42 6D 0 -0.00180 -0.00068 0.00000 0.00004 -0.00003
43 6D+1 0.00000 0.00000 -0.00190 0.00000 0.00000
44 6D-1 0.00099 -0.00205 0.00000 -0.00019 0.00020
45 6D+2 -0.00238 0.00071 0.00000 0.00015 -0.00015
46 6D-2 0.00000 0.00000 -0.00310 0.00000 0.00000
21 22 23 24 25
21 3S 0.33303
22 4PX 0.00000 0.27538
23 4PY 0.09224 0.00000 0.29396
24 4PZ -0.04509 0.00000 0.03218 0.36447
25 5PX 0.00000 0.21282 0.00000 0.00000 0.16566
26 5PY 0.06290 0.00000 0.18891 0.03837 0.00000
27 5PZ -0.02733 0.00000 0.03770 0.26395 0.00000
28 6D 0 0.00026 0.00000 0.00924 0.01078 0.00000
29 6D+1 0.00000 0.00895 0.00000 0.00000 0.00682
30 6D-1 0.00124 0.00000 0.00569 -0.01410 0.00000
31 6D+2 0.00061 0.00000 0.01267 0.00117 0.00000
32 6D-2 0.00000 -0.01499 0.00000 0.00000 -0.01139
33 3 O 1S -0.00565 0.00000 -0.00420 -0.00747 0.00000
34 2S 0.01057 0.00000 0.00851 0.01177 0.00000
35 3S 0.01925 0.00000 0.00315 0.04841 0.00000
36 4PX 0.00000 -0.07844 0.00000 0.00000 -0.07798
37 4PY -0.00315 0.00000 0.05903 0.02735 0.00000
38 4PZ 0.04841 0.00000 -0.02735 0.02064 0.00000
39 5PX 0.00000 -0.07798 0.00000 0.00000 -0.07333
40 5PY -0.00073 0.00000 0.04113 0.02968 0.00000
41 5PZ 0.03849 0.00000 -0.03202 0.02007 0.00000
42 6D 0 0.00121 0.00000 -0.00014 -0.00251 0.00000
43 6D+1 0.00000 -0.00111 0.00000 0.00000 -0.00145
44 6D-1 0.00162 0.00000 -0.00039 -0.00043 0.00000
45 6D+2 0.00001 0.00000 0.00041 -0.00158 0.00000
46 6D-2 0.00000 -0.00144 0.00000 0.00000 -0.00211
26 27 28 29 30
26 5PY 0.12371
27 5PZ 0.03546 0.19483
28 6D 0 0.00652 0.00798 0.00060
29 6D+1 0.00000 0.00000 0.00000 0.00030
30 6D-1 0.00259 -0.00951 -0.00023 0.00000 0.00081
31 6D+2 0.00800 0.00142 0.00043 0.00000 0.00031
32 6D-2 0.00000 0.00000 0.00000 -0.00050 0.00000
33 3 O 1S -0.00119 -0.00659 0.00004 0.00000 0.00019
34 2S 0.00296 0.01139 -0.00003 0.00000 -0.00020
35 3S 0.00073 0.03849 0.00121 0.00000 -0.00162
36 4PX 0.00000 0.00000 0.00000 -0.00111 0.00000
37 4PY 0.04113 0.03202 0.00014 0.00000 -0.00039
38 4PZ -0.02968 0.02007 -0.00251 0.00000 0.00043
39 5PX 0.00000 0.00000 0.00000 -0.00145 0.00000
40 5PY 0.02949 0.02989 0.00064 0.00000 -0.00067
41 5PZ -0.02989 0.01939 -0.00199 0.00000 0.00006
42 6D 0 -0.00064 -0.00199 -0.00006 0.00000 0.00018
43 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
44 6D-1 -0.00067 -0.00006 -0.00018 0.00000 0.00003
45 6D+2 0.00007 -0.00154 0.00009 0.00000 0.00012
46 6D-2 0.00000 0.00000 0.00000 0.00004 0.00000
31 32 33 34 35
31 6D+2 0.00063
32 6D-2 0.00000 0.00085
33 3 O 1S 0.00015 0.00000 1.04548
34 2S -0.00015 0.00000 -0.09317 0.23088
35 3S 0.00001 0.00000 -0.13130 0.26873 0.33303
36 4PX 0.00000 0.00144 0.00000 0.00000 0.00000
37 4PY -0.00041 0.00000 0.01768 -0.03870 -0.09224
38 4PZ -0.00158 0.00000 0.00861 -0.01865 -0.04509
39 5PX 0.00000 0.00211 0.00000 0.00000 0.00000
40 5PY -0.00007 0.00000 0.01245 -0.03229 -0.06290
41 5PZ -0.00154 0.00000 0.00566 -0.01479 -0.02733
42 6D 0 0.00009 0.00000 0.00017 -0.00001 0.00026
43 6D+1 0.00000 -0.00004 0.00000 0.00000 0.00000
44 6D-1 -0.00012 0.00000 -0.00076 0.00137 -0.00124
45 6D+2 0.00018 0.00000 0.00066 -0.00130 0.00061
46 6D-2 0.00000 -0.00008 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PX 0.27538
37 4PY 0.00000 0.29396
38 4PZ 0.00000 -0.03218 0.36447
39 5PX 0.21282 0.00000 0.00000 0.16566
40 5PY 0.00000 0.18891 -0.03837 0.00000 0.12371
41 5PZ 0.00000 -0.03770 0.26395 0.00000 -0.03546
42 6D 0 0.00000 -0.00924 0.01078 0.00000 -0.00652
43 6D+1 0.00895 0.00000 0.00000 0.00682 0.00000
44 6D-1 0.00000 0.00569 0.01410 0.00000 0.00259
45 6D+2 0.00000 -0.01267 0.00117 0.00000 -0.00800
46 6D-2 0.01499 0.00000 0.00000 0.01139 0.00000
41 42 43 44 45
41 5PZ 0.19483
42 6D 0 0.00798 0.00060
43 6D+1 0.00000 0.00000 0.00030
44 6D-1 0.00951 0.00023 0.00000 0.00081
45 6D+2 0.00142 0.00043 0.00000 -0.00031 0.00063
46 6D-2 0.00000 0.00000 0.00050 0.00000 0.00000
46
46 6D-2 0.00085
Full Mulliken population analysis:
1 2 3 4 5
1 1 S 1S 2.16901
2 2S -0.16909 2.29728
3 3S -0.00322 -0.03919 0.60717
4 4S 0.00312 -0.08350 0.36905 0.76994
5 5PX 0.00000 0.00000 0.00000 0.00000 2.04704
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 -0.03942
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 -0.00755
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 0.00000 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 2 O 1S 0.00000 0.00000 0.00010 0.00107 0.00000
20 2S 0.00000 -0.00002 -0.00259 -0.01062 0.00000
21 3S -0.00009 0.00207 -0.03289 -0.05435 0.00000
22 4PX 0.00000 0.00000 0.00000 0.00000 -0.00019
23 4PY 0.00001 -0.00049 0.02084 -0.00585 0.00000
24 4PZ 0.00000 -0.00002 0.00526 -0.01321 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 -0.00217
26 5PY 0.00023 -0.00427 0.03691 -0.02248 0.00000
27 5PZ -0.00002 0.00184 0.00192 -0.05063 0.00000
28 6D 0 0.00000 0.00000 0.00005 0.00000 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
30 6D-1 0.00000 -0.00008 0.00131 -0.00013 0.00000
31 6D+2 0.00000 -0.00006 0.00091 -0.00012 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00004
33 3 O 1S 0.00000 0.00000 0.00010 0.00107 0.00000
34 2S 0.00000 -0.00002 -0.00259 -0.01062 0.00000
35 3S -0.00009 0.00207 -0.03289 -0.05435 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00019
37 4PY 0.00001 -0.00049 0.02084 -0.00585 0.00000
38 4PZ 0.00000 -0.00002 0.00526 -0.01321 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 -0.00217
40 5PY 0.00023 -0.00427 0.03691 -0.02248 0.00000
41 5PZ -0.00002 0.00184 0.00192 -0.05063 0.00000
42 6D 0 0.00000 0.00000 0.00005 0.00000 0.00000
43 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
44 6D-1 0.00000 -0.00008 0.00131 -0.00013 0.00000
45 6D+2 0.00000 -0.00006 0.00091 -0.00012 0.00000
46 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00004
6 7 8 9 10
6 5PY 2.06795
7 5PZ 0.00000 2.09126
8 6PX 0.00000 0.00000 0.32113
9 6PY -0.05381 0.00000 0.00000 0.41151
10 6PZ 0.00000 -0.07429 0.00000 0.00000 0.56755
11 7PX 0.00000 0.00000 0.11962 0.00000 0.00000
12 7PY -0.00233 0.00000 0.00000 0.03479 0.00000
13 7PZ 0.00000 -0.00914 0.00000 0.00000 0.15136
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 2 O 1S 0.00000 0.00000 0.00000 -0.00064 -0.00040
20 2S -0.00023 -0.00012 0.00000 0.00928 0.00562
21 3S 0.00006 -0.00069 0.00000 -0.01108 0.01115
22 4PX 0.00000 0.00000 0.01391 0.00000 0.00000
23 4PY -0.00120 -0.00086 0.00000 0.03818 0.03107
24 4PZ -0.00072 -0.00010 0.00000 0.02499 0.00144
25 5PX 0.00000 0.00000 0.04138 0.00000 0.00000
26 5PY -0.00279 -0.00340 0.00000 0.03122 0.04722
27 5PZ -0.00251 0.00006 0.00000 0.03292 -0.00776
28 6D 0 0.00000 -0.00002 0.00000 0.00005 0.00076
29 6D+1 0.00000 0.00000 0.00051 0.00000 0.00000
30 6D-1 -0.00014 -0.00003 0.00000 0.00243 0.00021
31 6D+2 -0.00005 -0.00008 0.00000 0.00074 0.00155
32 6D-2 0.00000 0.00000 0.00151 0.00000 0.00000
33 3 O 1S 0.00000 0.00000 0.00000 -0.00064 -0.00040
34 2S -0.00023 -0.00012 0.00000 0.00928 0.00562
35 3S 0.00006 -0.00069 0.00000 -0.01108 0.01115
36 4PX 0.00000 0.00000 0.01391 0.00000 0.00000
37 4PY -0.00120 -0.00086 0.00000 0.03818 0.03107
38 4PZ -0.00072 -0.00010 0.00000 0.02499 0.00144
39 5PX 0.00000 0.00000 0.04138 0.00000 0.00000
40 5PY -0.00279 -0.00340 0.00000 0.03122 0.04722
41 5PZ -0.00251 0.00006 0.00000 0.03292 -0.00776
42 6D 0 0.00000 -0.00002 0.00000 0.00005 0.00076
43 6D+1 0.00000 0.00000 0.00051 0.00000 0.00000
44 6D-1 -0.00014 -0.00003 0.00000 0.00243 0.00021
45 6D+2 -0.00005 -0.00008 0.00000 0.00074 0.00155
46 6D-2 0.00000 0.00000 0.00151 0.00000 0.00000
11 12 13 14 15
11 7PX 0.11422
12 7PY 0.00000 0.01939
13 7PZ 0.00000 0.00000 0.11394
14 8D 0 0.00000 0.00000 0.00000 0.02839
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00845
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 2 O 1S 0.00000 -0.00016 -0.00021 -0.00005 0.00000
20 2S 0.00000 0.00336 0.00297 0.00043 0.00000
21 3S 0.00000 -0.00191 0.00896 0.00077 0.00000
22 4PX 0.01642 0.00000 0.00000 0.00000 0.00317
23 4PY 0.00000 -0.00054 0.00765 0.00074 0.00000
24 4PZ 0.00000 0.00701 -0.00117 0.01151 0.00000
25 5PX 0.04477 0.00000 0.00000 0.00000 0.00483
26 5PY 0.00000 -0.00021 0.01630 0.00185 0.00000
27 5PZ 0.00000 0.01457 -0.00943 0.01719 0.00000
28 6D 0 0.00000 0.00009 0.00018 0.00030 0.00000
29 6D+1 0.00022 0.00000 0.00000 0.00000 0.00003
30 6D-1 0.00000 0.00005 -0.00003 0.00033 0.00000
31 6D+2 0.00000 0.00001 0.00013 0.00008 0.00000
32 6D-2 0.00066 0.00000 0.00000 0.00000 0.00035
33 3 O 1S 0.00000 -0.00016 -0.00021 -0.00005 0.00000
34 2S 0.00000 0.00336 0.00297 0.00043 0.00000
35 3S 0.00000 -0.00191 0.00896 0.00077 0.00000
36 4PX 0.01642 0.00000 0.00000 0.00000 0.00317
37 4PY 0.00000 -0.00054 0.00765 0.00074 0.00000
38 4PZ 0.00000 0.00701 -0.00117 0.01151 0.00000
39 5PX 0.04477 0.00000 0.00000 0.00000 0.00483
40 5PY 0.00000 -0.00021 0.01630 0.00185 0.00000
41 5PZ 0.00000 0.01457 -0.00943 0.01719 0.00000
42 6D 0 0.00000 0.00009 0.00018 0.00030 0.00000
43 6D+1 0.00022 0.00000 0.00000 0.00000 0.00003
44 6D-1 0.00000 0.00005 -0.00003 0.00033 0.00000
45 6D+2 0.00000 0.00001 0.00013 0.00008 0.00000
46 6D-2 0.00066 0.00000 0.00000 0.00000 0.00035
16 17 18 19 20
16 8D-1 0.05275
17 8D+2 0.00000 0.03804
18 8D-2 0.00000 0.00000 0.05051
19 2 O 1S -0.00083 -0.00060 0.00000 2.09097
20 2S 0.00825 0.00603 0.00000 -0.04196 0.46176
21 3S 0.00441 0.00782 0.00000 -0.04827 0.42578
22 4PX 0.00000 0.00000 0.01773 0.00000 0.00000
23 4PY 0.02647 0.00137 0.00000 0.00000 0.00000
24 4PZ -0.00123 0.01538 0.00000 0.00000 0.00000
25 5PX 0.00000 0.00000 0.03239 0.00000 0.00000
26 5PY 0.01281 -0.00007 0.00000 0.00000 0.00000
27 5PZ 0.00335 0.01367 0.00000 0.00000 0.00000
28 6D 0 0.00041 0.00012 0.00000 0.00000 0.00000
29 6D+1 0.00000 0.00000 0.00047 0.00000 0.00000
30 6D-1 0.00009 0.00045 0.00000 0.00000 0.00000
31 6D+2 0.00052 0.00006 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00096 0.00000 0.00000
33 3 O 1S -0.00083 -0.00060 0.00000 0.00000 0.00000
34 2S 0.00825 0.00603 0.00000 0.00000 0.00000
35 3S 0.00441 0.00782 0.00000 0.00000 0.00010
36 4PX 0.00000 0.00000 0.01773 0.00000 0.00000
37 4PY 0.02647 0.00137 0.00000 0.00000 0.00000
38 4PZ -0.00123 0.01538 0.00000 0.00000 0.00000
39 5PX 0.00000 0.00000 0.03239 0.00000 0.00000
40 5PY 0.01281 -0.00007 0.00000 0.00001 -0.00015
41 5PZ 0.00335 0.01367 0.00000 0.00000 0.00000
42 6D 0 0.00041 0.00012 0.00000 0.00000 0.00000
43 6D+1 0.00000 0.00000 0.00047 0.00000 0.00000
44 6D-1 0.00009 0.00045 0.00000 0.00000 0.00000
45 6D+2 0.00052 0.00006 0.00000 0.00000 0.00000
46 6D-2 0.00000 0.00000 0.00096 0.00000 0.00000
21 22 23 24 25
21 3S 0.66607
22 4PX 0.00000 0.55077
23 4PY 0.00000 0.00000 0.58792
24 4PZ 0.00000 0.00000 0.00000 0.72895
25 5PX 0.00000 0.21336 0.00000 0.00000 0.33132
26 5PY 0.00000 0.00000 0.18939 0.00000 0.00000
27 5PZ 0.00000 0.00000 0.00000 0.26462 0.00000
28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
34 2S 0.00010 0.00000 0.00000 0.00000 0.00000
35 3S 0.00136 0.00000 -0.00005 0.00000 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00059
37 4PY -0.00005 0.00000 -0.00001 0.00000 0.00000
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PX 0.00000 -0.00059 0.00000 0.00000 -0.00698
40 5PY -0.00016 0.00000 -0.00270 0.00000 0.00000
41 5PZ 0.00000 0.00000 0.00000 0.00015 0.00000
42 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
43 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00003
26 27 28 29 30
26 5PY 0.24742
27 5PZ 0.00000 0.38967
28 6D 0 0.00000 0.00000 0.00120
29 6D+1 0.00000 0.00000 0.00000 0.00060
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00161
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 3 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000
34 2S -0.00015 0.00000 0.00000 0.00000 0.00000
35 3S -0.00016 0.00000 -0.00001 0.00000 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00270 0.00000 0.00000 0.00000 0.00000
38 4PZ 0.00000 0.00015 0.00000 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.01429 0.00000 -0.00002 0.00000 0.00000
41 5PZ 0.00000 0.00185 0.00000 0.00000 0.00000
42 6D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
43 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 6D+2 0.00126
32 6D-2 0.00000 0.00170
33 3 O 1S 0.00000 0.00000 2.09097
34 2S 0.00000 0.00000 -0.04196 0.46176
35 3S 0.00000 0.00000 -0.04827 0.42578 0.66607
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PX 0.00000 -0.00003 0.00000 0.00000 0.00000
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PX 0.55077
37 4PY 0.00000 0.58792
38 4PZ 0.00000 0.00000 0.72895
39 5PX 0.21336 0.00000 0.00000 0.33132
40 5PY 0.00000 0.18939 0.00000 0.00000 0.24742
41 5PZ 0.00000 0.00000 0.26462 0.00000 0.00000
42 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 5PZ 0.38967
42 6D 0 0.00000 0.00120
43 6D+1 0.00000 0.00000 0.00060
44 6D-1 0.00000 0.00000 0.00000 0.00161
45 6D+2 0.00000 0.00000 0.00000 0.00000 0.00126
46 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46
46 6D-2 0.00170
Gross orbital populations:
Total Alpha Beta Spin
1 1 S 1S 2.00009 1.00004 1.00004 0.00000
2 2S 2.00341 1.00170 1.00170 0.00000
3 3S 0.99745 0.49872 0.49872 0.00000
4 4S 0.74595 0.37297 0.37297 0.00000
5 5PX 1.99526 0.99763 0.99763 0.00000
6 5PY 1.99665 0.99833 0.99833 0.00000
7 5PZ 1.99737 0.99868 0.99868 0.00000
8 6PX 0.51595 0.25798 0.25798 0.00000
9 6PY 0.64867 0.32433 0.32433 0.00000
10 6PZ 0.82636 0.41318 0.41318 0.00000
11 7PX 0.35042 0.17521 0.17521 0.00000
12 7PY 0.09641 0.04820 0.04820 0.00000
13 7PZ 0.30685 0.15342 0.15342 0.00000
14 8D 0 0.09469 0.04735 0.04735 0.00000
15 8D+1 0.02519 0.01260 0.01260 0.00000
16 8D-1 0.16124 0.08062 0.08062 0.00000
17 8D+2 0.12651 0.06326 0.06326 0.00000
18 8D-2 0.15362 0.07681 0.07681 0.00000
19 2 O 1S 1.99902 0.99951 0.99951 0.00000
20 2S 0.86790 0.43395 0.43395 0.00000
21 3S 0.97904 0.48952 0.48952 0.00000
22 4PX 0.81458 0.40729 0.40729 0.00000
23 4PY 0.89194 0.44597 0.44597 0.00000
24 4PZ 1.04289 0.52144 0.52144 0.00000
25 5PX 0.65828 0.32914 0.32914 0.00000
26 5PY 0.53281 0.26641 0.26641 0.00000
27 5PZ 0.67145 0.33573 0.33573 0.00000
28 6D 0 0.00310 0.00155 0.00155 0.00000
29 6D+1 0.00182 0.00091 0.00091 0.00000
30 6D-1 0.00607 0.00304 0.00304 0.00000
31 6D+2 0.00496 0.00248 0.00248 0.00000
32 6D-2 0.00510 0.00255 0.00255 0.00000
33 3 O 1S 1.99902 0.99951 0.99951 0.00000
34 2S 0.86790 0.43395 0.43395 0.00000
35 3S 0.97904 0.48952 0.48952 0.00000
36 4PX 0.81458 0.40729 0.40729 0.00000
37 4PY 0.89194 0.44597 0.44597 0.00000
38 4PZ 1.04289 0.52144 0.52144 0.00000
39 5PX 0.65828 0.32914 0.32914 0.00000
40 5PY 0.53281 0.26641 0.26641 0.00000
41 5PZ 0.67145 0.33573 0.33573 0.00000
42 6D 0 0.00310 0.00155 0.00155 0.00000
43 6D+1 0.00182 0.00091 0.00091 0.00000
44 6D-1 0.00607 0.00304 0.00304 0.00000
45 6D+2 0.00496 0.00248 0.00248 0.00000
46 6D-2 0.00510 0.00255 0.00255 0.00000
Condensed to atoms (all electrons):
1 2 3
1 S 14.168333 0.436877 0.436877
2 O 0.436877 8.067049 -0.024970
3 O 0.436877 -0.024970 8.067049
Atomic-Atomic Spin Densities.
1 2 3
1 S 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 S 0.957912 0.000000
2 O -0.478956 0.000000
3 O -0.478956 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 S 0.957912 0.000000
2 O -0.478956 0.000000
3 O -0.478956 0.000000
Electronic spatial extent (au): <R**2>= 156.3483
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 2.2533 Tot= 2.2533
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -20.2958 YY= -28.0400 ZZ= -22.4948
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 3.3144 YY= -4.4298 ZZ= 1.1154
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.3648 XYY= 0.0000
XXY= 0.0000 XXZ= 0.1822 XZZ= 0.0000 YZZ= 0.0000
YYZ= 2.5700 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -16.9870 YYYY= -130.6671 ZZZZ= -38.6856 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -22.8051 XXZZ= -8.9760 YYZZ= -26.8026
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.075175357906D+02 E-N=-1.515485011363D+03 KE= 5.470255888892D+02
Symmetry A1 KE= 3.940490209354D+02
Symmetry A2 KE= 4.295127533814D+00
Symmetry B1 KE= 3.903761147666D+01
Symmetry B2 KE= 1.096438289433D+02
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -92.188557 121.180772
2 (B2)--O -20.619213 29.204192
3 (A1)--O -20.619184 29.204586
4 (A1)--O -9.171809 18.715902
5 (B2)--O -6.854036 17.587086
6 (B1)--O -6.851660 17.592521
7 (A1)--O -6.849887 17.605988
8 (A1)--O -1.499788 2.790710
9 (B2)--O -1.394833 2.974665
10 (A1)--O -0.868837 2.993315
11 (B2)--O -0.689603 2.682171
12 (A1)--O -0.687298 2.110123
13 (B1)--O -0.656093 1.926285
14 (B2)--O -0.528845 2.373801
15 (A2)--O -0.504052 2.147564
16 (A1)--O -0.482747 2.423115
17 (B1)--V 0.019802 2.257800
18 (A1)--V 0.242652 2.086600
19 (B2)--V 0.249312 1.567879
20 (A1)--V 0.582717 2.702838
21 (B1)--V 0.586528 2.656694
22 (A1)--V 0.634166 3.154058
23 (B2)--V 0.683792 3.086213
24 (B1)--V 0.773371 2.007379
25 (A1)--V 0.800797 2.086214
26 (A2)--V 0.824897 2.154675
27 (A1)--V 0.987741 2.618056
28 (B2)--V 1.010412 2.753757
29 (A1)--V 1.215889 3.370467
30 (A2)--V 1.223322 3.592369
31 (B1)--V 1.302943 3.663558
32 (B2)--V 1.303704 3.645458
33 (A1)--V 1.360023 4.206032
34 (B2)--V 1.538440 4.748993
35 (B2)--V 1.915574 4.194843
36 (A1)--V 2.066459 4.099729
37 (A2)--V 2.893287 4.149932
38 (B2)--V 2.895725 4.164505
39 (B1)--V 2.902175 4.172165
40 (A1)--V 2.924126 4.181629
41 (B2)--V 2.969466 4.339516
42 (B1)--V 3.064293 4.452722
43 (A2)--V 3.145820 4.492256
44 (A1)--V 3.293603 4.730676
45 (A1)--V 3.599235 5.565268
46 (B2)--V 3.699020 5.753525
Total kinetic energy from orbitals= 5.470255888892D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 S(33) 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 S(33) 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 Tue Mar 26 00:07:12 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\O2S1\LOOS\26-Mar-2019\0\
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\S\O,1,1.44255426\O,1,1
.44255426,2,119.22404594\\Version=ES64L-G09RevD.01\State=1-A1\HF=-547.
178617\MP2=-547.6991433\MP3=-547.682076\PUHF=-547.178617\PMP2-0=-547.6
991433\MP4SDQ=-547.700568\CCSD=-547.6959071\CCSD(T)=-547.7167092\RMSD=
2.958e-09\PG=C02V [C2(S1),SGV(O2)]\\@
BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME.
-- E.P.WHIPPLE
Job cpu time: 0 days 0 hours 0 minutes 30.3 seconds.
File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:07:12 2019.
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