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srDFT_G2/Ref/Molecules/g09/H2CO.out

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Entering Gaussian System, Link 0=g09
Input=H2CO.inp
Output=H2CO.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39898.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39899.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
25-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Mar 25 23:55:09 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
C 1 RCO
H 2 RH 1 THETA
H 2 RH 1 THETA 3 180. 0
Variables:
RCO 1.19996
THETA 122.47953
RH 1.11087
NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4
IAtWgt= 16 12 1 1
AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250
NucSpn= 0 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000
Leave Link 101 at Mon Mar 25 23:55:09 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 8 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.199960
3 1 0 0.937109 0.000000 1.796494
4 1 0 -0.937109 0.000000 1.796494
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 O 0.000000
2 C 1.199960 0.000000
3 H 2.026219 1.110868 0.000000
4 H 2.026219 1.110868 1.874219 0.000000
Stoichiometry CH2O
Framework group C2V[C2(CO),SGV(H2)]
Deg. of freedom 3
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 8 0 0.000000 0.000000 0.674547
2 6 0 0.000000 0.000000 -0.525413
3 1 0 0.000000 0.937109 -1.121947
4 1 0 0.000000 -0.937109 -1.121947
---------------------------------------------------------------------
Rotational constants (GHZ): 285.5101038 38.9857334 34.3018908
Leave Link 202 at Mon Mar 25 23:55:10 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: 4 primitive shells out of 54 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.274708188799
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 O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.274708188799
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 O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.274708188799
0.3023000000D+00 0.1000000000D+01
Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.274708188799
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.274708188799
0.2753000000D+00 0.1000000000D+01
Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.274708188799
0.1185000000D+01 0.1000000000D+01
Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -0.992886712345
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -0.992886712345
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -0.992886712345
0.1596000000D+00 0.1000000000D+01
Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -0.992886712345
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -0.992886712345
0.1517000000D+00 0.1000000000D+01
Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -0.992886712345
0.5500000000D+00 0.1000000000D+01
Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 1.770880095692 -2.120172618162
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 1.770880095692 -2.120172618162
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 1.770880095692 -2.120172618162
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 16 S 3 bf 34 - 34 0.000000000000 -1.770880095692 -2.120172618162
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.770880095692 -2.120172618162
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.770880095692 -2.120172618162
0.7270000000D+00 0.1000000000D+01
There are 20 symmetry adapted cartesian basis functions of A1 symmetry.
There are 3 symmetry adapted cartesian basis functions of A2 symmetry.
There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
There are 10 symmetry adapted cartesian basis functions of B2 symmetry.
There are 18 symmetry adapted basis functions of A1 symmetry.
There are 3 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 10 symmetry adapted basis functions of B2 symmetry.
38 basis functions, 80 primitive gaussians, 40 cartesian basis functions
8 alpha electrons 8 beta electrons
nuclear repulsion energy 31.3451521897 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= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 38 RedAO= T EigKep= 3.57D-02 NBF= 18 3 7 10
NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 10
Leave Link 302 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -113.944133957598
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2)
Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1)
(A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (B2) (A1)
(B1) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Mon Mar 25 23:55:10 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=1144307.
IVT= 23998 IEndB= 23998 NGot= 33554432 MDV= 33379329
LenX= 33379329 LenY= 33377288
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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -113.817162574997
DIIS: error= 5.36D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -113.817162574997 IErMin= 1 ErrMin= 5.36D-02
ErrMax= 5.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-02 BMatP= 8.98D-02
IDIUse=3 WtCom= 4.64D-01 WtEn= 5.36D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.545 Goal= None Shift= 0.000
GapD= 0.545 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=6.58D-03 MaxDP=9.47D-02 OVMax= 1.10D-01
Cycle 2 Pass 1 IDiag 1:
E= -113.860617764056 Delta-E= -0.043455189058 Rises=F Damp=F
DIIS: error= 2.66D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -113.860617764056 IErMin= 2 ErrMin= 2.66D-02
ErrMax= 2.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-02 BMatP= 8.98D-02
IDIUse=3 WtCom= 7.34D-01 WtEn= 2.66D-01
Coeff-Com: 0.289D+00 0.711D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.212D+00 0.788D+00
Gap= 0.591 Goal= None Shift= 0.000
RMSDP=3.36D-03 MaxDP=4.43D-02 DE=-4.35D-02 OVMax= 5.48D-02
Cycle 3 Pass 1 IDiag 1:
E= -113.873944879961 Delta-E= -0.013327115905 Rises=F Damp=F
DIIS: error= 1.07D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -113.873944879961 IErMin= 3 ErrMin= 1.07D-02
ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-03 BMatP= 2.20D-02
IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01
Coeff-Com: -0.177D-01 0.259D+00 0.759D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.158D-01 0.231D+00 0.785D+00
Gap= 0.567 Goal= None Shift= 0.000
RMSDP=9.21D-04 MaxDP=1.58D-02 DE=-1.33D-02 OVMax= 2.28D-02
Cycle 4 Pass 1 IDiag 1:
E= -113.876349523649 Delta-E= -0.002404643688 Rises=F Damp=F
DIIS: error= 1.61D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -113.876349523649 IErMin= 4 ErrMin= 1.61D-03
ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 3.34D-03
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02
Coeff-Com: -0.117D-01 0.997D-02 0.185D+00 0.817D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.116D-01 0.981D-02 0.182D+00 0.820D+00
Gap= 0.570 Goal= None Shift= 0.000
RMSDP=2.07D-04 MaxDP=2.20D-03 DE=-2.40D-03 OVMax= 3.19D-03
Cycle 5 Pass 1 IDiag 1:
E= -113.876444940119 Delta-E= -0.000095416470 Rises=F Damp=F
DIIS: error= 3.91D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -113.876444940119 IErMin= 5 ErrMin= 3.91D-04
ErrMax= 3.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-06 BMatP= 1.09D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03
Coeff-Com: 0.310D-02-0.177D-01-0.790D-01-0.200D+00 0.129D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.309D-02-0.176D-01-0.787D-01-0.199D+00 0.129D+01
Gap= 0.571 Goal= None Shift= 0.000
RMSDP=9.48D-05 MaxDP=1.10D-03 DE=-9.54D-05 OVMax= 1.73D-03
Cycle 6 Pass 1 IDiag 1:
E= -113.876453636910 Delta-E= -0.000008696791 Rises=F Damp=F
DIIS: error= 1.05D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -113.876453636910 IErMin= 6 ErrMin= 1.05D-04
ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-07 BMatP= 3.00D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03
Coeff-Com: -0.707D-03 0.639D-02 0.288D-01 0.143D-01-0.532D+00 0.148D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.707D-03 0.639D-02 0.287D-01 0.143D-01-0.531D+00 0.148D+01
Gap= 0.571 Goal= None Shift= 0.000
RMSDP=3.72D-05 MaxDP=3.99D-04 DE=-8.70D-06 OVMax= 7.63D-04
Cycle 7 Pass 1 IDiag 1:
E= -113.876454904414 Delta-E= -0.000001267504 Rises=F Damp=F
DIIS: error= 2.79D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -113.876454904414 IErMin= 7 ErrMin= 2.79D-05
ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 4.56D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.548D-04-0.278D-03-0.308D-03 0.418D-02 0.634D-01-0.502D+00
Coeff-Com: 0.144D+01
Coeff: -0.548D-04-0.278D-03-0.308D-03 0.418D-02 0.634D-01-0.502D+00
Coeff: 0.144D+01
Gap= 0.571 Goal= None Shift= 0.000
RMSDP=1.16D-05 MaxDP=1.16D-04 DE=-1.27D-06 OVMax= 2.54D-04
Cycle 8 Pass 1 IDiag 1:
E= -113.876455005203 Delta-E= -0.000000100789 Rises=F Damp=F
DIIS: error= 6.97D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -113.876455005203 IErMin= 8 ErrMin= 6.97D-06
ErrMax= 6.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 3.70D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.544D-04-0.282D-03-0.127D-02-0.336D-02 0.565D-02 0.123D+00
Coeff-Com: -0.577D+00 0.145D+01
Coeff: 0.544D-04-0.282D-03-0.127D-02-0.336D-02 0.565D-02 0.123D+00
Coeff: -0.577D+00 0.145D+01
Gap= 0.571 Goal= None Shift= 0.000
RMSDP=1.77D-06 MaxDP=2.14D-05 DE=-1.01D-07 OVMax= 3.07D-05
Cycle 9 Pass 1 IDiag 1:
E= -113.876455007702 Delta-E= -0.000000002499 Rises=F Damp=F
DIIS: error= 1.02D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -113.876455007702 IErMin= 9 ErrMin= 1.02D-06
ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 1.12D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.169D-04 0.102D-03 0.473D-03 0.986D-03-0.433D-02-0.235D-01
Coeff-Com: 0.145D+00-0.454D+00 0.134D+01
Coeff: -0.169D-04 0.102D-03 0.473D-03 0.986D-03-0.433D-02-0.235D-01
Coeff: 0.145D+00-0.454D+00 0.134D+01
Gap= 0.571 Goal= None Shift= 0.000
RMSDP=2.00D-07 MaxDP=2.62D-06 DE=-2.50D-09 OVMax= 2.70D-06
Cycle 10 Pass 1 IDiag 1:
E= -113.876455007729 Delta-E= -0.000000000027 Rises=F Damp=F
DIIS: error= 5.52D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -113.876455007729 IErMin=10 ErrMin= 5.52D-08
ErrMax= 5.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 1.45D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.210D-05-0.133D-04-0.636D-04-0.108D-03 0.665D-03 0.236D-02
Coeff-Com: -0.173D-01 0.599D-01-0.245D+00 0.120D+01
Coeff: 0.210D-05-0.133D-04-0.636D-04-0.108D-03 0.665D-03 0.236D-02
Coeff: -0.173D-01 0.599D-01-0.245D+00 0.120D+01
Gap= 0.571 Goal= None Shift= 0.000
RMSDP=2.55D-08 MaxDP=2.17D-07 DE=-2.67D-11 OVMax= 2.93D-07
Cycle 11 Pass 1 IDiag 1:
E= -113.876455007729 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.33D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -113.876455007729 IErMin=11 ErrMin= 1.33D-08
ErrMax= 1.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-15 BMatP= 1.61D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.186D-06 0.114D-05 0.671D-05 0.651D-05-0.873D-04-0.672D-04
Coeff-Com: 0.116D-02-0.495D-02 0.269D-01-0.255D+00 0.123D+01
Coeff: -0.186D-06 0.114D-05 0.671D-05 0.651D-05-0.873D-04-0.672D-04
Coeff: 0.116D-02-0.495D-02 0.269D-01-0.255D+00 0.123D+01
Gap= 0.571 Goal= None Shift= 0.000
RMSDP=3.59D-09 MaxDP=4.20D-08 DE=-1.99D-13 OVMax= 4.52D-08
SCF Done: E(ROHF) = -113.876455008 A.U. after 11 cycles
NFock= 11 Conv=0.36D-08 -V/T= 2.0014
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.137162491025D+02 PE=-3.311676593812D+02 EE= 7.222980308132D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 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= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.08D-04
Largest core mixing into a valence orbital is 4.13D-05
Largest valence mixing into a core orbital is 1.08D-04
Largest core mixing into a valence orbital is 4.13D-05
Range of M.O.s used for correlation: 3 38
NBasis= 38 NAE= 8 NBE= 8 NFC= 2 NFV= 0
NROrb= 36 NOA= 6 NOB= 6 NVA= 30 NVB= 30
Singles contribution to E2= -0.1583551150D-15
Leave Link 801 at Mon Mar 25 23:55:11 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= 6 LenV= 33355126
LASXX= 31546 LTotXX= 31546 LenRXX= 67538
LTotAB= 35992 MaxLAS= 149688 LenRXY= 0
NonZer= 99084 LenScr= 720896 LnRSAI= 149688
LnScr1= 720896 LExtra= 0 Total= 1659018
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 6.
(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= 6 LenV= 33355126
LASXX= 31546 LTotXX= 31546 LenRXX= 56455
LTotAB= 24909 MaxLAS= 149688 LenRXY= 0
NonZer= 88001 LenScr= 720896 LnRSAI= 149688
LnScr1= 720896 LExtra= 0 Total= 1647935
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 6.
(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 = 0.1182612489D-01 E2= -0.3931050591D-01
alpha-beta T2 = 0.7400901345D-01 E2= -0.2377097483D+00
beta-beta T2 = 0.1182612489D-01 E2= -0.3931050591D-01
ANorm= 0.1047693306D+01
E2 = -0.3163307601D+00 EUMP2 = -0.11419278576781D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.11387645501D+03 E(PMP2)= -0.11419278577D+03
Leave Link 804 at Mon Mar 25 23:55:11 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 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=1098889.
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= 741 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= 102
NAB= 36 NAA= 15 NBB= 15.
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
MP4(R+Q)= 0.13491062D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 5.8831392D-02 conv= 1.00D-05.
RLE energy= -0.3113539428
E3= -0.84346934D-02 EROMP3= -0.11420122046D+03
E4(SDQ)= -0.79283162D-02 ROMP4(SDQ)= -0.11420914878D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.31127439 E(Corr)= -114.18772940
NORM(A)= 0.10457788D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 3.9778326D-01 conv= 1.00D-05.
RLE energy= -0.3128908468
DE(Corr)= -0.31914263 E(CORR)= -114.19559764 Delta=-7.87D-03
NORM(A)= 0.10462421D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 3.3189260D-01 conv= 1.00D-05.
RLE energy= -0.3200572575
DE(Corr)= -0.32114704 E(CORR)= -114.19760205 Delta=-2.00D-03
NORM(A)= 0.10495296D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 2.3094304D-01 conv= 1.00D-05.
RLE energy= -0.3344097808
DE(Corr)= -0.32443461 E(CORR)= -114.20088962 Delta=-3.29D-03
NORM(A)= 0.10608544D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 5.1956022D-02 conv= 1.00D-05.
RLE energy= -0.3307308860
DE(Corr)= -0.33369393 E(CORR)= -114.21014893 Delta=-9.26D-03
NORM(A)= 0.10577277D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 2.9363580D-02 conv= 1.00D-05.
RLE energy= -0.3322133603
DE(Corr)= -0.33123135 E(CORR)= -114.20768636 Delta= 2.46D-03
NORM(A)= 0.10592147D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 1.3208867D-03 conv= 1.00D-05.
RLE energy= -0.3322094334
DE(Corr)= -0.33221796 E(CORR)= -114.20867297 Delta=-9.87D-04
NORM(A)= 0.10592226D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 5.3074967D-04 conv= 1.00D-05.
RLE energy= -0.3322111730
DE(Corr)= -0.33221278 E(CORR)= -114.20866778 Delta= 5.18D-06
NORM(A)= 0.10592224D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 1.6768473D-04 conv= 1.00D-05.
RLE energy= -0.3322105514
DE(Corr)= -0.33220946 E(CORR)= -114.20866446 Delta= 3.32D-06
NORM(A)= 0.10592231D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 5.7193773D-05 conv= 1.00D-05.
RLE energy= -0.3322105385
DE(Corr)= -0.33221045 E(CORR)= -114.20866546 Delta=-9.94D-07
NORM(A)= 0.10592231D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 2.4797582D-05 conv= 1.00D-05.
RLE energy= -0.3322104984
DE(Corr)= -0.33221036 E(CORR)= -114.20866537 Delta= 9.08D-08
NORM(A)= 0.10592233D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 7.1529619D-06 conv= 1.00D-05.
RLE energy= -0.3322105873
DE(Corr)= -0.33221057 E(CORR)= -114.20866558 Delta=-2.16D-07
NORM(A)= 0.10592233D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 3.3642502D-06 conv= 1.00D-05.
RLE energy= -0.3322105867
DE(Corr)= -0.33221058 E(CORR)= -114.20866558 Delta=-1.85D-09
NORM(A)= 0.10592234D+01
CI/CC converged in 13 iterations to DelEn=-1.85D-09 Conv= 1.00D-07 ErrA1= 3.36D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 7 7 9 9 -0.124370D+00
Largest amplitude= 1.24D-01
Time for triples= 16.53 seconds.
T4(CCSD)= -0.10826416D-01
T5(CCSD)= 0.96763245D-03
CCSD(T)= -0.11421852437D+03
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:56:07 2019, MaxMem= 33554432 cpu: 21.1
(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) (A1) (A1) (A1) (B2) (A1) (B1) (B2)
Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1)
(A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (B1) (B2)
(A1) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -20.57662 -11.34650 -1.40780 -0.86336 -0.68658
Alpha occ. eigenvalues -- -0.64859 -0.53222 -0.43423
Alpha virt. eigenvalues -- 0.13711 0.18839 0.25850 0.36051 0.66851
Alpha virt. eigenvalues -- 0.67006 0.73414 0.81280 0.90277 0.97128
Alpha virt. eigenvalues -- 1.10729 1.15664 1.29128 1.32505 1.41170
Alpha virt. eigenvalues -- 1.67098 1.69401 1.83965 1.94887 1.95021
Alpha virt. eigenvalues -- 1.97966 1.99469 2.56888 2.66538 2.73994
Alpha virt. eigenvalues -- 3.04407 3.16646 3.42957 3.72487 3.84250
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (A1)--O (A1)--O (B2)--O
Eigenvalues -- -20.57662 -11.34650 -1.40780 -0.86336 -0.68658
1 1 O 1S 0.99718 -0.00041 -0.19586 0.08593 0.00000
2 2S 0.01576 0.00049 0.40866 -0.19161 0.00000
3 3S -0.00521 -0.00150 0.38075 -0.24229 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.34799
6 4PZ -0.00181 -0.00041 -0.13753 -0.15281 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.20733
9 5PZ 0.00154 0.00113 -0.03450 -0.09511 0.00000
10 6D 0 0.00020 0.00017 0.01701 0.00850 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02050
13 6D+2 -0.00020 0.00012 -0.00027 0.00113 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00010 0.99731 -0.10797 -0.15552 0.00000
16 2S 0.00019 0.01724 0.21176 0.34201 0.00000
17 3S 0.00219 -0.00455 0.07961 0.23647 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.39623
20 4PZ -0.00015 0.00051 0.18833 -0.16875 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.13251
23 5PZ 0.00132 0.00130 0.01463 -0.08271 0.00000
24 6D 0 -0.00071 0.00081 0.04073 -0.00713 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01140
27 6D+2 -0.00025 -0.00060 0.00911 -0.00658 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.00030 -0.00029 0.03934 0.23512 0.24204
30 2S 0.00002 0.00130 -0.00132 0.03071 0.07002
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY -0.00005 0.00038 -0.00690 -0.02509 -0.01592
33 3PZ -0.00033 -0.00025 0.00964 0.01179 0.01082
34 4 H 1S -0.00030 -0.00029 0.03934 0.23512 -0.24204
35 2S 0.00002 0.00130 -0.00132 0.03071 -0.07002
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00005 -0.00038 0.00690 0.02509 -0.01592
38 3PZ -0.00033 -0.00025 0.00964 0.01179 -0.01082
6 7 8 9 10
(A1)--O (B1)--O (B2)--O (B1)--V (A1)--V
Eigenvalues -- -0.64859 -0.53222 -0.43423 0.13711 0.18839
1 1 O 1S -0.06680 0.00000 0.00000 0.00000 -0.00042
2 2S 0.14840 0.00000 0.00000 0.00000 -0.00170
3 3S 0.28662 0.00000 0.00000 0.00000 0.01427
4 4PX 0.00000 0.48627 0.00000 -0.37530 0.00000
5 4PY 0.00000 0.00000 0.53759 0.00000 0.00000
6 4PZ 0.49994 0.00000 0.00000 0.00000 0.06010
7 5PX 0.00000 0.33974 0.00000 -0.52215 0.00000
8 5PY 0.00000 0.00000 0.41683 0.00000 0.00000
9 5PZ 0.29543 0.00000 0.00000 0.00000 0.11566
10 6D 0 -0.02634 0.00000 0.00000 0.00000 -0.00015
11 6D+1 0.00000 -0.03040 0.00000 -0.00435 0.00000
12 6D-1 0.00000 0.00000 -0.01006 0.00000 0.00000
13 6D+2 -0.00102 0.00000 0.00000 0.00000 0.00313
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.01565 0.00000 0.00000 0.00000 -0.10731
16 2S -0.06279 0.00000 0.00000 0.00000 0.10678
17 3S 0.06556 0.00000 0.00000 0.00000 1.93801
18 4PX 0.00000 0.33846 0.00000 0.40107 0.00000
19 4PY 0.00000 0.00000 -0.19878 0.00000 0.00000
20 4PZ -0.38250 0.00000 0.00000 0.00000 -0.18722
21 5PX 0.00000 0.21080 0.00000 0.71037 0.00000
22 5PY 0.00000 0.00000 -0.04490 0.00000 0.00000
23 5PZ -0.04501 0.00000 0.00000 0.00000 -0.57457
24 6D 0 -0.02753 0.00000 0.00000 0.00000 0.00543
25 6D+1 0.00000 0.05529 0.00000 -0.03965 0.00000
26 6D-1 0.00000 0.00000 0.07309 0.00000 0.00000
27 6D+2 -0.01070 0.00000 0.00000 0.00000 -0.01969
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.12450 0.00000 -0.25484 0.00000 -0.04240
30 2S 0.05548 0.00000 -0.17882 0.00000 -1.36416
31 3PX 0.00000 0.00909 0.00000 0.02372 0.00000
32 3PY -0.01234 0.00000 0.00535 0.00000 0.01495
33 3PZ -0.00388 0.00000 -0.00845 0.00000 -0.01081
34 4 H 1S 0.12450 0.00000 0.25484 0.00000 -0.04240
35 2S 0.05548 0.00000 0.17882 0.00000 -1.36416
36 3PX 0.00000 0.00909 0.00000 0.02372 0.00000
37 3PY 0.01234 0.00000 0.00535 0.00000 -0.01495
38 3PZ -0.00388 0.00000 0.00845 0.00000 -0.01081
11 12 13 14 15
(B2)--V (A1)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 0.25850 0.36051 0.66851 0.67006 0.73414
1 1 O 1S 0.00000 0.09906 0.00000 -0.01983 0.00000
2 2S 0.00000 -0.05319 0.00000 0.09918 0.00000
3 3S 0.00000 -1.73229 0.00000 0.03888 0.00000
4 4PX 0.00000 0.00000 0.01559 0.00000 0.00000
5 4PY 0.10066 0.00000 0.00000 0.00000 -0.31236
6 4PZ 0.00000 0.12464 0.00000 -0.04770 0.00000
7 5PX 0.00000 0.00000 -0.07181 0.00000 0.00000
8 5PY 0.30748 0.00000 0.00000 0.00000 -0.36769
9 5PZ 0.00000 0.61088 0.00000 -0.10828 0.00000
10 6D 0 0.00000 -0.03051 0.00000 0.00339 0.00000
11 6D+1 0.00000 0.00000 0.04065 0.00000 0.00000
12 6D-1 0.00997 0.00000 0.00000 0.00000 -0.00572
13 6D+2 0.00000 0.00017 0.00000 -0.01036 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.04262 0.00000 0.07048 0.00000
16 2S 0.00000 0.00431 0.00000 0.12240 0.00000
17 3S 0.00000 1.24870 0.00000 -0.70307 0.00000
18 4PX 0.00000 0.00000 -1.03469 0.00000 0.00000
19 4PY -0.36064 0.00000 0.00000 0.00000 -0.27997
20 4PZ 0.00000 0.03960 0.00000 0.03210 0.00000
21 5PX 0.00000 0.00000 1.06484 0.00000 0.00000
22 5PY -1.40846 0.00000 0.00000 0.00000 2.03196
23 5PZ 0.00000 1.75114 0.00000 0.33254 0.00000
24 6D 0 0.00000 0.02671 0.00000 0.00196 0.00000
25 6D+1 0.00000 0.00000 -0.03186 0.00000 0.00000
26 6D-1 0.02722 0.00000 0.00000 0.00000 0.08924
27 6D+2 0.00000 -0.00056 0.00000 -0.26833 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.05384 0.00751 0.00000 0.81182 -0.70450
30 2S 1.86343 0.14989 0.00000 -0.27884 -0.58511
31 3PX 0.00000 0.00000 -0.04438 0.00000 0.00000
32 3PY -0.01377 0.01280 0.00000 0.12114 0.04072
33 3PZ 0.01279 0.01620 0.00000 -0.01134 0.05641
34 4 H 1S 0.05384 0.00751 0.00000 0.81182 0.70450
35 2S -1.86343 0.14989 0.00000 -0.27884 0.58511
36 3PX 0.00000 0.00000 -0.04438 0.00000 0.00000
37 3PY -0.01377 -0.01280 0.00000 -0.12114 0.04072
38 3PZ -0.01279 0.01620 0.00000 -0.01134 -0.05641
16 17 18 19 20
(B2)--V (A1)--V (A1)--V (A1)--V (A2)--V
Eigenvalues -- 0.81280 0.90277 0.97128 1.10729 1.15664
1 1 O 1S 0.00000 0.05069 -0.00166 0.06065 0.00000
2 2S 0.00000 -0.17345 0.06390 -0.18722 0.00000
3 3S 0.00000 0.11009 -0.76349 -0.85938 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.04946 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.27366 -0.36246 -0.53614 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00903 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.46980 0.40706 1.52041 0.00000
10 6D 0 0.00000 0.08249 -0.07585 0.02195 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.02940 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00450 0.00842 -0.00273 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.04086
15 2 C 1S 0.00000 -0.03965 0.02456 0.04208 0.00000
16 2S 0.00000 -0.18985 -1.58054 0.92707 0.00000
17 3S 0.00000 1.71984 3.47096 0.00985 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.83514 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.99464 0.01311 0.39825 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 1.61337 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 -1.15630 -0.16222 0.54574 0.00000
24 6D 0 0.00000 -0.29119 0.27297 0.38387 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.35356 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 -0.06937 -0.05779 -0.01373 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.65743
29 3 H 1S 0.34640 -0.03940 0.01636 0.02191 0.00000
30 2S -1.44744 -0.75551 -1.01090 0.21533 0.00000
31 3PX 0.00000 0.00000 0.00000 0.00000 0.34122
32 3PY 0.17340 0.14995 0.11187 -0.05626 0.00000
33 3PZ -0.15814 -0.01321 -0.15783 -0.06585 0.00000
34 4 H 1S -0.34640 -0.03940 0.01636 0.02191 0.00000
35 2S 1.44744 -0.75551 -1.01090 0.21533 0.00000
36 3PX 0.00000 0.00000 0.00000 0.00000 -0.34122
37 3PY 0.17340 -0.14995 -0.11187 0.05626 0.00000
38 3PZ 0.15814 -0.01321 -0.15783 -0.06585 0.00000
21 22 23 24 25
(B1)--V (B2)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 1.29128 1.32505 1.41170 1.67098 1.69401
1 1 O 1S 0.00000 0.00000 0.00000 -0.00405 0.00000
2 2S 0.00000 0.00000 0.00000 -0.13248 0.00000
3 3S 0.00000 0.00000 0.00000 0.29588 0.00000
4 4PX -0.95850 0.00000 -0.14376 0.00000 0.00000
5 4PY 0.00000 -0.81896 0.00000 0.00000 0.22544
6 4PZ 0.00000 0.00000 0.00000 -0.12800 0.00000
7 5PX 1.24819 0.00000 -0.48670 0.00000 0.00000
8 5PY 0.00000 1.46667 0.00000 0.00000 -0.56918
9 5PZ 0.00000 0.00000 0.00000 0.14778 0.00000
10 6D 0 0.00000 0.00000 0.00000 -0.02005 0.00000
11 6D+1 0.03016 0.00000 -0.08519 0.00000 0.00000
12 6D-1 0.00000 0.04805 0.00000 0.00000 -0.02774
13 6D+2 0.00000 0.00000 0.00000 -0.10470 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 -0.03806 0.00000
16 2S 0.00000 0.00000 0.00000 -0.51300 0.00000
17 3S 0.00000 0.00000 0.00000 1.26313 0.00000
18 4PX 0.06432 0.00000 0.03728 0.00000 0.00000
19 4PY 0.00000 0.22411 0.00000 0.00000 -0.09387
20 4PZ 0.00000 0.00000 0.00000 -0.01024 0.00000
21 5PX -0.40957 0.00000 0.44717 0.00000 0.00000
22 5PY 0.00000 -1.21221 0.00000 0.00000 1.37113
23 5PZ 0.00000 0.00000 0.00000 -0.80387 0.00000
24 6D 0 0.00000 0.00000 0.00000 0.06738 0.00000
25 6D+1 -0.17976 0.00000 0.85217 0.00000 0.00000
26 6D-1 0.00000 -0.44284 0.00000 0.00000 -0.14078
27 6D+2 0.00000 0.00000 0.00000 -0.89734 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 -0.06694 0.00000 -0.68012 -0.44477
30 2S 0.00000 0.59689 0.00000 -0.23656 -0.44182
31 3PX -0.09529 0.00000 -0.31627 0.00000 0.00000
32 3PY 0.00000 -0.03047 0.00000 -0.00390 -0.50754
33 3PZ 0.00000 -0.04111 0.00000 0.28630 -0.48577
34 4 H 1S 0.00000 0.06694 0.00000 -0.68012 0.44477
35 2S 0.00000 -0.59689 0.00000 -0.23656 0.44182
36 3PX -0.09529 0.00000 -0.31627 0.00000 0.00000
37 3PY 0.00000 -0.03047 0.00000 0.00390 -0.50754
38 3PZ 0.00000 0.04111 0.00000 0.28630 0.48577
26 27 28 29 30
(A1)--V (B1)--V (B2)--V (A1)--V (A2)--V
Eigenvalues -- 1.83965 1.94887 1.95021 1.97966 1.99469
1 1 O 1S -0.03312 0.00000 0.00000 -0.01311 0.00000
2 2S 0.77120 0.00000 0.00000 -1.35080 0.00000
3 3S -0.54061 0.00000 0.00000 3.62055 0.00000
4 4PX 0.00000 -0.25588 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.37415 0.00000 0.00000
6 4PZ -0.51565 0.00000 0.00000 -0.50667 0.00000
7 5PX 0.00000 0.11513 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.12327 0.00000 0.00000
9 5PZ 0.53549 0.00000 0.00000 -0.81683 0.00000
10 6D 0 0.02666 0.00000 0.00000 -0.10567 0.00000
11 6D+1 0.00000 -0.07602 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.18727 0.00000 0.00000
13 6D+2 0.05180 0.00000 0.00000 0.01531 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.16969
15 2 C 1S 0.05349 0.00000 0.00000 0.01895 0.00000
16 2S 0.03834 0.00000 0.00000 -0.07842 0.00000
17 3S 0.27574 0.00000 0.00000 -1.91552 0.00000
18 4PX 0.00000 -0.21257 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.19966 0.00000 0.00000
20 4PZ -0.22001 0.00000 0.00000 -0.60017 0.00000
21 5PX 0.00000 -0.33581 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.17759 0.00000 0.00000
23 5PZ -0.29980 0.00000 0.00000 -1.28764 0.00000
24 6D 0 -0.16742 0.00000 0.00000 -0.87201 0.00000
25 6D+1 0.00000 0.69230 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.79789 0.00000 0.00000
27 6D+2 0.45706 0.00000 0.00000 0.05462 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.92191
29 3 H 1S 0.03087 0.00000 0.42692 0.04625 0.00000
30 2S -0.09356 0.00000 -0.24374 -0.02078 0.00000
31 3PX 0.00000 0.75841 0.00000 0.00000 -0.74340
32 3PY 0.30993 0.00000 0.08974 0.05452 0.00000
33 3PZ 0.50789 0.00000 -0.48282 -0.04127 0.00000
34 4 H 1S 0.03087 0.00000 -0.42692 0.04625 0.00000
35 2S -0.09356 0.00000 0.24374 -0.02078 0.00000
36 3PX 0.00000 0.75841 0.00000 0.00000 0.74340
37 3PY -0.30993 0.00000 0.08974 -0.05452 0.00000
38 3PZ 0.50789 0.00000 0.48282 -0.04127 0.00000
31 32 33 34 35
(A1)--V (B2)--V (A1)--V (A2)--V (A1)--V
Eigenvalues -- 2.56888 2.66538 2.73994 3.04407 3.16646
1 1 O 1S 0.00850 0.00000 -0.00810 0.00000 0.00996
2 2S -0.40488 0.00000 -1.09459 0.00000 0.52070
3 3S 0.08249 0.00000 1.15442 0.00000 -0.66307
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.21987 0.00000 0.00000 0.00000
6 4PZ 0.28055 0.00000 0.48038 0.00000 -0.20197
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 -0.21802 0.00000 0.00000 0.00000
9 5PZ -0.01180 0.00000 -0.45518 0.00000 0.26913
10 6D 0 -0.01856 0.00000 -0.09893 0.00000 0.07637
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.20480 0.00000 0.00000 0.00000
13 6D+2 -0.17205 0.00000 0.47468 0.00000 0.86814
14 6D-2 0.00000 0.00000 0.00000 0.99341 0.00000
15 2 C 1S -0.07107 0.00000 -0.02248 0.00000 -0.01520
16 2S 0.77248 0.00000 -0.39918 0.00000 0.36541
17 3S 1.42451 0.00000 -0.85949 0.00000 1.12064
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 1.30776 0.00000 0.00000 0.00000
20 4PZ -0.58954 0.00000 0.35598 0.00000 -0.36794
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 1.11615 0.00000 0.00000 0.00000
23 5PZ -0.47045 0.00000 -0.30249 0.00000 -0.01285
24 6D 0 0.57762 0.00000 0.95396 0.00000 -0.42498
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -1.12549 0.00000 0.00000 0.00000
27 6D+2 -0.47536 0.00000 0.55013 0.00000 -0.79125
28 6D-2 0.00000 0.00000 0.00000 -0.34122 0.00000
29 3 H 1S -0.74317 -1.12322 0.45932 0.00000 -0.63437
30 2S -0.51546 -0.66073 0.08567 0.00000 -0.20021
31 3PX 0.00000 0.00000 0.00000 0.16920 0.00000
32 3PY 1.00429 0.92875 -0.06675 0.00000 0.27172
33 3PZ -0.23961 -0.58729 0.69002 0.00000 -0.50959
34 4 H 1S -0.74317 1.12322 0.45932 0.00000 -0.63437
35 2S -0.51546 0.66073 0.08567 0.00000 -0.20021
36 3PX 0.00000 0.00000 0.00000 -0.16920 0.00000
37 3PY -1.00429 0.92875 0.06675 0.00000 -0.27172
38 3PZ -0.23961 0.58729 0.69002 0.00000 -0.50959
36 37 38
(B1)--V (B2)--V (A1)--V
Eigenvalues -- 3.42957 3.72487 3.84250
1 1 O 1S 0.00000 0.00000 -0.04391
2 2S 0.00000 0.00000 -0.54991
3 3S 0.00000 0.00000 1.99329
4 4PX 0.00364 0.00000 0.00000
5 4PY 0.00000 -0.08874 0.00000
6 4PZ 0.00000 0.00000 -0.17393
7 5PX -0.38348 0.00000 0.00000
8 5PY 0.00000 -0.42916 0.00000
9 5PZ 0.00000 0.00000 -1.08185
10 6D 0 0.00000 0.00000 1.19355
11 6D+1 1.10101 0.00000 0.00000
12 6D-1 0.00000 1.11532 0.00000
13 6D+2 0.00000 0.00000 -0.02022
14 6D-2 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 -0.00728
16 2S 0.00000 0.00000 -0.94961
17 3S 0.00000 0.00000 -0.97156
18 4PX 0.20796 0.00000 0.00000
19 4PY 0.00000 -0.27528 0.00000
20 4PZ 0.00000 0.00000 -0.88752
21 5PX 0.14871 0.00000 0.00000
22 5PY 0.00000 0.01037 0.00000
23 5PZ 0.00000 0.00000 -0.39942
24 6D 0 0.00000 0.00000 -0.43404
25 6D+1 0.63267 0.00000 0.00000
26 6D-1 0.00000 1.24158 0.00000
27 6D+2 0.00000 0.00000 0.07596
28 6D-2 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 0.60362 0.09923
30 2S 0.00000 -0.03362 0.05144
31 3PX 0.08769 0.00000 0.00000
32 3PY 0.00000 -0.44048 -0.08033
33 3PZ 0.00000 0.01519 0.02977
34 4 H 1S 0.00000 -0.60362 0.09923
35 2S 0.00000 0.03362 0.05144
36 3PX 0.08769 0.00000 0.00000
37 3PY 0.00000 -0.44048 0.08033
38 3PZ 0.00000 -0.01519 0.02977
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04457
2 2S -0.09070 0.22599
3 3S -0.11973 0.24447 0.28586
4 4PX 0.00000 0.00000 0.00000 0.23646
5 4PY 0.00000 0.00000 0.00000 0.00000 0.41010
6 4PZ -0.02140 0.04724 0.12797 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.16521 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.29624
9 5PZ -0.01962 0.04799 0.09457 0.00000 0.00000
10 6D 0 -0.00064 0.00142 -0.00313 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.01478 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01254
13 6D+2 0.00002 -0.00048 -0.00067 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00643 -0.01151 -0.00044 0.00000 0.00000
16 2S -0.00771 0.01170 -0.02026 0.00000 0.00000
17 3S 0.00253 -0.00301 -0.00819 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.16459 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.03102
20 4PZ -0.02598 0.05253 0.00296 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.10251 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.02197
23 5PZ -0.00565 0.01517 0.01270 0.00000 0.00000
24 6D 0 -0.00746 0.01391 0.00935 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.02689 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.04326
27 6D+2 -0.00189 0.00339 0.00200 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.00388 -0.01050 -0.00630 0.00000 -0.05277
30 2S -0.00079 0.00181 0.00796 0.00000 -0.07177
31 3PX 0.00000 0.00000 0.00000 0.00442 0.00000
32 3PY -0.00003 0.00015 -0.00009 0.00000 -0.00266
33 3PZ -0.00095 0.00110 -0.00030 0.00000 -0.00078
34 4 H 1S 0.00388 -0.01050 -0.00630 0.00000 0.05277
35 2S -0.00079 0.00181 0.00796 0.00000 0.07177
36 3PX 0.00000 0.00000 0.00000 0.00442 0.00000
37 3PY 0.00003 -0.00015 0.00009 0.00000 -0.00266
38 3PZ -0.00095 0.00110 -0.00030 0.00000 0.00078
6 7 8 9 10
6 4PZ 0.29221
7 5PX 0.00000 0.11542
8 5PY 0.00000 0.00000 0.21674
9 5PZ 0.16697 0.00000 0.00000 0.09752
10 6D 0 -0.01681 0.00000 0.00000 -0.00918 0.00106
11 6D+1 0.00000 -0.01033 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00844 0.00000 0.00000
13 6D+2 -0.00065 0.00000 0.00000 -0.00040 0.00003
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.04602 0.00000 0.00000 0.02426 -0.00340
16 2S -0.11279 0.00000 0.00000 -0.05837 0.00817
17 3S -0.01431 0.00000 0.00000 -0.00587 0.00164
18 4PX 0.00000 0.11499 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.00070 0.00000 0.00000
20 4PZ -0.19134 0.00000 0.00000 -0.10345 0.01185
21 5PX 0.00000 0.07162 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00876 0.00000 0.00000
23 5PZ -0.01188 0.00000 0.00000 -0.00593 0.00073
24 6D 0 -0.01827 0.00000 0.00000 -0.00886 0.00136
25 6D+1 0.00000 0.01878 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.03283 0.00000 0.00000
27 6D+2 -0.00560 0.00000 0.00000 -0.00285 0.00038
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.02090 0.00000 -0.05604 0.01306 -0.00061
30 2S 0.02322 0.00000 -0.06002 0.01352 -0.00122
31 3PX 0.00000 0.00309 0.00000 0.00000 0.00000
32 3PY -0.00139 0.00000 -0.00107 -0.00102 -0.00001
33 3PZ -0.00507 0.00000 -0.00128 -0.00260 0.00037
34 4 H 1S 0.02090 0.00000 0.05604 0.01306 -0.00061
35 2S 0.02322 0.00000 0.06002 0.01352 -0.00122
36 3PX 0.00000 0.00309 0.00000 0.00000 0.00000
37 3PY 0.00139 0.00000 -0.00107 0.00102 0.00001
38 3PZ -0.00507 0.00000 0.00128 -0.00260 0.00037
11 12 13 14 15
11 6D+1 0.00092
12 6D-1 0.00000 0.00052
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 -0.00004 0.00000 1.03071
16 2S 0.00000 0.00000 0.00040 0.00000 -0.05984
17 3S 0.00000 0.00000 0.00018 0.00000 -0.04888
18 4PX -0.01029 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.00612 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00015 0.00000 0.00043
21 5PX -0.00641 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.00226 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 -0.00005 0.00000 0.01187
24 6D 0 0.00000 0.00000 0.00001 0.00000 -0.00291
25 6D+1 -0.00168 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00097 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00072
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 -0.00240 0.00013 0.00000 -0.03915
30 2S 0.00000 0.00036 -0.00002 0.00000 -0.00247
31 3PX -0.00028 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00027 -0.00001 0.00000 0.00483
33 3PZ 0.00000 -0.00014 0.00001 0.00000 -0.00319
34 4 H 1S 0.00000 0.00240 0.00013 0.00000 -0.03915
35 2S 0.00000 -0.00036 -0.00002 0.00000 -0.00247
36 3PX -0.00028 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 0.00027 0.00001 0.00000 -0.00483
38 3PZ 0.00000 0.00014 0.00001 0.00000 -0.00319
16 17 18 19 20
16 2S 0.16606
17 3S 0.09354 0.06658
18 4PX 0.00000 0.00000 0.11456
19 4PY 0.00000 0.00000 0.00000 0.19651
20 4PZ 0.00619 -0.04999 0.00000 0.00000 0.21025
21 5PX 0.00000 0.00000 0.07135 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.06143 0.00000
23 5PZ -0.02234 -0.02135 0.00000 0.00000 0.03393
24 6D 0 0.00793 -0.00025 0.00000 0.00000 0.01940
25 6D+1 0.00000 0.00000 0.01871 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.01001 0.00000
27 6D+2 0.00034 -0.00153 0.00000 0.00000 0.00692
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.08092 0.06689 0.00000 0.14656 -0.07989
30 2S 0.00676 0.01079 0.00000 0.06329 -0.02665
31 3PX 0.00000 0.00000 0.00308 0.00000 0.00000
32 3PY -0.00926 -0.00729 0.00000 -0.00737 0.00765
33 3PZ 0.00632 0.00330 0.00000 0.00597 0.00131
34 4 H 1S 0.08092 0.06689 0.00000 -0.14656 -0.07989
35 2S 0.00676 0.01079 0.00000 -0.06329 -0.02665
36 3PX 0.00000 0.00000 0.00308 0.00000 0.00000
37 3PY 0.00926 0.00729 0.00000 -0.00737 -0.00765
38 3PZ 0.00632 0.00330 0.00000 -0.00597 0.00131
21 22 23 24 25
21 5PX 0.04444
22 5PY 0.00000 0.01958
23 5PZ 0.00000 0.00000 0.00908
24 6D 0 0.00000 0.00000 0.00242 0.00247
25 6D+1 0.01165 0.00000 0.00000 0.00000 0.00306
26 6D-1 0.00000 -0.00177 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00116 0.00071 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 0.04352 -0.02448 -0.00350 0.00000
30 2S 0.00000 0.01731 -0.00505 -0.00180 0.00000
31 3PX 0.00192 0.00000 0.00000 0.00000 0.00050
32 3PY 0.00000 -0.00235 0.00253 0.00024 0.00000
33 3PZ 0.00000 0.00181 -0.00066 0.00042 0.00000
34 4 H 1S 0.00000 -0.04352 -0.02448 -0.00350 0.00000
35 2S 0.00000 -0.01731 -0.00505 -0.00180 0.00000
36 3PX 0.00192 0.00000 0.00000 0.00000 0.00050
37 3PY 0.00000 -0.00235 -0.00253 -0.00024 0.00000
38 3PZ 0.00000 -0.00181 -0.00066 0.00042 0.00000
26 27 28 29 30
26 6D-1 0.00547
27 6D+2 0.00000 0.00024
28 6D-2 0.00000 0.00000 0.00000
29 3 H 1S -0.01587 -0.00252 0.00000 0.19586
30 2S -0.01227 -0.00081 0.00000 0.07659 0.04091
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00021 0.00023 0.00000 -0.01293 -0.00352
33 3PZ -0.00049 0.00005 0.00000 0.00744 0.00240
34 4 H 1S 0.01587 -0.00252 0.00000 -0.05120 -0.04844
35 2S 0.01227 -0.00081 0.00000 -0.04844 -0.03286
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00021 -0.00023 0.00000 0.00249 -0.00063
38 3PZ 0.00049 0.00005 0.00000 -0.00210 -0.00213
31 32 33 34 35
31 3PX 0.00008
32 3PY 0.00000 0.00111
33 3PZ 0.00000 -0.00053 0.00044
34 4 H 1S 0.00000 -0.00249 -0.00210 0.19586
35 2S 0.00000 0.00063 -0.00213 0.07659 0.04091
36 3PX 0.00008 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 -0.00055 0.00010 0.01293 0.00352
38 3PZ 0.00000 -0.00010 0.00006 0.00744 0.00240
36 37 38
36 3PX 0.00008
37 3PY 0.00000 0.00111
38 3PZ 0.00000 0.00053 0.00044
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04457
2 2S -0.09070 0.22599
3 3S -0.11973 0.24447 0.28586
4 4PX 0.00000 0.00000 0.00000 0.23646
5 4PY 0.00000 0.00000 0.00000 0.00000 0.41010
6 4PZ -0.02140 0.04724 0.12797 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.16521 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.29624
9 5PZ -0.01962 0.04799 0.09457 0.00000 0.00000
10 6D 0 -0.00064 0.00142 -0.00313 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.01478 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01254
13 6D+2 0.00002 -0.00048 -0.00067 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00643 -0.01151 -0.00044 0.00000 0.00000
16 2S -0.00771 0.01170 -0.02026 0.00000 0.00000
17 3S 0.00253 -0.00301 -0.00819 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.16459 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.03102
20 4PZ -0.02598 0.05253 0.00296 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.10251 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.02197
23 5PZ -0.00565 0.01517 0.01270 0.00000 0.00000
24 6D 0 -0.00746 0.01391 0.00935 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.02689 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.04326
27 6D+2 -0.00189 0.00339 0.00200 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.00388 -0.01050 -0.00630 0.00000 -0.05277
30 2S -0.00079 0.00181 0.00796 0.00000 -0.07177
31 3PX 0.00000 0.00000 0.00000 0.00442 0.00000
32 3PY -0.00003 0.00015 -0.00009 0.00000 -0.00266
33 3PZ -0.00095 0.00110 -0.00030 0.00000 -0.00078
34 4 H 1S 0.00388 -0.01050 -0.00630 0.00000 0.05277
35 2S -0.00079 0.00181 0.00796 0.00000 0.07177
36 3PX 0.00000 0.00000 0.00000 0.00442 0.00000
37 3PY 0.00003 -0.00015 0.00009 0.00000 -0.00266
38 3PZ -0.00095 0.00110 -0.00030 0.00000 0.00078
6 7 8 9 10
6 4PZ 0.29221
7 5PX 0.00000 0.11542
8 5PY 0.00000 0.00000 0.21674
9 5PZ 0.16697 0.00000 0.00000 0.09752
10 6D 0 -0.01681 0.00000 0.00000 -0.00918 0.00106
11 6D+1 0.00000 -0.01033 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00844 0.00000 0.00000
13 6D+2 -0.00065 0.00000 0.00000 -0.00040 0.00003
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.04602 0.00000 0.00000 0.02426 -0.00340
16 2S -0.11279 0.00000 0.00000 -0.05837 0.00817
17 3S -0.01431 0.00000 0.00000 -0.00587 0.00164
18 4PX 0.00000 0.11499 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.00070 0.00000 0.00000
20 4PZ -0.19134 0.00000 0.00000 -0.10345 0.01185
21 5PX 0.00000 0.07162 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00876 0.00000 0.00000
23 5PZ -0.01188 0.00000 0.00000 -0.00593 0.00073
24 6D 0 -0.01827 0.00000 0.00000 -0.00886 0.00136
25 6D+1 0.00000 0.01878 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.03283 0.00000 0.00000
27 6D+2 -0.00560 0.00000 0.00000 -0.00285 0.00038
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.02090 0.00000 -0.05604 0.01306 -0.00061
30 2S 0.02322 0.00000 -0.06002 0.01352 -0.00122
31 3PX 0.00000 0.00309 0.00000 0.00000 0.00000
32 3PY -0.00139 0.00000 -0.00107 -0.00102 -0.00001
33 3PZ -0.00507 0.00000 -0.00128 -0.00260 0.00037
34 4 H 1S 0.02090 0.00000 0.05604 0.01306 -0.00061
35 2S 0.02322 0.00000 0.06002 0.01352 -0.00122
36 3PX 0.00000 0.00309 0.00000 0.00000 0.00000
37 3PY 0.00139 0.00000 -0.00107 0.00102 0.00001
38 3PZ -0.00507 0.00000 0.00128 -0.00260 0.00037
11 12 13 14 15
11 6D+1 0.00092
12 6D-1 0.00000 0.00052
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 -0.00004 0.00000 1.03071
16 2S 0.00000 0.00000 0.00040 0.00000 -0.05984
17 3S 0.00000 0.00000 0.00018 0.00000 -0.04888
18 4PX -0.01029 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.00612 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00015 0.00000 0.00043
21 5PX -0.00641 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.00226 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 -0.00005 0.00000 0.01187
24 6D 0 0.00000 0.00000 0.00001 0.00000 -0.00291
25 6D+1 -0.00168 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00097 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00072
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 -0.00240 0.00013 0.00000 -0.03915
30 2S 0.00000 0.00036 -0.00002 0.00000 -0.00247
31 3PX -0.00028 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00027 -0.00001 0.00000 0.00483
33 3PZ 0.00000 -0.00014 0.00001 0.00000 -0.00319
34 4 H 1S 0.00000 0.00240 0.00013 0.00000 -0.03915
35 2S 0.00000 -0.00036 -0.00002 0.00000 -0.00247
36 3PX -0.00028 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 0.00027 0.00001 0.00000 -0.00483
38 3PZ 0.00000 0.00014 0.00001 0.00000 -0.00319
16 17 18 19 20
16 2S 0.16606
17 3S 0.09354 0.06658
18 4PX 0.00000 0.00000 0.11456
19 4PY 0.00000 0.00000 0.00000 0.19651
20 4PZ 0.00619 -0.04999 0.00000 0.00000 0.21025
21 5PX 0.00000 0.00000 0.07135 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.06143 0.00000
23 5PZ -0.02234 -0.02135 0.00000 0.00000 0.03393
24 6D 0 0.00793 -0.00025 0.00000 0.00000 0.01940
25 6D+1 0.00000 0.00000 0.01871 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.01001 0.00000
27 6D+2 0.00034 -0.00153 0.00000 0.00000 0.00692
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.08092 0.06689 0.00000 0.14656 -0.07989
30 2S 0.00676 0.01079 0.00000 0.06329 -0.02665
31 3PX 0.00000 0.00000 0.00308 0.00000 0.00000
32 3PY -0.00926 -0.00729 0.00000 -0.00737 0.00765
33 3PZ 0.00632 0.00330 0.00000 0.00597 0.00131
34 4 H 1S 0.08092 0.06689 0.00000 -0.14656 -0.07989
35 2S 0.00676 0.01079 0.00000 -0.06329 -0.02665
36 3PX 0.00000 0.00000 0.00308 0.00000 0.00000
37 3PY 0.00926 0.00729 0.00000 -0.00737 -0.00765
38 3PZ 0.00632 0.00330 0.00000 -0.00597 0.00131
21 22 23 24 25
21 5PX 0.04444
22 5PY 0.00000 0.01958
23 5PZ 0.00000 0.00000 0.00908
24 6D 0 0.00000 0.00000 0.00242 0.00247
25 6D+1 0.01165 0.00000 0.00000 0.00000 0.00306
26 6D-1 0.00000 -0.00177 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00116 0.00071 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 0.04352 -0.02448 -0.00350 0.00000
30 2S 0.00000 0.01731 -0.00505 -0.00180 0.00000
31 3PX 0.00192 0.00000 0.00000 0.00000 0.00050
32 3PY 0.00000 -0.00235 0.00253 0.00024 0.00000
33 3PZ 0.00000 0.00181 -0.00066 0.00042 0.00000
34 4 H 1S 0.00000 -0.04352 -0.02448 -0.00350 0.00000
35 2S 0.00000 -0.01731 -0.00505 -0.00180 0.00000
36 3PX 0.00192 0.00000 0.00000 0.00000 0.00050
37 3PY 0.00000 -0.00235 -0.00253 -0.00024 0.00000
38 3PZ 0.00000 -0.00181 -0.00066 0.00042 0.00000
26 27 28 29 30
26 6D-1 0.00547
27 6D+2 0.00000 0.00024
28 6D-2 0.00000 0.00000 0.00000
29 3 H 1S -0.01587 -0.00252 0.00000 0.19586
30 2S -0.01227 -0.00081 0.00000 0.07659 0.04091
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00021 0.00023 0.00000 -0.01293 -0.00352
33 3PZ -0.00049 0.00005 0.00000 0.00744 0.00240
34 4 H 1S 0.01587 -0.00252 0.00000 -0.05120 -0.04844
35 2S 0.01227 -0.00081 0.00000 -0.04844 -0.03286
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00021 -0.00023 0.00000 0.00249 -0.00063
38 3PZ 0.00049 0.00005 0.00000 -0.00210 -0.00213
31 32 33 34 35
31 3PX 0.00008
32 3PY 0.00000 0.00111
33 3PZ 0.00000 -0.00053 0.00044
34 4 H 1S 0.00000 -0.00249 -0.00210 0.19586
35 2S 0.00000 0.00063 -0.00213 0.07659 0.04091
36 3PX 0.00008 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 -0.00055 0.00010 0.01293 0.00352
38 3PZ 0.00000 -0.00010 0.00006 0.00744 0.00240
36 37 38
36 3PX 0.00008
37 3PY 0.00000 0.00111
38 3PZ 0.00000 0.00053 0.00044
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.08914
2 2S -0.04085 0.45197
3 3S -0.04402 0.38735 0.57171
4 4PX 0.00000 0.00000 0.00000 0.47292
5 4PY 0.00000 0.00000 0.00000 0.00000 0.82021
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.16563 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.29699
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.00021 -0.00006 0.00000 0.00000
16 2S -0.00036 0.00419 -0.01492 0.00000 0.00000
17 3S 0.00026 -0.00175 -0.00888 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.03039 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00573
20 4PZ -0.00247 0.02949 0.00208 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.03074 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00659
23 5PZ -0.00103 0.01350 0.01628 0.00000 0.00000
24 6D 0 -0.00166 0.01158 0.00527 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.01375 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.02213
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 -0.00018 -0.00075 0.00000 -0.00065
30 2S -0.00003 0.00037 0.00383 0.00000 -0.00426
31 3PX 0.00000 0.00000 0.00000 0.00001 0.00000
32 3PY 0.00000 0.00000 0.00001 0.00000 0.00001
33 3PZ 0.00000 0.00002 -0.00004 0.00000 -0.00001
34 4 H 1S 0.00000 -0.00018 -0.00075 0.00000 -0.00065
35 2S -0.00003 0.00037 0.00383 0.00000 -0.00426
36 3PX 0.00000 0.00000 0.00000 0.00001 0.00000
37 3PY 0.00000 0.00000 0.00001 0.00000 0.00001
38 3PZ 0.00000 0.00002 -0.00004 0.00000 -0.00001
6 7 8 9 10
6 4PZ 0.58441
7 5PX 0.00000 0.23085
8 5PY 0.00000 0.00000 0.43348
9 5PZ 0.16740 0.00000 0.00000 0.19504
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00211
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00187 0.00000 0.00000 -0.00746 -0.00029
16 2S 0.04618 0.00000 0.00000 0.06775 0.00301
17 3S 0.00395 0.00000 0.00000 0.00577 0.00016
18 4PX 0.00000 0.06646 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.00041 0.00000 0.00000
20 4PZ 0.10702 0.00000 0.00000 0.05677 0.00518
21 5PX 0.00000 0.07765 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00949 0.00000 0.00000
23 5PZ 0.00134 0.00000 0.00000 0.00004 -0.00005
24 6D 0 0.01002 0.00000 0.00000 -0.00044 0.00025
25 6D+1 0.00000 0.01417 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.02476 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.00049 0.00000 -0.00898 -0.00401 -0.00001
30 2S -0.00264 0.00000 -0.01758 -0.00759 -0.00005
31 3PX 0.00000 0.00025 0.00000 0.00000 0.00000
32 3PY -0.00002 0.00000 0.00002 -0.00020 0.00000
33 3PZ 0.00012 0.00000 -0.00025 0.00076 0.00001
34 4 H 1S -0.00049 0.00000 -0.00898 -0.00401 -0.00001
35 2S -0.00264 0.00000 -0.01758 -0.00759 -0.00005
36 3PX 0.00000 0.00025 0.00000 0.00000 0.00000
37 3PY -0.00002 0.00000 0.00002 -0.00020 0.00000
38 3PZ 0.00012 0.00000 -0.00025 0.00076 0.00001
11 12 13 14 15
11 6D+1 0.00185
12 6D-1 0.00000 0.00104
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06142
16 2S 0.00000 0.00000 0.00000 0.00000 -0.02467
17 3S 0.00000 0.00000 0.00000 0.00000 -0.01756
18 4PX 0.00338 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00201 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00115 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00041 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00108 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00062 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 0.00006 0.00000 0.00000 -0.00384
30 2S 0.00000 -0.00002 0.00000 0.00000 -0.00044
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00000 -0.00075
33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00031
34 4 H 1S 0.00000 0.00006 0.00000 0.00000 -0.00384
35 2S 0.00000 -0.00002 0.00000 0.00000 -0.00044
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 0.00000 0.00000 0.00000 -0.00075
38 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00031
16 17 18 19 20
16 2S 0.33211
17 3S 0.14974 0.13316
18 4PX 0.00000 0.00000 0.22911
19 4PY 0.00000 0.00000 0.00000 0.39303
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.42050
21 5PX 0.00000 0.00000 0.07574 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.06521 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.03602
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.05263 0.06023 0.00000 0.09474 0.03287
30 2S 0.00630 0.01570 0.00000 0.02240 0.00600
31 3PX 0.00000 0.00000 0.00129 0.00000 0.00000
32 3PY 0.00614 0.00300 0.00000 0.00343 0.00431
33 3PZ 0.00266 0.00086 0.00000 0.00336 0.00008
34 4 H 1S 0.05263 0.06023 0.00000 0.09474 0.03287
35 2S 0.00630 0.01570 0.00000 0.02240 0.00600
36 3PX 0.00000 0.00000 0.00129 0.00000 0.00000
37 3PY 0.00614 0.00300 0.00000 0.00343 0.00431
38 3PZ 0.00266 0.00086 0.00000 0.00336 0.00008
21 22 23 24 25
21 5PX 0.08887
22 5PY 0.00000 0.03915
23 5PZ 0.00000 0.00000 0.01817
24 6D 0 0.00000 0.00000 0.00000 0.00494
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00611
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 0.04139 0.01482 0.00019 0.00000
30 2S 0.00000 0.01566 0.00291 0.00002 0.00000
31 3PX 0.00109 0.00000 0.00000 0.00000 -0.00023
32 3PY 0.00000 -0.00029 0.00072 -0.00008 0.00000
33 3PZ 0.00000 0.00052 -0.00026 -0.00025 0.00000
34 4 H 1S 0.00000 0.04139 0.01482 0.00019 0.00000
35 2S 0.00000 0.01566 0.00291 0.00002 0.00000
36 3PX 0.00109 0.00000 0.00000 0.00000 -0.00023
37 3PY 0.00000 -0.00029 0.00072 -0.00008 0.00000
38 3PZ 0.00000 0.00052 -0.00026 -0.00025 0.00000
26 27 28 29 30
26 6D-1 0.01094
27 6D+2 0.00000 0.00048
28 6D-2 0.00000 0.00000 0.00000
29 3 H 1S 0.00997 0.00124 0.00000 0.39171
30 2S 0.00155 0.00008 0.00000 0.10491 0.08181
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00009 0.00000 0.00000 0.00000 0.00000
33 3PZ -0.00007 -0.00002 0.00000 0.00000 0.00000
34 4 H 1S 0.00997 0.00124 0.00000 -0.00446 -0.01948
35 2S 0.00155 0.00008 0.00000 -0.01948 -0.03057
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00009 0.00000 0.00000 0.00028 -0.00017
38 3PZ -0.00007 -0.00002 0.00000 0.00000 0.00000
31 32 33 34 35
31 3PX 0.00017
32 3PY 0.00000 0.00222
33 3PZ 0.00000 0.00000 0.00087
34 4 H 1S 0.00000 0.00028 0.00000 0.39171
35 2S 0.00000 -0.00017 0.00000 0.10491 0.08181
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 0.00009 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38
36 3PX 0.00017
37 3PY 0.00000 0.00222
38 3PZ 0.00000 0.00000 0.00087
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.99897 0.99949 0.99949 0.00000
2 2S 0.85570 0.42785 0.42785 0.00000
3 3S 0.92092 0.46046 0.46046 0.00000
4 4PX 0.71346 0.35673 0.35673 0.00000
5 4PY 1.14183 0.57092 0.57092 0.00000
6 4PZ 0.91238 0.45619 0.45619 0.00000
7 5PX 0.55525 0.27762 0.27762 0.00000
8 5PY 0.71076 0.35538 0.35538 0.00000
9 5PZ 0.46278 0.23139 0.23139 0.00000
10 6D 0 0.01027 0.00513 0.00513 0.00000
11 6D+1 0.00746 0.00373 0.00373 0.00000
12 6D-1 0.00419 0.00210 0.00210 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 1.99864 0.99932 0.99932 0.00000
16 2S 0.69847 0.34923 0.34923 0.00000
17 3S 0.42443 0.21222 0.21222 0.00000
18 4PX 0.40767 0.20383 0.20383 0.00000
19 4PY 0.71342 0.35671 0.35671 0.00000
20 4PZ 0.74112 0.37056 0.37056 0.00000
21 5PX 0.27634 0.13817 0.13817 0.00000
22 5PY 0.23542 0.11771 0.11771 0.00000
23 5PZ 0.12067 0.06034 0.06034 0.00000
24 6D 0 0.02972 0.01486 0.01486 0.00000
25 6D+1 0.03465 0.01732 0.01732 0.00000
26 6D-1 0.08154 0.04077 0.04077 0.00000
27 6D+2 0.00308 0.00154 0.00154 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.76221 0.38110 0.38110 0.00000
30 2S 0.17873 0.08937 0.08937 0.00000
31 3PX 0.00258 0.00129 0.00129 0.00000
32 3PY 0.01884 0.00942 0.00942 0.00000
33 3PZ 0.00806 0.00403 0.00403 0.00000
34 4 H 1S 0.76221 0.38110 0.38110 0.00000
35 2S 0.17873 0.08937 0.08937 0.00000
36 3PX 0.00258 0.00129 0.00129 0.00000
37 3PY 0.01884 0.00942 0.00942 0.00000
38 3PZ 0.00806 0.00403 0.00403 0.00000
Condensed to atoms (all electrons):
1 2 3 4
1 O 7.719725 0.658771 -0.042257 -0.042257
2 C 0.658771 4.306946 0.399732 0.399732
3 H -0.042257 0.399732 0.686609 -0.073666
4 H -0.042257 0.399732 -0.073666 0.686609
Atomic-Atomic Spin Densities.
1 2 3 4
1 O 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 O -0.293983 0.000000
2 C 0.234820 0.000000
3 H 0.029582 0.000000
4 H 0.029582 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O -0.293983 0.000000
2 C 0.293983 0.000000
Electronic spatial extent (au): <R**2>= 60.0339
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -2.6569 Tot= 2.6569
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -11.5110 YY= -11.4286 ZZ= -11.8398
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0822 YY= 0.1645 ZZ= -0.2467
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3691 XYY= 0.0000
XXY= 0.0000 XXZ= 0.6910 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.3186 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -9.5424 YYYY= -17.4386 ZZZZ= -43.3234 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.7989 XXZZ= -8.8252 YYZZ= -9.5438
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 3.134515218966D+01 E-N=-3.311676594490D+02 KE= 1.137162491025D+02
Symmetry A1 KE= 1.035731002903D+02
Symmetry A2 KE= 2.427644141146D-35
Symmetry B1 KE= 3.473280760654D+00
Symmetry B2 KE= 6.669868051611D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -20.576619 29.202183
2 (A1)--O -11.346499 16.030943
3 (A1)--O -1.407803 2.721796
4 (A1)--O -0.863362 1.615222
5 (B2)--O -0.686579 1.341017
6 (A1)--O -0.648590 2.216406
7 (B1)--O -0.532217 1.736640
8 (B2)--O -0.434233 1.993917
9 (B1)--V 0.137110 1.509539
10 (A1)--V 0.188390 0.665820
11 (B2)--V 0.258497 0.695815
12 (A1)--V 0.360505 1.008924
13 (B1)--V 0.668514 2.051859
14 (A1)--V 0.670065 1.513692
15 (B2)--V 0.734138 1.519441
16 (B2)--V 0.812797 2.119631
17 (A1)--V 0.902774 2.824259
18 (A1)--V 0.971281 2.536755
19 (A1)--V 1.107291 2.430258
20 (A2)--V 1.156638 1.710188
21 (B1)--V 1.291282 3.679356
22 (B2)--V 1.325051 3.122171
23 (B1)--V 1.411702 2.088531
24 (A1)--V 1.670977 2.354413
25 (B2)--V 1.694008 2.224187
26 (A1)--V 1.839648 3.432415
27 (B1)--V 1.948873 2.590425
28 (B2)--V 1.950209 2.970513
29 (A1)--V 1.979662 3.846611
30 (A2)--V 1.994692 2.489157
31 (A1)--V 2.568881 3.932186
32 (B2)--V 2.665377 4.418199
33 (A1)--V 2.739938 4.373558
34 (A2)--V 3.044073 4.216056
35 (A1)--V 3.166464 4.485874
36 (B1)--V 3.429570 4.698998
37 (B2)--V 3.724875 4.956272
38 (A1)--V 3.842501 5.646690
Total kinetic energy from orbitals= 1.137162491025D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 O(17) 0.00000 0.00000 0.00000 0.00000
2 C(13) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 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
4 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
4 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 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
2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) 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
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:56:07 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H2O1\LOOS\25-Mar-2019\
0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\C,1,1.19995954\H,2
,1.1108676,1,122.47953272\H,2,1.1108676,1,122.47953272,3,180.,0\\Versi
on=ES64L-G09RevD.01\State=1-A1\HF=-113.876455\MP2=-114.1927858\MP3=-11
4.2012205\PUHF=-113.876455\PMP2-0=-114.1927858\MP4SDQ=-114.2091488\CCS
D=-114.2086656\CCSD(T)=-114.2185244\RMSD=3.587e-09\PG=C02V [C2(C1O1),S
GV(H2)]\\@
THE DEATH-KNELL OF THE ATOM
SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN,
FLY TO BITS WITH THE UTMOST FACILITY;
THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY
AN ABSOLUTE LACK OF STABILITY.
SIR WM. RAMSAY, 1905
Job cpu time: 0 days 0 hours 0 minutes 22.6 seconds.
File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:56:07 2019.
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