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srDFT_G2/Ref/Molecules/g09/VDZ/H2S.out

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VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=H2S.inp
Output=H2S.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39908.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39909.
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 23:56:42 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
S
X 1 1.
H 1 R 2 A
H 1 R 2 A 3 180. 0
Variables:
R 1.34532
A 46.20926
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 1 1
AtmWgt= 31.9720718 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 16.0000000 1.0000000 1.0000000
Leave Link 101 at Mon Mar 25 23:56:42 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 1 0 0.971148 0.000000 0.930996
3 1 0 -0.971148 0.000000 0.930996
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 S 0.000000
2 H 1.345318 0.000000
3 H 1.345318 1.942295 0.000000
Stoichiometry H2S
Framework group C2V[C2(S),SGV(H2)]
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 0.103444
2 1 0 0.000000 0.971148 -0.827552
3 1 0 0.000000 -0.971148 -0.827552
---------------------------------------------------------------------
Rotational constants (GHZ): 307.5089473 265.8468824 142.5821291
Leave Link 202 at Mon Mar 25 23:56:42 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: 10 primitive shells out of 60 were deleted.
AO basis set (Overlap normalization):
Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.195480818068
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 0.195480818068
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 0.195480818068
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 0.195480818068
0.1570000000D+00 0.1000000000D+01
Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.195480818068
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 0.195480818068
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 0.195480818068
0.1407000000D+00 0.1000000000D+01
Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.195480818068
0.4790000000D+00 0.1000000000D+01
Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 1.835203005100 -1.563846544547
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 1.835203005100 -1.563846544547
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 1.835203005100 -1.563846544547
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -1.835203005100 -1.563846544547
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 13 S 1 bf 25 - 25 0.000000000000 -1.835203005100 -1.563846544547
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -1.835203005100 -1.563846544547
0.7270000000D+00 0.1000000000D+01
There are 14 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 5 symmetry adapted cartesian basis functions of B1 symmetry.
There are 8 symmetry adapted cartesian basis functions of B2 symmetry.
There are 13 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 5 symmetry adapted basis functions of B1 symmetry.
There are 8 symmetry adapted basis functions of B2 symmetry.
28 basis functions, 85 primitive gaussians, 29 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 12.8595610991 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Mar 25 23:56:42 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= 28 RedAO= T EigKep= 5.56D-02 NBF= 13 2 5 8
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 5 8
Leave Link 302 at Mon Mar 25 23:56:43 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 23:56:43 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-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= -398.344209760541
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2)
(A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Mon Mar 25 23:56:43 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=952004.
IVT= 21551 IEndB= 21551 NGot= 33554432 MDV= 33485906
LenX= 33485906 LenY= 33484624
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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -398.676845283009
DIIS: error= 2.49D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -398.676845283009 IErMin= 1 ErrMin= 2.49D-02
ErrMax= 2.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-02 BMatP= 3.58D-02
IDIUse=3 WtCom= 7.51D-01 WtEn= 2.49D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.532 Goal= None Shift= 0.000
GapD= 0.532 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.59D-03 MaxDP=4.84D-02 OVMax= 4.40D-02
Cycle 2 Pass 1 IDiag 1:
E= -398.693870668058 Delta-E= -0.017025385048 Rises=F Damp=F
DIIS: error= 3.32D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -398.693870668058 IErMin= 2 ErrMin= 3.32D-03
ErrMax= 3.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-04 BMatP= 3.58D-02
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02
Coeff-Com: -0.182D-01 0.102D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.176D-01 0.102D+01
Gap= 0.545 Goal= None Shift= 0.000
RMSDP=1.29D-03 MaxDP=1.67D-02 DE=-1.70D-02 OVMax= 8.43D-03
Cycle 3 Pass 1 IDiag 1:
E= -398.694493731983 Delta-E= -0.000623063925 Rises=F Damp=F
DIIS: error= 1.22D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -398.694493731983 IErMin= 3 ErrMin= 1.22D-03
ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-05 BMatP= 6.12D-04
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02
Coeff-Com: -0.730D-02 0.153D+00 0.854D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.721D-02 0.151D+00 0.856D+00
Gap= 0.539 Goal= None Shift= 0.000
RMSDP=2.63D-04 MaxDP=2.32D-03 DE=-6.23D-04 OVMax= 3.66D-03
Cycle 4 Pass 1 IDiag 1:
E= -398.694552590215 Delta-E= -0.000058858232 Rises=F Damp=F
DIIS: error= 4.07D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -398.694552590215 IErMin= 4 ErrMin= 4.07D-04
ErrMax= 4.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 4.05D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03
Coeff-Com: 0.213D-02-0.896D-01-0.243D+00 0.133D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.212D-02-0.893D-01-0.242D+00 0.133D+01
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=9.91D-05 MaxDP=6.96D-04 DE=-5.89D-05 OVMax= 1.48D-03
Cycle 5 Pass 1 IDiag 1:
E= -398.694559283277 Delta-E= -0.000006693062 Rises=F Damp=F
DIIS: error= 4.69D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -398.694559283277 IErMin= 5 ErrMin= 4.69D-05
ErrMax= 4.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-08 BMatP= 2.57D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.348D-06 0.673D-02 0.140D-01-0.165D+00 0.114D+01
Coeff: 0.348D-06 0.673D-02 0.140D-01-0.165D+00 0.114D+01
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=1.41D-05 MaxDP=9.95D-05 DE=-6.69D-06 OVMax= 2.30D-04
Cycle 6 Pass 1 IDiag 1:
E= -398.694559391843 Delta-E= -0.000000108566 Rises=F Damp=F
DIIS: error= 1.05D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -398.694559391843 IErMin= 6 ErrMin= 1.05D-05
ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 3.56D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.833D-04 0.359D-02 0.115D-01-0.533D-01-0.866D-01 0.112D+01
Coeff: -0.833D-04 0.359D-02 0.115D-01-0.533D-01-0.866D-01 0.112D+01
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=3.11D-06 MaxDP=1.92D-05 DE=-1.09D-07 OVMax= 3.70D-05
Cycle 7 Pass 1 IDiag 1:
E= -398.694559396192 Delta-E= -0.000000004349 Rises=F Damp=F
DIIS: error= 8.31D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -398.694559396192 IErMin= 7 ErrMin= 8.31D-07
ErrMax= 8.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 1.84D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.733D-05-0.512D-03-0.133D-02 0.931D-02-0.241D-01-0.952D-01
Coeff-Com: 0.111D+01
Coeff: 0.733D-05-0.512D-03-0.133D-02 0.931D-02-0.241D-01-0.952D-01
Coeff: 0.111D+01
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=3.45D-07 MaxDP=2.71D-06 DE=-4.35D-09 OVMax= 4.03D-06
Cycle 8 Pass 1 IDiag 1:
E= -398.694559396245 Delta-E= -0.000000000053 Rises=F Damp=F
DIIS: error= 1.04D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -398.694559396245 IErMin= 8 ErrMin= 1.04D-07
ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-13 BMatP= 2.37D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.913D-06 0.698D-04 0.146D-03-0.128D-02 0.517D-02 0.955D-02
Coeff-Com: -0.218D+00 0.120D+01
Coeff: -0.913D-06 0.698D-04 0.146D-03-0.128D-02 0.517D-02 0.955D-02
Coeff: -0.218D+00 0.120D+01
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=5.02D-08 MaxDP=3.86D-07 DE=-5.29D-11 OVMax= 4.10D-07
Cycle 9 Pass 1 IDiag 1:
E= -398.694559396245 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.63D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -398.694559396245 IErMin= 9 ErrMin= 1.63D-08
ErrMax= 1.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-15 BMatP= 2.97D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.117D-06-0.106D-04-0.198D-04 0.208D-03-0.111D-02-0.988D-03
Coeff-Com: 0.423D-01-0.331D+00 0.129D+01
Coeff: 0.117D-06-0.106D-04-0.198D-04 0.208D-03-0.111D-02-0.988D-03
Coeff: 0.423D-01-0.331D+00 0.129D+01
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=8.97D-09 MaxDP=7.24D-08 DE=-2.27D-13 OVMax= 8.50D-08
SCF Done: E(ROHF) = -398.694559396 A.U. after 9 cycles
NFock= 9 Conv=0.90D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 3.986485064155D+02 PE=-9.751499944474D+02 EE= 1.649473675365D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:56:43 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= 1.11D+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 3.24D-04
Largest core mixing into a valence orbital is 1.47D-04
Largest valence mixing into a core orbital is 3.24D-04
Largest core mixing into a valence orbital is 1.47D-04
Range of M.O.s used for correlation: 6 28
NBasis= 28 NAE= 9 NBE= 9 NFC= 5 NFV= 0
NROrb= 23 NOA= 4 NOB= 4 NVA= 19 NVB= 19
Singles contribution to E2= -0.1638256456D-15
Leave Link 801 at Mon Mar 25 23:56:44 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 33363478
LASXX= 5298 LTotXX= 5298 LenRXX= 11694
LTotAB= 6396 MaxLAS= 31740 LenRXY= 0
NonZer= 16992 LenScr= 720896 LnRSAI= 31740
LnScr1= 720896 LExtra= 0 Total= 1485226
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(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= 4 LenV= 33363478
LASXX= 5298 LTotXX= 5298 LenRXX= 9698
LTotAB= 4400 MaxLAS= 31740 LenRXY= 0
NonZer= 14996 LenScr= 720896 LnRSAI= 31740
LnScr1= 720896 LExtra= 0 Total= 1483230
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 4.
(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 = 0.6530928057D-02 E2= -0.1550777714D-01
alpha-beta T2 = 0.4625504310D-01 E2= -0.1136231090D+00
beta-beta T2 = 0.6530928057D-02 E2= -0.1550777714D-01
ANorm= 0.1029231218D+01
E2 = -0.1446386633D+00 EUMP2 = -0.39883919805951D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.39869455940D+03 E(PMP2)= -0.39883919806D+03
Leave Link 804 at Mon Mar 25 23:56:44 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 5 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=905543.
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= 406 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= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= 0.23099227D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.6941762D-02 conv= 1.00D-05.
RLE energy= -0.1416767968
E3= -0.20075440D-01 EROMP3= -0.39885927350D+03
E4(SDQ)= -0.21421021D-02 ROMP4(SDQ)= -0.39886141560D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.14161488 E(Corr)= -398.83617427
NORM(A)= 0.10279609D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.8792467D-01 conv= 1.00D-05.
RLE energy= -0.1453181800
DE(Corr)= -0.16136180 E(CORR)= -398.85592120 Delta=-1.97D-02
NORM(A)= 0.10294469D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.6236326D-01 conv= 1.00D-05.
RLE energy= -0.1519526301
DE(Corr)= -0.16212351 E(CORR)= -398.85668291 Delta=-7.62D-04
NORM(A)= 0.10324977D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1333941D-01 conv= 1.00D-05.
RLE energy= -0.1637098641
DE(Corr)= -0.16367922 E(CORR)= -398.85823861 Delta=-1.56D-03
NORM(A)= 0.10387172D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.5889670D-02 conv= 1.00D-05.
RLE energy= -0.1677430048
DE(Corr)= -0.16640405 E(CORR)= -398.86096345 Delta=-2.72D-03
NORM(A)= 0.10410880D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.1401610D-03 conv= 1.00D-05.
RLE energy= -0.1671794770
DE(Corr)= -0.16731282 E(CORR)= -398.86187222 Delta=-9.09D-04
NORM(A)= 0.10407552D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.6375448D-04 conv= 1.00D-05.
RLE energy= -0.1671910613
DE(Corr)= -0.16718668 E(CORR)= -398.86174608 Delta= 1.26D-04
NORM(A)= 0.10407640D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.6559211D-05 conv= 1.00D-05.
RLE energy= -0.1671896779
DE(Corr)= -0.16718968 E(CORR)= -398.86174907 Delta=-2.99D-06
NORM(A)= 0.10407631D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1694895D-05 conv= 1.00D-05.
RLE energy= -0.1671891078
DE(Corr)= -0.16718925 E(CORR)= -398.86174865 Delta= 4.24D-07
NORM(A)= 0.10407628D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.0555065D-06 conv= 1.00D-05.
RLE energy= -0.1671891065
DE(Corr)= -0.16718911 E(CORR)= -398.86174850 Delta= 1.44D-07
NORM(A)= 0.10407628D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 8.4802281D-07 conv= 1.00D-05.
RLE energy= -0.1671891156
DE(Corr)= -0.16718911 E(CORR)= -398.86174850 Delta=-9.64D-10
NORM(A)= 0.10407628D+01
CI/CC converged in 11 iterations to DelEn=-9.64D-10 Conv= 1.00D-07 ErrA1= 8.48D-07 Conv= 1.00D-05
Largest amplitude= 5.16D-02
Time for triples= 2.78 seconds.
T4(CCSD)= -0.34020557D-02
T5(CCSD)= 0.58263219D-04
CCSD(T)= -0.39886509230D+03
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:56:56 2019, MaxMem= 33554432 cpu: 5.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2)
(A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -91.96353 -8.96563 -6.64769 -6.64655 -6.64391
Alpha occ. eigenvalues -- -0.97729 -0.58353 -0.49508 -0.38017
Alpha virt. eigenvalues -- 0.16013 0.17130 0.45922 0.55341 0.69283
Alpha virt. eigenvalues -- 0.69858 0.73786 0.77613 0.78791 0.79954
Alpha virt. eigenvalues -- 0.86664 1.17017 1.25916 1.61159 1.64556
Alpha virt. eigenvalues -- 1.74753 1.82429 2.32126 2.40015
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -91.96353 -8.96563 -6.64769 -6.64655 -6.64391
1 1 S 1S 1.00126 -0.27498 0.00000 -0.00200 0.00000
2 2S -0.00445 1.03552 0.00000 0.00732 0.00000
3 3S 0.00080 0.03546 0.00000 -0.00151 0.00000
4 4S -0.00054 -0.01398 0.00000 0.00114 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99692
6 5PY 0.00000 0.00000 0.99609 0.00000 0.00000
7 5PZ -0.00006 -0.00640 0.00000 0.99635 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00920
9 6PY 0.00000 0.00000 0.01182 0.00000 0.00000
10 6PZ -0.00004 -0.00225 0.00000 0.01086 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00006
12 7PY 0.00000 0.00000 -0.00096 0.00000 0.00000
13 7PZ 0.00008 0.00242 0.00000 -0.00087 0.00000
14 8D 0 0.00001 0.00019 0.00000 -0.00041 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00030
16 8D-1 0.00000 0.00000 -0.00065 0.00000 0.00000
17 8D+2 -0.00002 -0.00047 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.00003 -0.00051 0.00012 -0.00039 0.00000
20 2S 0.00010 0.00258 0.00022 -0.00030 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00001
22 3PY 0.00004 0.00065 -0.00001 0.00009 0.00000
23 3PZ -0.00004 -0.00065 0.00003 -0.00020 0.00000
24 3 H 1S -0.00003 -0.00051 -0.00012 -0.00039 0.00000
25 2S 0.00010 0.00258 -0.00022 -0.00030 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00001
27 3PY -0.00004 -0.00065 -0.00001 -0.00009 0.00000
28 3PZ -0.00004 -0.00065 -0.00003 -0.00020 0.00000
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--V
Eigenvalues -- -0.97729 -0.58353 -0.49508 -0.38017 0.16013
1 1 S 1S 0.07048 0.00000 0.02927 0.00000 0.02535
2 2S -0.26176 0.00000 -0.11659 0.00000 -0.16823
3 3S 0.44539 0.00000 0.18903 0.00000 0.06420
4 4S 0.41329 0.00000 0.36848 0.00000 1.43435
5 5PX 0.00000 0.00000 0.00000 -0.24739 0.00000
6 5PY 0.00000 -0.19110 0.00000 0.00000 0.00000
7 5PZ 0.04162 0.00000 -0.20843 0.00000 0.10081
8 6PX 0.00000 0.00000 0.00000 0.57053 0.00000
9 6PY 0.00000 0.41685 0.00000 0.00000 0.00000
10 6PZ -0.07381 0.00000 0.46358 0.00000 -0.21255
11 7PX 0.00000 0.00000 0.00000 0.56054 0.00000
12 7PY 0.00000 0.22872 0.00000 0.00000 0.00000
13 7PZ -0.01775 0.00000 0.34800 0.00000 -0.93043
14 8D 0 0.00611 0.00000 -0.02821 0.00000 0.00633
15 8D+1 0.00000 0.00000 0.00000 -0.02027 0.00000
16 8D-1 0.00000 -0.08643 0.00000 0.00000 0.00000
17 8D+2 -0.01060 0.00000 0.02933 0.00000 0.01855
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.18288 0.31390 -0.21590 0.00000 -0.07824
20 2S 0.02503 0.13298 -0.08964 0.00000 -1.16473
21 3PX 0.00000 0.00000 0.00000 0.02028 0.00000
22 3PY -0.02004 -0.01076 0.01739 0.00000 0.00550
23 3PZ 0.01716 0.02077 -0.00317 0.00000 -0.00707
24 3 H 1S 0.18288 -0.31390 -0.21590 0.00000 -0.07824
25 2S 0.02503 -0.13298 -0.08964 0.00000 -1.16473
26 3PX 0.00000 0.00000 0.00000 0.02028 0.00000
27 3PY 0.02004 -0.01076 -0.01739 0.00000 -0.00550
28 3PZ 0.01716 -0.02077 -0.00317 0.00000 -0.00707
11 12 13 14 15
(B2)--V (B2)--V (A1)--V (A1)--V (B1)--V
Eigenvalues -- 0.17130 0.45922 0.55341 0.69283 0.69858
1 1 S 1S 0.00000 0.00000 -0.01171 0.04427 0.00000
2 2S 0.00000 0.00000 0.05706 0.07490 0.00000
3 3S 0.00000 0.00000 -0.06424 0.73155 0.00000
4 4S 0.00000 0.00000 0.04159 -0.57661 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.31002
6 5PY -0.14613 0.06637 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.02139 -0.26787 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 1.23849
9 6PY 0.30265 -0.31415 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.18818 1.04481 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -1.17673
12 7PY 1.14517 0.23664 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.57005 -1.03800 0.00000
14 8D 0 0.00000 0.00000 0.12779 -0.10054 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.05472
16 8D-1 0.09730 0.36211 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.45023 -0.26128 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.18873 -0.56779 0.66982 0.11591 0.00000
20 2S -1.11941 0.97492 -0.43240 -0.19808 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.03036
22 3PY 0.00718 -0.00048 0.05041 0.09370 0.00000
23 3PZ 0.00460 0.01951 0.01160 0.00744 0.00000
24 3 H 1S 0.18873 0.56779 0.66982 0.11591 0.00000
25 2S 1.11941 -0.97492 -0.43240 -0.19808 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 0.03036
27 3PY 0.00718 -0.00048 -0.05041 -0.09370 0.00000
28 3PZ -0.00460 -0.01951 0.01160 0.00744 0.00000
16 17 18 19 20
(A1)--V (A2)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 0.73786 0.77613 0.78791 0.79954 0.86664
1 1 S 1S 0.01123 0.00000 0.00000 0.00000 -0.10025
2 2S 0.02966 0.00000 0.00000 0.00000 -0.30409
3 3S 0.20332 0.00000 0.00000 0.00000 -1.85109
4 4S -0.19548 0.00000 0.00000 0.00000 3.09199
5 5PX 0.00000 0.00000 -0.03456 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.30052 0.00000
7 5PZ -0.07686 0.00000 0.00000 0.00000 -0.13440
8 6PX 0.00000 0.00000 0.11488 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -1.20212 0.00000
10 6PZ 0.26770 0.00000 0.00000 0.00000 0.54081
11 7PX 0.00000 0.00000 -0.00647 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 1.76251 0.00000
13 7PZ -0.11565 0.00000 0.00000 0.00000 -1.11569
14 8D 0 0.80859 0.00000 0.00000 0.00000 -0.06802
15 8D+1 0.00000 0.00000 0.91730 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.31529 0.00000
17 8D+2 0.21525 0.00000 0.00000 0.00000 0.19303
18 8D-2 0.00000 0.90409 0.00000 0.00000 0.00000
19 2 H 1S 0.09596 0.00000 0.00000 0.24787 0.24385
20 2S -0.06488 0.00000 0.00000 -1.15249 -1.10317
21 3PX 0.00000 0.16134 -0.14436 0.00000 0.00000
22 3PY -0.10622 0.00000 0.00000 0.07965 0.12275
23 3PZ -0.14186 0.00000 0.00000 -0.11559 -0.10543
24 3 H 1S 0.09596 0.00000 0.00000 -0.24787 0.24385
25 2S -0.06488 0.00000 0.00000 1.15249 -1.10317
26 3PX 0.00000 -0.16134 -0.14436 0.00000 0.00000
27 3PY 0.10622 0.00000 0.00000 0.07965 -0.12275
28 3PZ -0.14186 0.00000 0.00000 0.11559 -0.10543
21 22 23 24 25
(A1)--V (B2)--V (B2)--V (A2)--V (B1)--V
Eigenvalues -- 1.17017 1.25916 1.61159 1.64556 1.74753
1 1 S 1S -0.05052 0.00000 0.00000 0.00000 0.00000
2 2S -0.26164 0.00000 0.00000 0.00000 0.00000
3 3S -1.11449 0.00000 0.00000 0.00000 0.00000
4 4S 1.99989 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.03176
6 5PY 0.00000 0.01012 0.00771 0.00000 0.00000
7 5PZ -0.01299 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.06400
9 6PY 0.00000 0.02774 0.05420 0.00000 0.00000
10 6PZ 0.15207 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.30431
12 7PY 0.00000 -0.28513 -0.33643 0.00000 0.00000
13 7PZ -0.91436 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.28198 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.51780
16 8D-1 0.00000 0.96122 0.11432 0.00000 0.00000
17 8D+2 -0.85974 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 -0.54369 0.00000
19 2 H 1S -0.72400 0.75286 0.20191 0.00000 0.00000
20 2S -0.30634 -0.33607 -0.07941 0.00000 0.00000
21 3PX 0.00000 0.00000 0.00000 0.73120 0.76670
22 3PY -0.07484 0.00312 0.59397 0.00000 0.00000
23 3PZ -0.02765 -0.19843 0.42916 0.00000 0.00000
24 3 H 1S -0.72400 -0.75286 -0.20191 0.00000 0.00000
25 2S -0.30634 0.33607 0.07941 0.00000 0.00000
26 3PX 0.00000 0.00000 0.00000 -0.73120 0.76670
27 3PY 0.07484 0.00312 0.59397 0.00000 0.00000
28 3PZ -0.02765 0.19843 -0.42916 0.00000 0.00000
26 27 28
(A1)--V (A1)--V (B2)--V
Eigenvalues -- 1.82429 2.32126 2.40015
1 1 S 1S -0.01536 0.02631 0.00000
2 2S -0.05142 -0.17208 0.00000
3 3S -0.30482 0.16434 0.00000
4 4S 0.37798 1.40899 0.00000
5 5PX 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.19453
7 5PZ -0.00572 0.17621 0.00000
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -0.92784
10 6PZ 0.11760 -0.83261 0.00000
11 7PX 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.57209
13 7PZ -0.44690 -0.52763 0.00000
14 8D 0 0.63798 0.39112 0.00000
15 8D+1 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 1.16810
17 8D+2 0.29217 -0.49913 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S -0.15058 -0.56765 0.65126
20 2S -0.04409 -0.49590 0.50099
21 3PX 0.00000 0.00000 0.00000
22 3PY 0.41435 0.85175 -0.70383
23 3PZ 0.65437 -0.57887 0.84415
24 3 H 1S -0.15058 -0.56765 -0.65126
25 2S -0.04409 -0.49590 -0.50099
26 3PX 0.00000 0.00000 0.00000
27 3PY -0.41435 -0.85175 -0.70383
28 3PZ 0.65437 -0.57887 -0.84415
Alpha Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08396
2 2S -0.31107 1.15449
3 3S 0.02797 -0.10192 0.23536
4 4S 0.04321 -0.16561 0.25323 0.30678
5 5PX 0.00000 0.00000 0.00000 0.00000 1.05505
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00346 0.01408 -0.02259 -0.05838 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.13197
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00892 -0.03698 0.05466 0.14036 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13873
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00835 -0.03343 0.05796 0.12086 0.00000
14 8D 0 -0.00044 0.00189 -0.00261 -0.00787 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00472
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00022 -0.00113 0.00081 0.00643 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00668 -0.02323 0.04062 -0.00397 0.00000
20 2S -0.00147 0.00657 -0.00571 -0.02272 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00500
22 3PY -0.00104 0.00389 -0.00561 -0.00188 0.00000
23 3PZ 0.00126 -0.00480 0.00702 0.00593 0.00000
24 3 H 1S 0.00668 -0.02323 0.04062 -0.00397 0.00000
25 2S -0.00147 0.00657 -0.00571 -0.02272 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00500
27 3PY 0.00104 -0.00389 0.00561 0.00188 0.00000
28 3PZ 0.00126 -0.00480 0.00702 0.00593 0.00000
6 7 8 9 10
6 5PY 1.02871
7 5PZ 0.00000 1.03793
8 6PX 0.00000 0.00000 0.32559
9 6PY -0.06788 0.00000 0.00000 0.17390
10 6PZ 0.00000 -0.08886 0.00000 0.00000 0.22048
11 7PX 0.00000 0.00000 0.31981 0.00000 0.00000
12 7PY -0.04466 0.00000 0.00000 0.09533 0.00000
13 7PZ 0.00000 -0.07416 0.00000 0.00000 0.16262
14 8D 0 0.00000 0.00573 0.00000 0.00000 -0.01353
15 8D+1 0.00000 0.00000 -0.01157 0.00000 0.00000
16 8D-1 0.01587 0.00000 0.00000 -0.03604 0.00000
17 8D+2 0.00000 -0.00655 0.00000 0.00000 0.01438
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.05987 0.05222 0.00000 0.13085 -0.11359
20 2S -0.02520 0.01941 0.00000 0.05543 -0.04341
21 3PX 0.00000 0.00000 0.01157 0.00000 0.00000
22 3PY 0.00205 -0.00438 0.00000 -0.00449 0.00954
23 3PZ -0.00394 0.00118 0.00000 0.00866 -0.00274
24 3 H 1S 0.05987 0.05222 0.00000 -0.13085 -0.11359
25 2S 0.02520 0.01941 0.00000 -0.05543 -0.04341
26 3PX 0.00000 0.00000 0.01157 0.00000 0.00000
27 3PY 0.00205 0.00438 0.00000 -0.00449 -0.00954
28 3PZ 0.00394 0.00118 0.00000 -0.00866 -0.00274
11 12 13 14 15
11 7PX 0.31421
12 7PY 0.00000 0.05232
13 7PZ 0.00000 0.00000 0.12142
14 8D 0 0.00000 0.00000 -0.00993 0.00083
15 8D+1 -0.01136 0.00000 0.00000 0.00000 0.00041
16 8D-1 0.00000 -0.01977 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.01039 -0.00089 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.07180 -0.07838 0.00721 0.00000
20 2S 0.00000 0.03041 -0.03163 0.00268 0.00000
21 3PX 0.01137 0.00000 0.00000 0.00000 -0.00041
22 3PY 0.00000 -0.00246 0.00641 -0.00061 0.00000
23 3PZ 0.00000 0.00475 -0.00141 0.00019 0.00000
24 3 H 1S 0.00000 -0.07180 -0.07838 0.00721 0.00000
25 2S 0.00000 -0.03041 -0.03163 0.00268 0.00000
26 3PX 0.01137 0.00000 0.00000 0.00000 -0.00041
27 3PY 0.00000 -0.00246 -0.00641 0.00061 0.00000
28 3PZ 0.00000 -0.00475 -0.00141 0.00019 0.00000
16 17 18 19 20
16 8D-1 0.00747
17 8D+2 0.00000 0.00097
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S -0.02713 -0.00827 0.00000 0.17859
20 2S -0.01149 -0.00290 0.00000 0.06567 0.02635
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00093 0.00072 0.00000 -0.01080 -0.00349
23 3PZ -0.00180 -0.00027 0.00000 0.01034 0.00347
24 3 H 1S 0.02713 -0.00827 0.00000 -0.01848 -0.01781
25 2S 0.01149 -0.00290 0.00000 -0.01781 -0.00901
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00093 -0.00072 0.00000 0.00404 0.00063
28 3PZ 0.00180 -0.00027 0.00000 -0.00270 -0.00205
21 22 23 24 25
21 3PX 0.00041
22 3PY 0.00000 0.00082
23 3PZ 0.00000 -0.00062 0.00074
24 3 H 1S 0.00000 -0.00404 -0.00270 0.17859
25 2S 0.00000 -0.00063 -0.00205 0.06567 0.02635
26 3PX 0.00041 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 -0.00059 0.00018 0.01080 0.00349
28 3PZ 0.00000 -0.00018 -0.00013 0.01034 0.00347
26 27 28
26 3PX 0.00041
27 3PY 0.00000 0.00082
28 3PZ 0.00000 0.00062 0.00074
Beta Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08396
2 2S -0.31107 1.15449
3 3S 0.02797 -0.10192 0.23536
4 4S 0.04321 -0.16561 0.25323 0.30678
5 5PX 0.00000 0.00000 0.00000 0.00000 1.05505
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00346 0.01408 -0.02259 -0.05838 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.13197
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00892 -0.03698 0.05466 0.14036 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13873
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00835 -0.03343 0.05796 0.12086 0.00000
14 8D 0 -0.00044 0.00189 -0.00261 -0.00787 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00472
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00022 -0.00113 0.00081 0.00643 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00668 -0.02323 0.04062 -0.00397 0.00000
20 2S -0.00147 0.00657 -0.00571 -0.02272 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00500
22 3PY -0.00104 0.00389 -0.00561 -0.00188 0.00000
23 3PZ 0.00126 -0.00480 0.00702 0.00593 0.00000
24 3 H 1S 0.00668 -0.02323 0.04062 -0.00397 0.00000
25 2S -0.00147 0.00657 -0.00571 -0.02272 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00500
27 3PY 0.00104 -0.00389 0.00561 0.00188 0.00000
28 3PZ 0.00126 -0.00480 0.00702 0.00593 0.00000
6 7 8 9 10
6 5PY 1.02871
7 5PZ 0.00000 1.03793
8 6PX 0.00000 0.00000 0.32559
9 6PY -0.06788 0.00000 0.00000 0.17390
10 6PZ 0.00000 -0.08886 0.00000 0.00000 0.22048
11 7PX 0.00000 0.00000 0.31981 0.00000 0.00000
12 7PY -0.04466 0.00000 0.00000 0.09533 0.00000
13 7PZ 0.00000 -0.07416 0.00000 0.00000 0.16262
14 8D 0 0.00000 0.00573 0.00000 0.00000 -0.01353
15 8D+1 0.00000 0.00000 -0.01157 0.00000 0.00000
16 8D-1 0.01587 0.00000 0.00000 -0.03604 0.00000
17 8D+2 0.00000 -0.00655 0.00000 0.00000 0.01438
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.05987 0.05222 0.00000 0.13085 -0.11359
20 2S -0.02520 0.01941 0.00000 0.05543 -0.04341
21 3PX 0.00000 0.00000 0.01157 0.00000 0.00000
22 3PY 0.00205 -0.00438 0.00000 -0.00449 0.00954
23 3PZ -0.00394 0.00118 0.00000 0.00866 -0.00274
24 3 H 1S 0.05987 0.05222 0.00000 -0.13085 -0.11359
25 2S 0.02520 0.01941 0.00000 -0.05543 -0.04341
26 3PX 0.00000 0.00000 0.01157 0.00000 0.00000
27 3PY 0.00205 0.00438 0.00000 -0.00449 -0.00954
28 3PZ 0.00394 0.00118 0.00000 -0.00866 -0.00274
11 12 13 14 15
11 7PX 0.31421
12 7PY 0.00000 0.05232
13 7PZ 0.00000 0.00000 0.12142
14 8D 0 0.00000 0.00000 -0.00993 0.00083
15 8D+1 -0.01136 0.00000 0.00000 0.00000 0.00041
16 8D-1 0.00000 -0.01977 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.01039 -0.00089 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.07180 -0.07838 0.00721 0.00000
20 2S 0.00000 0.03041 -0.03163 0.00268 0.00000
21 3PX 0.01137 0.00000 0.00000 0.00000 -0.00041
22 3PY 0.00000 -0.00246 0.00641 -0.00061 0.00000
23 3PZ 0.00000 0.00475 -0.00141 0.00019 0.00000
24 3 H 1S 0.00000 -0.07180 -0.07838 0.00721 0.00000
25 2S 0.00000 -0.03041 -0.03163 0.00268 0.00000
26 3PX 0.01137 0.00000 0.00000 0.00000 -0.00041
27 3PY 0.00000 -0.00246 -0.00641 0.00061 0.00000
28 3PZ 0.00000 -0.00475 -0.00141 0.00019 0.00000
16 17 18 19 20
16 8D-1 0.00747
17 8D+2 0.00000 0.00097
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S -0.02713 -0.00827 0.00000 0.17859
20 2S -0.01149 -0.00290 0.00000 0.06567 0.02635
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00093 0.00072 0.00000 -0.01080 -0.00349
23 3PZ -0.00180 -0.00027 0.00000 0.01034 0.00347
24 3 H 1S 0.02713 -0.00827 0.00000 -0.01848 -0.01781
25 2S 0.01149 -0.00290 0.00000 -0.01781 -0.00901
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00093 -0.00072 0.00000 0.00404 0.00063
28 3PZ 0.00180 -0.00027 0.00000 -0.00270 -0.00205
21 22 23 24 25
21 3PX 0.00041
22 3PY 0.00000 0.00082
23 3PZ 0.00000 -0.00062 0.00074
24 3 H 1S 0.00000 -0.00404 -0.00270 0.17859
25 2S 0.00000 -0.00063 -0.00205 0.06567 0.02635
26 3PX 0.00041 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 -0.00059 0.00018 0.01080 0.00349
28 3PZ 0.00000 -0.00018 -0.00013 0.01034 0.00347
26 27 28
26 3PX 0.00041
27 3PY 0.00000 0.00082
28 3PZ 0.00000 0.00062 0.00074
Full Mulliken population analysis:
1 2 3 4 5
1 1 S 1S 2.16791
2 2S -0.16907 2.30899
3 3S -0.00257 -0.03495 0.47072
4 4S 0.00375 -0.09837 0.42896 0.61356
5 5PX 0.00000 0.00000 0.00000 0.00000 2.11010
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 -0.08751
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 -0.02477
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 H 1S 0.00006 -0.00182 0.01934 -0.00280 0.00000
20 2S -0.00005 0.00155 -0.00491 -0.02882 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00011
22 3PY 0.00001 -0.00034 0.00235 0.00061 0.00000
23 3PZ 0.00001 -0.00040 0.00282 0.00183 0.00000
24 3 H 1S 0.00006 -0.00182 0.01934 -0.00280 0.00000
25 2S -0.00005 0.00155 -0.00491 -0.02882 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00011
27 3PY 0.00001 -0.00034 0.00235 0.00061 0.00000
28 3PZ 0.00001 -0.00040 0.00282 0.00183 0.00000
6 7 8 9 10
6 5PY 2.05743
7 5PZ 0.00000 2.07587
8 6PX 0.00000 0.00000 0.65117
9 6PY -0.04501 0.00000 0.00000 0.34780
10 6PZ 0.00000 -0.05892 0.00000 0.00000 0.44095
11 7PX 0.00000 0.00000 0.39964 0.00000 0.00000
12 7PY -0.00797 0.00000 0.00000 0.11913 0.00000
13 7PZ 0.00000 -0.01324 0.00000 0.00000 0.20321
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 H 1S -0.00302 -0.00253 0.00000 0.06394 0.05321
20 2S -0.00116 -0.00086 0.00000 0.02133 0.01601
21 3PX 0.00000 0.00000 0.00326 0.00000 0.00000
22 3PY -0.00012 -0.00035 0.00000 0.00123 0.00508
23 3PZ -0.00031 -0.00006 0.00000 0.00461 0.00062
24 3 H 1S -0.00302 -0.00253 0.00000 0.06394 0.05321
25 2S -0.00116 -0.00086 0.00000 0.02133 0.01601
26 3PX 0.00000 0.00000 0.00326 0.00000 0.00000
27 3PY -0.00012 -0.00035 0.00000 0.00123 0.00508
28 3PZ -0.00031 -0.00006 0.00000 0.00461 0.00062
11 12 13 14 15
11 7PX 0.62842
12 7PY 0.00000 0.10463
13 7PZ 0.00000 0.00000 0.24285
14 8D 0 0.00000 0.00000 0.00000 0.00167
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00082
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 H 1S 0.00000 0.05518 0.05775 0.00116 0.00000
20 2S 0.00000 0.02540 0.02532 0.00013 0.00000
21 3PX 0.00495 0.00000 0.00000 0.00000 0.00018
22 3PY 0.00000 -0.00022 0.00213 0.00029 0.00000
23 3PZ 0.00000 0.00158 -0.00017 -0.00006 0.00000
24 3 H 1S 0.00000 0.05518 0.05775 0.00116 0.00000
25 2S 0.00000 0.02540 0.02532 0.00013 0.00000
26 3PX 0.00495 0.00000 0.00000 0.00000 0.00018
27 3PY 0.00000 -0.00022 0.00213 0.00029 0.00000
28 3PZ 0.00000 0.00158 -0.00017 -0.00006 0.00000
16 17 18 19 20
16 8D-1 0.01494
17 8D+2 0.00000 0.00195
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S 0.01736 0.00276 0.00000 0.35718
20 2S 0.00226 0.00030 0.00000 0.08995 0.05270
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00038 -0.00001 0.00000 0.00000 0.00000
23 3PZ 0.00063 0.00011 0.00000 0.00000 0.00000
24 3 H 1S 0.01736 0.00276 0.00000 -0.00130 -0.00654
25 2S 0.00226 0.00030 0.00000 -0.00654 -0.00793
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00038 -0.00001 0.00000 0.00037 0.00016
28 3PZ 0.00063 0.00011 0.00000 0.00000 0.00000
21 22 23 24 25
21 3PX 0.00082
22 3PY 0.00000 0.00164
23 3PZ 0.00000 0.00000 0.00147
24 3 H 1S 0.00000 0.00037 0.00000 0.35718
25 2S 0.00000 0.00016 0.00000 0.08995 0.05270
26 3PX 0.00001 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 0.00008 0.00000 0.00000 0.00000
28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 3PX 0.00082
27 3PY 0.00000 0.00164
28 3PZ 0.00000 0.00000 0.00147
Gross orbital populations:
Total Alpha Beta Spin
1 1 S 1S 2.00009 1.00005 1.00005 0.00000
2 2S 2.00458 1.00229 1.00229 0.00000
3 3S 0.90134 0.45067 0.45067 0.00000
4 4S 0.88955 0.44478 0.44478 0.00000
5 5PX 1.99760 0.99880 0.99880 0.00000
6 5PY 1.99521 0.99760 0.99760 0.00000
7 5PZ 1.99612 0.99806 0.99806 0.00000
8 6PX 0.96983 0.48491 0.48491 0.00000
9 6PY 0.60412 0.30206 0.30206 0.00000
10 6PZ 0.73509 0.36755 0.36755 0.00000
11 7PX 1.01319 0.50659 0.50659 0.00000
12 7PY 0.37966 0.18983 0.18983 0.00000
13 7PZ 0.60289 0.30145 0.30145 0.00000
14 8D 0 0.00472 0.00236 0.00236 0.00000
15 8D+1 0.00118 0.00059 0.00059 0.00000
16 8D-1 0.05619 0.02810 0.02810 0.00000
17 8D+2 0.00827 0.00413 0.00413 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.70027 0.35014 0.35014 0.00000
20 2S 0.18485 0.09242 0.09242 0.00000
21 3PX 0.00911 0.00455 0.00455 0.00000
22 3PY 0.01327 0.00663 0.00663 0.00000
23 3PZ 0.01269 0.00634 0.00634 0.00000
24 3 H 1S 0.70027 0.35014 0.35014 0.00000
25 2S 0.18485 0.09242 0.09242 0.00000
26 3PX 0.00911 0.00455 0.00455 0.00000
27 3PY 0.01327 0.00663 0.00663 0.00000
28 3PZ 0.01269 0.00634 0.00634 0.00000
Condensed to atoms (all electrons):
1 2 3
1 S 15.464386 0.347622 0.347622
2 H 0.347622 0.593726 -0.021164
3 H 0.347622 -0.021164 0.593726
Atomic-Atomic Spin Densities.
1 2 3
1 S 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 S -0.159630 0.000000
2 H 0.079815 0.000000
3 H 0.079815 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 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 43.5238
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.2984 Tot= 1.2984
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.4315 YY= -12.1694 ZZ= -13.4789
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.4049 YY= 1.8572 ZZ= 0.5477
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7039 XYY= 0.0000
XXY= 0.0000 XXZ= -0.4676 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.1990 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -21.8062 YYYY= -21.6475 ZZZZ= -23.2180 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.6324 XXZZ= -7.7889 YYZZ= -6.2981
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.285956109908D+01 E-N=-9.751499944488D+02 KE= 3.986485064155D+02
Symmetry A1 KE= 3.223252131909D+02
Symmetry A2 KE= 9.278331336978D-35
Symmetry B1 KE= 3.857771080251D+01
Symmetry B2 KE= 3.774558242213D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -91.963525 121.177560
2 (A1)--O -8.965633 18.704704
3 (B2)--O -6.647695 17.578298
4 (A1)--O -6.646545 17.587543
5 (B1)--O -6.643912 17.604959
6 (A1)--O -0.977288 2.028279
7 (B2)--O -0.583535 1.294494
8 (A1)--O -0.495076 1.664521
9 (B1)--O -0.380168 1.683897
10 (A1)--V 0.160130 0.886916
11 (B2)--V 0.171302 0.971666
12 (B2)--V 0.459223 1.020253
13 (A1)--V 0.553410 1.305762
14 (A1)--V 0.692830 2.762673
15 (B1)--V 0.698579 2.839090
16 (A1)--V 0.737858 1.656783
17 (A2)--V 0.776132 1.589180
18 (B1)--V 0.787910 1.624024
19 (B2)--V 0.799544 2.953188
20 (A1)--V 0.866642 2.907453
21 (A1)--V 1.170167 2.142956
22 (B2)--V 1.259165 2.170842
23 (B2)--V 1.611593 2.044272
24 (A2)--V 1.645559 2.116193
25 (B1)--V 1.747534 2.220285
26 (A1)--V 1.824294 2.369134
27 (A1)--V 2.321255 3.807462
28 (B2)--V 2.400153 3.750242
Total kinetic energy from orbitals= 3.986485064155D+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 H(1) 0.00000 0.00000 0.00000 0.00000
3 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
--------------------------------------------------------
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 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
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
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:56:56 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\H2S1\LOOS\25-Mar-2019\0\
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\S\X,1,1.\H,1,1.3453182
2,2,46.20925632\H,1,1.34531822,2,46.20925632,3,180.,0\\Version=ES64L-G
09RevD.01\State=1-A1\HF=-398.6945594\MP2=-398.8391981\MP3=-398.8592735
\PUHF=-398.6945594\PMP2-0=-398.8391981\MP4SDQ=-398.8614156\CCSD=-398.8
617485\CCSD(T)=-398.8650923\RMSD=8.973e-09\PG=C02V [C2(S1),SGV(H2)]\\@
READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE
MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE.
-- DOMENICO SCARLATTI (1738)
Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:56:56 2019.
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