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srDFT_G2/G09/Small_core/Molecules/avdz/OH.out
Pierre-Francois Loos 322bb66fe2 aug
2019-04-05 20:48:30 +02:00

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Entering Gaussian System, Link 0=g09
Input=OH.inp
Output=OH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7583.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7584.
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
5-Apr-2019
******************************************
-----------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
-----------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Apr 5 16:32:04 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
O
H 1 ROH
Variables:
ROH 0.97613
NAtoms= 2 NQM= 2 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
IAtWgt= 16 1
AtmWgt= 15.9949146 1.0078250
NucSpn= 0 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460
AtZNuc= 8.0000000 1.0000000
Leave Link 101 at Fri Apr 5 16:32:04 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 1 0 0.000000 0.000000 0.976133
---------------------------------------------------------------------
Stoichiometry HO(2)
Framework group C*V[C*(HO)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.108459
2 1 0 0.000000 0.000000 -0.867674
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 559.4364579 559.4364579
Leave Link 202 at Fri Apr 5 16:32:04 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 2 primitive shells out of 32 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.204958291676
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 0.204958291676
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 0.204958291676
0.3023000000D+00 0.1000000000D+01
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.204958291676
0.7896000000D-01 0.1000000000D+01
Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.204958291676
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.204958291676
0.2753000000D+00 0.1000000000D+01
Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.204958291676
0.6856000000D-01 0.1000000000D+01
Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.204958291676
0.1185000000D+01 0.1000000000D+01
Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.204958291676
0.3320000000D+00 0.1000000000D+01
Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -1.639666333411
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -1.639666333411
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.639666333411
0.2974000000D-01 0.1000000000D+01
Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -1.639666333411
0.7270000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -1.639666333411
0.1410000000D+00 0.1000000000D+01
There are 18 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
There are 16 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 7 symmetry adapted basis functions of B2 symmetry.
32 basis functions, 54 primitive gaussians, 34 cartesian basis functions
5 alpha electrons 4 beta electrons
nuclear repulsion energy 4.3369257307 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= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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 Fri Apr 5 16:32:04 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.
NBasis= 32 RedAO= T EigKep= 6.92D-03 NBF= 16 2 7 7
NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7
Leave Link 302 at Fri Apr 5 16:32:04 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 16:32:05 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -75.3456470087154
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
(DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI)
(PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
Leave Link 401 at Fri Apr 5 16:32:05 2019, MaxMem= 33554432 cpu: 0.2
(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=996614.
IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861
LenX= 33452861 LenY= 33451264
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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -75.3853490188824
DIIS: error= 3.09D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -75.3853490188824 IErMin= 1 ErrMin= 3.09D-02
ErrMax= 3.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-02 BMatP= 3.06D-02
IDIUse=3 WtCom= 6.91D-01 WtEn= 3.09D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.210 Goal= None Shift= 0.000
GapD= 0.210 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.27D-03 MaxDP=5.37D-02 OVMax= 4.95D-02
Cycle 2 Pass 1 IDiag 1:
E= -75.3920685067074 Delta-E= -0.006719487825 Rises=F Damp=T
DIIS: error= 1.72D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -75.3920685067074 IErMin= 2 ErrMin= 1.72D-02
ErrMax= 1.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-03 BMatP= 3.06D-02
IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01
Coeff-Com: -0.624D+00 0.162D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.517D+00 0.152D+01
Gap= 0.207 Goal= None Shift= 0.000
RMSDP=1.43D-03 MaxDP=1.86D-02 DE=-6.72D-03 OVMax= 2.92D-02
Cycle 3 Pass 1 IDiag 1:
E= -75.3987576724712 Delta-E= -0.006689165764 Rises=F Damp=F
DIIS: error= 3.55D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -75.3987576724712 IErMin= 3 ErrMin= 3.55D-03
ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-04 BMatP= 7.01D-03
IDIUse=3 WtCom= 9.64D-01 WtEn= 3.55D-02
Coeff-Com: -0.184D+00 0.310D+00 0.874D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.177D+00 0.299D+00 0.879D+00
Gap= 0.202 Goal= None Shift= 0.000
RMSDP=8.71D-04 MaxDP=2.03D-02 DE=-6.69D-03 OVMax= 2.13D-02
Cycle 4 Pass 1 IDiag 1:
E= -75.3990729807375 Delta-E= -0.000315308266 Rises=F Damp=F
DIIS: error= 7.44D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -75.3990729807375 IErMin= 4 ErrMin= 7.44D-04
ErrMax= 7.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 2.96D-04
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.44D-03
Coeff-Com: -0.474D-01 0.699D-01 0.186D+00 0.792D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.470D-01 0.694D-01 0.184D+00 0.793D+00
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=2.76D-04 MaxDP=6.27D-03 DE=-3.15D-04 OVMax= 6.29D-03
Cycle 5 Pass 1 IDiag 1:
E= -75.3990948947109 Delta-E= -0.000021913973 Rises=F Damp=F
DIIS: error= 4.18D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -75.3990948947109 IErMin= 5 ErrMin= 4.18D-04
ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 1.81D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03
Coeff-Com: 0.286D-01-0.509D-01-0.117D+00 0.109D+00 0.103D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.236D-01 0.976D+00
Coeff: 0.285D-01-0.507D-01-0.117D+00 0.109D+00 0.103D+01
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=9.98D-05 MaxDP=2.13D-03 DE=-2.19D-05 OVMax= 2.53D-03
Cycle 6 Pass 1 IDiag 1:
E= -75.3990993538079 Delta-E= -0.000004459097 Rises=F Damp=F
DIIS: error= 9.01D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -75.3990993538079 IErMin= 6 ErrMin= 9.01D-05
ErrMax= 9.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 2.64D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.361D-02-0.632D-02 0.216D-02-0.610D-01 0.541D-01 0.101D+01
Coeff: 0.361D-02-0.632D-02 0.216D-02-0.610D-01 0.541D-01 0.101D+01
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=2.01D-05 MaxDP=3.48D-04 DE=-4.46D-06 OVMax= 5.01D-04
Cycle 7 Pass 1 IDiag 1:
E= -75.3990996745390 Delta-E= -0.000000320731 Rises=F Damp=F
DIIS: error= 2.98D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -75.3990996745390 IErMin= 7 ErrMin= 2.98D-05
ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.96D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.986D-03 0.177D-02 0.820D-02-0.167D-01-0.749D-01 0.255D-01
Coeff-Com: 0.106D+01
Coeff: -0.986D-03 0.177D-02 0.820D-02-0.167D-01-0.749D-01 0.255D-01
Coeff: 0.106D+01
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=6.15D-06 MaxDP=9.18D-05 DE=-3.21D-07 OVMax= 9.13D-05
Cycle 8 Pass 1 IDiag 1:
E= -75.3990996980086 Delta-E= -0.000000023470 Rises=F Damp=F
DIIS: error= 4.59D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -75.3990996980086 IErMin= 8 ErrMin= 4.59D-06
ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-10 BMatP= 1.13D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.306D-03 0.576D-03-0.118D-02 0.506D-02-0.156D-02-0.587D-01
Coeff-Com: -0.661D-01 0.112D+01
Coeff: -0.306D-03 0.576D-03-0.118D-02 0.506D-02-0.156D-02-0.587D-01
Coeff: -0.661D-01 0.112D+01
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=1.33D-06 MaxDP=1.92D-05 DE=-2.35D-08 OVMax= 1.84D-05
Cycle 9 Pass 1 IDiag 1:
E= -75.3990996992932 Delta-E= -0.000000001285 Rises=F Damp=F
DIIS: error= 1.39D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -75.3990996992932 IErMin= 9 ErrMin= 1.39D-06
ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-11 BMatP= 7.23D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.389D-04 0.795D-04-0.146D-03 0.471D-03 0.102D-02 0.833D-02
Coeff-Com: -0.512D-01-0.342D-01 0.108D+01
Coeff: -0.389D-04 0.795D-04-0.146D-03 0.471D-03 0.102D-02 0.833D-02
Coeff: -0.512D-01-0.342D-01 0.108D+01
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=2.63D-07 MaxDP=4.89D-06 DE=-1.28D-09 OVMax= 5.24D-06
Cycle 10 Pass 1 IDiag 1:
E= -75.3990996993518 Delta-E= -0.000000000059 Rises=F Damp=F
DIIS: error= 2.11D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -75.3990996993518 IErMin=10 ErrMin= 2.11D-07
ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 4.41D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.116D-04 0.191D-04 0.128D-03-0.268D-03-0.761D-03 0.168D-02
Coeff-Com: 0.980D-02-0.299D-01-0.172D+00 0.119D+01
Coeff: -0.116D-04 0.191D-04 0.128D-03-0.268D-03-0.761D-03 0.168D-02
Coeff: 0.980D-02-0.299D-01-0.172D+00 0.119D+01
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=5.07D-08 MaxDP=5.48D-07 DE=-5.85D-11 OVMax= 6.81D-07
Cycle 11 Pass 1 IDiag 1:
E= -75.3990996993536 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 4.20D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -75.3990996993536 IErMin=11 ErrMin= 4.20D-08
ErrMax= 4.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-14 BMatP= 1.34D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.191D-05-0.337D-05-0.100D-04 0.575D-05 0.515D-04 0.413D-04
Coeff-Com: 0.704D-04-0.111D-03-0.105D-01-0.685D-01 0.108D+01
Coeff: 0.191D-05-0.337D-05-0.100D-04 0.575D-05 0.515D-04 0.413D-04
Coeff: 0.704D-04-0.111D-03-0.105D-01-0.685D-01 0.108D+01
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=9.92D-09 MaxDP=1.83D-07 DE=-1.82D-12 OVMax= 2.11D-07
SCF Done: E(ROHF) = -75.3990996994 A.U. after 11 cycles
NFock= 11 Conv=0.99D-08 -V/T= 2.0013
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 7.529929176503D+01 PE=-1.878455429326D+02 EE= 3.281022573750D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Fri Apr 5 16:32:05 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
Range of M.O.s used for correlation: 1 32
NBasis= 32 NAE= 5 NBE= 4 NFC= 0 NFV= 0
NROrb= 32 NOA= 5 NOB= 4 NVA= 27 NVB= 28
Singles contribution to E2= -0.2961906460D-02
Leave Link 801 at Fri Apr 5 16:32:05 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 5 LenV= 33369594
LASXX= 19035 LTotXX= 19035 LenRXX= 19035
LTotAB= 22116 MaxLAS= 95200 LenRXY= 95200
NonZer= 102400 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 835131
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 5.
(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= 2 MOrb= 4 LenV= 33369594
LASXX= 15825 LTotXX= 15825 LenRXX= 76160
LTotAB= 13008 MaxLAS= 76160 LenRXY= 13008
NonZer= 81920 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 810064
MaxDsk= -1 SrtSym= F 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 = 0.7096283616D-02 E2= -0.2748490242D-01
alpha-beta T2 = 0.3199792076D-01 E2= -0.1252051345D+00
beta-beta T2 = 0.3472970990D-02 E2= -0.1312994021D-01
ANorm= 0.1021607254D+01
E2 = -0.1687818836D+00 EUMP2 = -0.75567881582984D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.75399099699D+02 E(PMP2)= -0.75567881583D+02
Leave Link 804 at Fri Apr 5 16:32:06 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
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=963130.
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= 528 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= 56
NAB= 20 NAA= 10 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
MP4(R+Q)= 0.14429663D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.6280881D-02 conv= 1.00D-05.
RLE energy= -0.1666020131
E3= -0.12224013D-01 EROMP3= -0.75580105596D+02
E4(SDQ)= -0.20027891D-02 ROMP4(SDQ)= -0.75582108385D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.16657242 E(Corr)= -75.565672123
NORM(A)= 0.10209373D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.2273469D-01 conv= 1.00D-05.
RLE energy= -0.1685276738
DE(Corr)= -0.17853017 E(CORR)= -75.577629874 Delta=-1.20D-02
NORM(A)= 0.10214259D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.0848313D-01 conv= 1.00D-05.
RLE energy= -0.1725027606
DE(Corr)= -0.17908373 E(CORR)= -75.578183429 Delta=-5.54D-04
NORM(A)= 0.10227564D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 8.2424928D-02 conv= 1.00D-05.
RLE energy= -0.2002872042
DE(Corr)= -0.18015009 E(CORR)= -75.579249789 Delta=-1.07D-03
NORM(A)= 0.10388049D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.2524836D-01 conv= 1.00D-05.
RLE energy= -0.1815851693
DE(Corr)= -0.18838706 E(CORR)= -75.587486756 Delta=-8.24D-03
NORM(A)= 0.10268329D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.5135854D-02 conv= 1.00D-05.
RLE energy= -0.1835151478
DE(Corr)= -0.18289932 E(CORR)= -75.581999017 Delta= 5.49D-03
NORM(A)= 0.10279242D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.0736347D-03 conv= 1.00D-05.
RLE energy= -0.1834950034
DE(Corr)= -0.18350446 E(CORR)= -75.582604158 Delta=-6.05D-04
NORM(A)= 0.10279120D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 3.5165764D-04 conv= 1.00D-05.
RLE energy= -0.1834926700
DE(Corr)= -0.18349595 E(CORR)= -75.582595645 Delta= 8.51D-06
NORM(A)= 0.10279057D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.2621979D-04 conv= 1.00D-05.
RLE energy= -0.1834938625
DE(Corr)= -0.18349292 E(CORR)= -75.582592623 Delta= 3.02D-06
NORM(A)= 0.10279063D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 5.3356649D-05 conv= 1.00D-05.
RLE energy= -0.1834941837
DE(Corr)= -0.18349397 E(CORR)= -75.582593670 Delta=-1.05D-06
NORM(A)= 0.10279062D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 2.0562364D-05 conv= 1.00D-05.
RLE energy= -0.1834941411
DE(Corr)= -0.18349399 E(CORR)= -75.582593693 Delta=-2.30D-08
NORM(A)= 0.10279064D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 7.4220949D-06 conv= 1.00D-05.
RLE energy= -0.1834941392
DE(Corr)= -0.18349414 E(CORR)= -75.582593837 Delta=-1.44D-07
NORM(A)= 0.10279064D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 3.4138335D-06 conv= 1.00D-05.
RLE energy= -0.1834941514
DE(Corr)= -0.18349413 E(CORR)= -75.582593833 Delta= 4.00D-09
NORM(A)= 0.10279065D+01
CI/CC converged in 13 iterations to DelEn= 4.00D-09 Conv= 1.00D-07 ErrA1= 3.41D-06 Conv= 1.00D-05
Largest amplitude= 3.86D-02
Time for triples= 4.68 seconds.
T4(CCSD)= -0.37224990D-02
T5(CCSD)= 0.30234852D-03
CCSD(T)= -0.75586013983D+02
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 16:32:26 2019, MaxMem= 33554432 cpu: 7.2
(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 (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?A)
(?A) (?A) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI)
(SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
Unable to determine electronic state: partially filled degenerate orbitals.
Alpha occ. eigenvalues -- -20.64916 -1.38059 -0.68083 -0.64663 -0.55588
Alpha virt. eigenvalues -- 0.03555 0.17880 0.18572 0.19862 0.22464
Alpha virt. eigenvalues -- 0.31473 0.38507 0.39491 0.62576 0.83529
Alpha virt. eigenvalues -- 0.95570 0.95675 1.08640 1.11506 1.31755
Alpha virt. eigenvalues -- 1.33003 1.38948 1.65978 2.00732 2.02438
Alpha virt. eigenvalues -- 2.48356 2.75840 3.48749 3.48826 3.59515
Alpha virt. eigenvalues -- 3.65384 4.08855
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -20.64916 -1.38059 -0.68083 -0.64663 -0.55588
1 1 O 1S 0.99733 -0.21492 -0.06627 0.00000 0.00000
2 2S 0.01560 0.47159 0.15046 0.00000 0.00000
3 3S -0.00697 0.45650 0.29178 0.00000 0.00000
4 4S -0.00325 0.04441 0.06105 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.68001
6 5PY 0.00000 0.00000 0.00000 0.64966 0.00000
7 5PZ -0.00147 -0.08287 0.53019 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.44187
9 6PY 0.00000 0.00000 0.00000 0.45188 0.00000
10 6PZ 0.00196 0.00275 0.27037 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03630
12 7PY 0.00000 0.00000 0.00000 0.06284 0.00000
13 7PZ 0.00101 -0.01280 0.02587 0.00000 0.00000
14 8D 0 0.00021 0.00985 -0.02130 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01234
16 8D-1 0.00000 0.00000 0.00000 -0.01189 0.00000
17 8D+2 -0.00026 -0.00040 0.00029 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00037 -0.01994 0.00955 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02008
21 9D-1 0.00000 0.00000 0.00000 -0.01640 0.00000
22 9D+2 -0.00002 -0.00317 -0.00083 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00064 0.23357 -0.38398 0.00000 0.00000
25 2S 0.00579 -0.03657 -0.08799 0.00000 0.00000
26 3S 0.00040 -0.00238 -0.00515 0.00000 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01958
28 4PY 0.00000 0.00000 0.00000 0.02586 0.00000
29 4PZ -0.00043 0.04553 -0.04565 0.00000 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00160
31 5PY 0.00000 0.00000 0.00000 0.01540 0.00000
32 5PZ 0.00247 -0.01505 0.00819 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.03555 0.17880 0.18572 0.19862 0.22464
1 1 O 1S 0.02403 0.00034 0.00000 0.00000 0.06192
2 2S -0.05433 -0.06758 0.00000 0.00000 -0.15250
3 3S -0.16415 0.37013 0.00000 0.00000 -0.23397
4 4S -1.28395 2.87385 0.00000 0.00000 2.55194
5 5PX 0.00000 0.00000 -0.15168 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.17654 0.00000
7 5PZ 0.06344 0.19004 0.00000 0.00000 0.10229
8 6PX 0.00000 0.00000 -0.30199 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.31770 0.00000
10 6PZ 0.14766 0.00447 0.00000 0.00000 -0.18724
11 7PX 0.00000 0.00000 1.27005 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 1.27206 0.00000
13 7PZ 0.32414 -1.89539 0.00000 0.00000 0.24322
14 8D 0 -0.00119 -0.00917 0.00000 0.00000 0.01141
15 8D+1 0.00000 0.00000 0.01251 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.01317 0.00000
17 8D+2 -0.00112 -0.00034 0.00000 0.00000 -0.00287
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.01430 0.06628 0.00000 0.00000 0.00969
20 9D+1 0.00000 0.00000 -0.04242 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 -0.04262 0.00000
22 9D+2 0.00159 0.00089 0.00000 0.00000 0.00476
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.02666 -0.02714 0.00000 0.00000 0.07330
25 2S 0.67746 -2.32523 0.00000 0.00000 -0.63222
26 3S 1.57673 -1.09350 0.00000 0.00000 -1.20890
27 4PX 0.00000 0.00000 0.01018 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00957 0.00000
29 4PZ -0.00534 -0.04940 0.00000 0.00000 -0.03056
30 5PX 0.00000 0.00000 -0.23804 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 -0.24594 0.00000
32 5PZ 0.18402 -0.72196 0.00000 0.00000 -0.92327
11 12 13 14 15
V V V V V
Eigenvalues -- 0.31473 0.38507 0.39491 0.62576 0.83529
1 1 O 1S 0.01759 0.00000 0.00000 0.09445 -0.00011
2 2S -0.03267 0.00000 0.00000 -0.01215 0.15737
3 3S -0.13600 0.00000 0.00000 -2.31914 -0.83101
4 4S 4.12013 0.00000 0.00000 -5.45249 -3.37171
5 5PX 0.00000 -0.08828 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.10117 0.00000 0.00000
7 5PZ -0.18246 0.00000 0.00000 0.26782 -0.16607
8 6PX 0.00000 -0.42161 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -0.43268 0.00000 0.00000
10 6PZ -0.63627 0.00000 0.00000 0.96757 0.41175
11 7PX 0.00000 -0.80635 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.80304 0.00000 0.00000
13 7PZ -1.62175 0.00000 0.00000 1.33540 1.50628
14 8D 0 -0.00952 0.00000 0.00000 -0.01249 -0.05265
15 8D+1 0.00000 -0.03103 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.03159 0.00000 0.00000
17 8D+2 -0.00179 0.00000 0.00000 -0.00399 -0.00079
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.09069 0.00000 0.00000 0.03352 -0.68468
20 9D+1 0.00000 0.09675 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.10134 0.00000 0.00000
22 9D+2 0.00775 0.00000 0.00000 0.01560 0.05259
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.20491 0.00000 0.00000 0.21023 -0.69711
25 2S -3.76820 0.00000 0.00000 6.37687 4.64787
26 3S -0.71272 0.00000 0.00000 1.02941 0.31000
27 4PX 0.00000 0.00375 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00483 0.00000 0.00000
29 4PZ -0.05543 0.00000 0.00000 -0.00337 0.27939
30 5PX 0.00000 1.63000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 1.63146 0.00000 0.00000
32 5PZ 0.05217 0.00000 0.00000 2.97312 0.56742
16 17 18 19 20
V V V V V
Eigenvalues -- 0.95570 0.95675 1.08640 1.11506 1.31755
1 1 O 1S 0.00000 -0.00195 0.00000 0.00000 0.03521
2 2S 0.00000 -0.02601 0.00000 0.00000 -0.05026
3 3S 0.00000 0.12043 0.00000 0.00000 -1.27385
4 4S 0.00000 0.23230 0.00000 0.00000 -2.96372
5 5PX 0.00000 0.00000 -0.16064 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.16452 0.00000
7 5PZ 0.00000 0.00482 0.00000 0.00000 -0.66395
8 6PX 0.00000 0.00000 0.02238 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.02147 0.00000
10 6PZ 0.00000 -0.02853 0.00000 0.00000 1.55118
11 7PX 0.00000 0.00000 -0.58578 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.58396 0.00000
13 7PZ 0.00000 -0.09284 0.00000 0.00000 0.50017
14 8D 0 0.00000 0.00459 0.00000 0.00000 -0.08597
15 8D+1 0.00000 0.00000 -0.01543 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.01583 0.00000
17 8D+2 0.00000 -0.02796 0.00000 0.00000 -0.00192
18 8D-2 -0.02804 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.01840 0.00000 0.00000 0.55922
20 9D+1 0.00000 0.00000 1.15953 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 1.15693 0.00000
22 9D+2 0.00000 1.01246 0.00000 0.00000 0.00718
23 9D-2 1.01413 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 0.05323 0.00000 0.00000 -0.37397
25 2S 0.00000 -0.34996 0.00000 0.00000 4.00062
26 3S 0.00000 -0.02224 0.00000 0.00000 0.36552
27 4PX 0.00000 0.00000 -0.04854 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 -0.05424 0.00000
29 4PZ 0.00000 -0.01949 0.00000 0.00000 0.49946
30 5PX 0.00000 0.00000 0.91650 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.91340 0.00000
32 5PZ 0.00000 -0.08782 0.00000 0.00000 1.31767
21 22 23 24 25
V V V V V
Eigenvalues -- 1.33003 1.38948 1.65978 2.00732 2.02438
1 1 O 1S 0.00000 0.00000 0.04785 0.00000 0.00000
2 2S 0.00000 0.00000 -0.88594 0.00000 0.00000
3 3S 0.00000 0.00000 1.10127 0.00000 0.00000
4 4S 0.00000 0.00000 -0.79467 0.00000 0.00000
5 5PX -0.95102 0.00000 0.00000 -0.00238 0.00000
6 5PY 0.00000 -0.96587 0.00000 0.00000 0.00087
7 5PZ 0.00000 0.00000 -0.45635 0.00000 0.00000
8 6PX 1.44966 0.00000 0.00000 -0.50589 0.00000
9 6PY 0.00000 1.43597 0.00000 0.00000 -0.51716
10 6PZ 0.00000 0.00000 1.32954 0.00000 0.00000
11 7PX -0.18818 0.00000 0.00000 0.12305 0.00000
12 7PY 0.00000 -0.18884 0.00000 0.00000 0.12272
13 7PZ 0.00000 0.00000 -0.05641 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.07965 0.00000 0.00000
15 8D+1 0.00065 0.00000 0.00000 -0.07195 0.00000
16 8D-1 0.00000 0.00071 0.00000 0.00000 -0.07114
17 8D+2 0.00000 0.00000 -0.00287 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -1.06955 0.00000 0.00000
20 9D+1 -0.33335 0.00000 0.00000 0.77374 0.00000
21 9D-1 0.00000 -0.32707 0.00000 0.00000 0.78019
22 9D+2 0.00000 0.00000 -0.01346 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 0.00000 1.47564 0.00000 0.00000
25 2S 0.00000 0.00000 -0.37192 0.00000 0.00000
26 3S 0.00000 0.00000 0.26764 0.00000 0.00000
27 4PX 0.00007 0.00000 0.00000 1.35625 0.00000
28 4PY 0.00000 0.00904 0.00000 0.00000 1.35601
29 4PZ 0.00000 0.00000 -0.16052 0.00000 0.00000
30 5PX -0.56117 0.00000 0.00000 -0.14093 0.00000
31 5PY 0.00000 -0.56113 0.00000 0.00000 -0.13566
32 5PZ 0.00000 0.00000 -0.33562 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 2.48356 2.75840 3.48749 3.48826 3.59515
1 1 O 1S -0.00928 0.08330 0.00360 0.00000 0.00000
2 2S 1.43565 1.37820 0.01735 0.00000 0.00000
3 3S -2.08871 -4.58731 -0.12065 0.00000 0.00000
4 4S -1.45694 -3.34263 -0.07670 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.02945
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.71507 0.16621 0.01398 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.11340
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.76475 2.69011 0.07917 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.22490
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.28541 1.03562 0.01847 0.00000 0.00000
14 8D 0 -0.03093 0.34851 -0.03276 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 1.19864
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00716 -0.01281 1.16503 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 1.16563 0.00000
19 9D 0 -0.05255 -1.39064 -0.01752 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.68761
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.00051 0.00852 -0.57507 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 -0.57535 0.00000
24 2 H 1S 0.03762 2.46977 0.08249 0.00000 0.00000
25 2S 2.14562 4.90337 0.11755 0.00000 0.00000
26 3S 0.27338 0.39617 0.00851 0.00000 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.15773
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ -0.96426 1.11955 0.05215 0.00000 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.43595
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 1.27492 1.43197 0.03868 0.00000 0.00000
31 32
V V
Eigenvalues -- 3.65384 4.08855
1 1 O 1S 0.00000 -0.06206
2 2S 0.00000 -0.48953
3 3S 0.00000 2.66233
4 4S 0.00000 1.33974
5 5PX 0.00000 0.00000
6 5PY -0.02988 0.00000
7 5PZ 0.00000 -0.31430
8 6PX 0.00000 0.00000
9 6PY 0.11279 0.00000
10 6PZ 0.00000 -1.61591
11 7PX 0.00000 0.00000
12 7PY 0.22387 0.00000
13 7PZ 0.00000 -0.23868
14 8D 0 0.00000 1.27029
15 8D+1 0.00000 0.00000
16 8D-1 1.19867 0.00000
17 8D+2 0.00000 0.03383
18 8D-2 0.00000 0.00000
19 9D 0 0.00000 0.03768
20 9D+1 0.00000 0.00000
21 9D-1 -0.68713 0.00000
22 9D+2 0.00000 -0.01714
23 9D-2 0.00000 0.00000
24 2 H 1S 0.00000 -1.75517
25 2S 0.00000 -2.13281
26 3S 0.00000 -0.14626
27 4PX 0.00000 0.00000
28 4PY 0.15679 0.00000
29 4PZ 0.00000 -1.16886
30 5PX 0.00000 0.00000
31 5PY -0.43410 0.00000
32 5PZ 0.00000 -0.79894
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04525
2 2S -0.09577 0.24528
3 3S -0.12440 0.25907 0.29358
4 4S -0.01683 0.03008 0.03811 0.00571
5 5PX 0.00000 0.00000 0.00000 0.00000 0.46241
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01879 0.04067 0.11688 0.02869 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.30048
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.01655 0.04201 0.08013 0.01662 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02468
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00205 -0.00213 0.00170 0.00101 0.00000
14 8D 0 -0.00050 0.00145 -0.00172 -0.00086 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00839
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00019 -0.00015 -0.00010 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00329 -0.00797 -0.00631 -0.00030 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01365
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00072 -0.00162 -0.00169 -0.00019 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.02412 0.05239 -0.00542 -0.01307 0.00000
25 2S 0.01946 -0.03039 -0.04241 -0.00701 0.00000
26 3S 0.00125 -0.00189 -0.00259 -0.00042 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01331
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ -0.00719 0.01459 0.00747 -0.00076 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00109
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00516 -0.00583 -0.00450 -0.00018 0.00000
6 7 8 9 10
6 5PY 0.42206
7 5PZ 0.00000 0.28797
8 6PX 0.00000 0.00000 0.19525
9 6PY 0.29357 0.00000 0.00000 0.20420
10 6PZ 0.00000 0.14312 0.00000 0.00000 0.07311
11 7PX 0.00000 0.00000 0.01604 0.00000 0.00000
12 7PY 0.04082 0.00000 0.00000 0.02840 0.00000
13 7PZ 0.00000 0.01478 0.00000 0.00000 0.00696
14 8D 0 0.00000 -0.01211 0.00000 0.00000 -0.00573
15 8D+1 0.00000 0.00000 -0.00545 0.00000 0.00000
16 8D-1 -0.00773 0.00000 0.00000 -0.00537 0.00000
17 8D+2 0.00000 0.00019 0.00000 0.00000 0.00008
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00672 0.00000 0.00000 0.00253
20 9D+1 0.00000 0.00000 -0.00887 0.00000 0.00000
21 9D-1 -0.01066 0.00000 0.00000 -0.00741 0.00000
22 9D+2 0.00000 -0.00018 0.00000 0.00000 -0.00023
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 -0.22294 0.00000 0.00000 -0.10317
25 2S 0.00000 -0.04363 0.00000 0.00000 -0.02388
26 3S 0.00000 -0.00254 0.00000 0.00000 -0.00140
27 4PX 0.00000 0.00000 0.00865 0.00000 0.00000
28 4PY 0.01680 0.00000 0.00000 0.01169 0.00000
29 4PZ 0.00000 -0.02797 0.00000 0.00000 -0.01222
30 5PX 0.00000 0.00000 0.00071 0.00000 0.00000
31 5PY 0.01001 0.00000 0.00000 0.00696 0.00000
32 5PZ 0.00000 0.00559 0.00000 0.00000 0.00218
11 12 13 14 15
11 7PX 0.00132
12 7PY 0.00000 0.00395
13 7PZ 0.00000 0.00000 0.00083
14 8D 0 0.00000 0.00000 -0.00068 0.00055
15 8D+1 -0.00045 0.00000 0.00000 0.00000 0.00015
16 8D-1 0.00000 -0.00075 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00001 -0.00001 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00050 -0.00040 0.00000
20 9D+1 -0.00073 0.00000 0.00000 0.00000 0.00025
21 9D-1 0.00000 -0.00103 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00002 -0.00001 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 0.00000 -0.01292 0.01048 0.00000
25 2S 0.00000 0.00000 -0.00180 0.00152 0.00000
26 3S 0.00000 0.00000 -0.00010 0.00009 0.00000
27 4PX 0.00071 0.00000 0.00000 0.00000 -0.00024
28 4PY 0.00000 0.00163 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 -0.00176 0.00142 0.00000
30 5PX 0.00006 0.00000 0.00000 0.00000 -0.00002
31 5PY 0.00000 0.00097 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00041 -0.00032 0.00000
16 17 18 19 20
16 8D-1 0.00014
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00001 0.00000 0.00049
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00040
21 9D-1 0.00020 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00006 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 -0.00021 0.00000 -0.00832 0.00000
25 2S 0.00000 -0.00001 0.00000 -0.00011 0.00000
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00039
28 4PY -0.00031 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 -0.00003 0.00000 -0.00134 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00003
31 5PY -0.00018 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00001 0.00000 0.00038 0.00000
21 22 23 24 25
21 9D-1 0.00027
22 9D+2 0.00000 0.00001
23 9D-2 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 -0.00042 0.00000 0.20200
25 2S 0.00000 0.00019 0.00000 0.02525 0.00911
26 3S 0.00000 0.00001 0.00000 0.00142 0.00054
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY -0.00042 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 -0.00011 0.00000 0.02816 0.00235
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00025 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00004 0.00000 -0.00666 -0.00016
26 27 28 29 30
26 3S 0.00003
27 4PX 0.00000 0.00038
28 4PY 0.00000 0.00000 0.00067
29 4PZ 0.00013 0.00000 0.00000 0.00416
30 5PX 0.00000 0.00003 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00040 0.00000 0.00000
32 5PZ -0.00001 0.00000 0.00000 -0.00106 0.00000
31 32
31 5PY 0.00024
32 5PZ 0.00000 0.00030
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04525
2 2S -0.09577 0.24528
3 3S -0.12440 0.25907 0.29358
4 4S -0.01683 0.03008 0.03811 0.00571
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01879 0.04067 0.11688 0.02869 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.01655 0.04201 0.08013 0.01662 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00205 -0.00213 0.00170 0.00101 0.00000
14 8D 0 -0.00050 0.00145 -0.00172 -0.00086 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 -0.00019 -0.00015 -0.00010 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00329 -0.00797 -0.00631 -0.00030 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00072 -0.00162 -0.00169 -0.00019 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.02412 0.05239 -0.00542 -0.01307 0.00000
25 2S 0.01946 -0.03039 -0.04241 -0.00701 0.00000
26 3S 0.00125 -0.00189 -0.00259 -0.00042 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ -0.00719 0.01459 0.00747 -0.00076 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00516 -0.00583 -0.00450 -0.00018 0.00000
6 7 8 9 10
6 5PY 0.42206
7 5PZ 0.00000 0.28797
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.29357 0.00000 0.00000 0.20420
10 6PZ 0.00000 0.14312 0.00000 0.00000 0.07311
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.04082 0.00000 0.00000 0.02840 0.00000
13 7PZ 0.00000 0.01478 0.00000 0.00000 0.00696
14 8D 0 0.00000 -0.01211 0.00000 0.00000 -0.00573
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 -0.00773 0.00000 0.00000 -0.00537 0.00000
17 8D+2 0.00000 0.00019 0.00000 0.00000 0.00008
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00672 0.00000 0.00000 0.00253
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 -0.01066 0.00000 0.00000 -0.00741 0.00000
22 9D+2 0.00000 -0.00018 0.00000 0.00000 -0.00023
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 -0.22294 0.00000 0.00000 -0.10317
25 2S 0.00000 -0.04363 0.00000 0.00000 -0.02388
26 3S 0.00000 -0.00254 0.00000 0.00000 -0.00140
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.01680 0.00000 0.00000 0.01169 0.00000
29 4PZ 0.00000 -0.02797 0.00000 0.00000 -0.01222
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.01001 0.00000 0.00000 0.00696 0.00000
32 5PZ 0.00000 0.00559 0.00000 0.00000 0.00218
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00395
13 7PZ 0.00000 0.00000 0.00083
14 8D 0 0.00000 0.00000 -0.00068 0.00055
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.00075 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00001 -0.00001 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00050 -0.00040 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.00103 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00002 -0.00001 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 0.00000 -0.01292 0.01048 0.00000
25 2S 0.00000 0.00000 -0.00180 0.00152 0.00000
26 3S 0.00000 0.00000 -0.00010 0.00009 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00163 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 -0.00176 0.00142 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00097 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00041 -0.00032 0.00000
16 17 18 19 20
16 8D-1 0.00014
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00001 0.00000 0.00049
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00020 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00006 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 -0.00021 0.00000 -0.00832 0.00000
25 2S 0.00000 -0.00001 0.00000 -0.00011 0.00000
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY -0.00031 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 -0.00003 0.00000 -0.00134 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00018 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00001 0.00000 0.00038 0.00000
21 22 23 24 25
21 9D-1 0.00027
22 9D+2 0.00000 0.00001
23 9D-2 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 -0.00042 0.00000 0.20200
25 2S 0.00000 0.00019 0.00000 0.02525 0.00911
26 3S 0.00000 0.00001 0.00000 0.00142 0.00054
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY -0.00042 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 -0.00011 0.00000 0.02816 0.00235
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00025 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00004 0.00000 -0.00666 -0.00016
26 27 28 29 30
26 3S 0.00003
27 4PX 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00067
29 4PZ 0.00013 0.00000 0.00000 0.00416
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00040 0.00000 0.00000
32 5PZ -0.00001 0.00000 0.00000 -0.00106 0.00000
31 32
31 5PY 0.00024
32 5PZ 0.00000 0.00030
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.09050
2 2S -0.04313 0.49055
3 3S -0.04573 0.41048 0.58715
4 4S -0.00236 0.02334 0.05561 0.01142
5 5PX 0.00000 0.00000 0.00000 0.00000 0.46241
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 0.15062
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 0.00323
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 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.00227 0.03001 -0.00526 -0.01143 0.00000
25 2S 0.00249 -0.02128 -0.05434 -0.01150 0.00000
26 3S 0.00008 -0.00069 -0.00204 -0.00066 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00246
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ -0.00141 0.01275 0.00580 -0.00017 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00020
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00094 -0.00509 -0.00551 -0.00014 0.00000
6 7 8 9 10
6 5PY 0.84411
7 5PZ 0.00000 0.57595
8 6PX 0.00000 0.00000 0.19525
9 6PY 0.29432 0.00000 0.00000 0.40840
10 6PZ 0.00000 0.14348 0.00000 0.00000 0.14622
11 7PX 0.00000 0.00000 0.00916 0.00000 0.00000
12 7PY 0.01067 0.00000 0.00000 0.03242 0.00000
13 7PZ 0.00000 0.00386 0.00000 0.00000 0.00795
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 0.12199 0.00000 0.00000 0.12791
25 2S 0.00000 0.00931 0.00000 0.00000 0.01887
26 3S 0.00000 0.00007 0.00000 0.00000 0.00022
27 4PX 0.00000 0.00000 0.00330 0.00000 0.00000
28 4PY 0.00621 0.00000 0.00000 0.00892 0.00000
29 4PZ 0.00000 0.02122 0.00000 0.00000 0.00335
30 5PX 0.00000 0.00000 0.00045 0.00000 0.00000
31 5PY 0.00363 0.00000 0.00000 0.00883 0.00000
32 5PZ 0.00000 0.00030 0.00000 0.00000 0.00101
11 12 13 14 15
11 7PX 0.00132
12 7PY 0.00000 0.00790
13 7PZ 0.00000 0.00000 0.00167
14 8D 0 0.00000 0.00000 0.00000 0.00110
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00015
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 -0.00041 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00013
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 0.00000 0.00909 0.00474 0.00000
25 2S 0.00000 0.00000 0.00181 0.00007 0.00000
26 3S 0.00000 0.00000 0.00005 0.00000 0.00000
27 4PX 0.00014 0.00000 0.00000 0.00000 0.00007
28 4PY 0.00000 0.00062 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 -0.00039 0.00054 0.00000
30 5PX 0.00004 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00141 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00041 0.00004 0.00000
16 17 18 19 20
16 8D-1 0.00028
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00098
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00040
21 9D-1 0.00020 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 0.00000 0.00000 -0.00773 0.00000
25 2S 0.00000 0.00000 0.00000 -0.00003 0.00000
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00022
28 4PY 0.00019 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 0.00000 0.00039 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
31 5PY 0.00003 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 -0.00021 0.00000
21 22 23 24 25
21 9D-1 0.00054
22 9D+2 0.00000 0.00002
23 9D-2 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 0.00000 0.00000 0.40400
25 2S 0.00000 0.00000 0.00000 0.03459 0.01823
26 3S 0.00000 0.00000 0.00000 0.00086 0.00077
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00047 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00018 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.00006
27 4PX 0.00000 0.00038
28 4PY 0.00000 0.00000 0.00134
29 4PZ 0.00000 0.00000 0.00000 0.00831
30 5PX 0.00000 0.00001 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00037 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 -0.00099 0.00000
31 32
31 5PY 0.00047
32 5PZ 0.00000 0.00060
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.99910 0.99955 0.99955 0.00000
2 2S 0.89695 0.44847 0.44847 0.00000
3 3S 0.94616 0.47308 0.47308 0.00000
4 4S 0.06411 0.03205 0.03205 0.00000
5 5PX 0.61892 0.61892 0.00000 0.61892
6 5PY 1.15894 0.57947 0.57947 0.00000
7 5PZ 0.87619 0.43809 0.43809 0.00000
8 6PX 0.35878 0.35878 0.00000 0.35878
9 6PY 0.75288 0.37644 0.37644 0.00000
10 6PZ 0.44900 0.22450 0.22450 0.00000
11 7PX 0.01388 0.01388 0.00000 0.01388
12 7PY 0.05302 0.02651 0.02651 0.00000
13 7PZ 0.02444 0.01222 0.01222 0.00000
14 8D 0 0.00608 0.00304 0.00304 0.00000
15 8D+1 0.00036 0.00036 0.00000 0.00036
16 8D-1 0.00070 0.00035 0.00035 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00701 -0.00350 -0.00350 0.00000
20 9D+1 0.00076 0.00076 0.00000 0.00076
21 9D-1 0.00139 0.00070 0.00070 0.00000
22 9D+2 0.00002 0.00001 0.00001 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.70651 0.35325 0.35325 0.00000
25 2S -0.00103 -0.00051 -0.00051 0.00000
26 3S -0.00127 -0.00063 -0.00063 0.00000
27 4PX 0.00659 0.00659 0.00000 0.00659
28 4PY 0.01812 0.00906 0.00906 0.00000
29 4PZ 0.04940 0.02470 0.02470 0.00000
30 5PX 0.00072 0.00072 0.00000 0.00072
31 5PY 0.01494 0.00747 0.00747 0.00000
32 5PZ -0.00866 -0.00433 -0.00433 0.00000
Condensed to atoms (all electrons):
1 2
1 O 7.933988 0.280690
2 H 0.280690 0.504632
Atomic-Atomic Spin Densities.
1 2
1 O 0.985797 0.006894
2 H 0.006894 0.000415
Mulliken charges and spin densities:
1 2
1 O -0.214678 0.992691
2 H 0.214678 0.007309
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 15.4827
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.7764 Tot= 1.7764
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.4218 YY= -6.7772 ZZ= -4.5576
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.1637 YY= -1.1917 ZZ= 1.0279
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0835 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1855 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.2605 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3.8091 YYYY= -5.9202 ZZZZ= -5.5119 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.6215 XXZZ= -1.7946 YYZZ= -2.1755
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.336925730687D+00 E-N=-1.878455428216D+02 KE= 7.529929176503D+01
Symmetry A1 KE= 6.815316698019D+01
Symmetry A2 KE= 9.438377409742D-37
Symmetry B1 KE= 2.489761113459D+00
Symmetry B2 KE= 4.656363671383D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.649163 29.211773
2 O -1.380585 2.790012
3 O -0.680835 2.074799
4 O -0.646633 2.328182
5 O -0.555883 2.489761
6 V 0.035548 0.112671
7 V 0.178801 0.380447
8 V 0.185718 0.318158
9 V 0.198621 0.365764
10 V 0.224636 0.566327
11 V 0.314734 0.593696
12 V 0.385073 0.507562
13 V 0.394909 0.521525
14 V 0.625755 1.380008
15 V 0.835289 1.479221
16 V 0.955705 1.145238
17 V 0.956747 1.146322
18 V 1.086405 1.391732
19 V 1.115059 1.398056
20 V 1.317548 2.711940
21 V 1.330033 3.623194
22 V 1.389482 3.718799
23 V 1.659780 3.154768
24 V 2.007315 2.387967
25 V 2.024379 2.385434
26 V 2.483562 4.855937
27 V 2.758398 3.963770
28 V 3.487491 4.768413
29 V 3.488263 4.767744
30 V 3.595154 4.903125
31 V 3.653841 4.903738
32 V 4.088551 5.615846
Total kinetic energy from orbitals= 7.778905287849D+01
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 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 3.697594 -1.850746 -1.846848
2 Atom -0.031033 -0.116896 0.147929
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 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 -1.8507 133.919 47.786 44.670 0.0000 1.0000 0.0000
1 O(17) Bbb -1.8468 133.637 47.685 44.576 0.0000 0.0000 1.0000
Bcc 3.6976 -267.555 -95.470 -89.247 1.0000 0.0000 0.0000
Baa -0.1169 -62.370 -22.255 -20.804 0.0000 1.0000 0.0000
2 H(1) Bbb -0.0310 -16.558 -5.908 -5.523 1.0000 0.0000 0.0000
Bcc 0.1479 78.928 28.163 26.328 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 16:32:26 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H1O1(2)\LOOS\05-Apr
-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp
rint\\G2\\0,2\O\H,1,0.97613331\\Version=ES64L-G09RevD.01\HF=-75.399099
7\MP2=-75.5678816\MP3=-75.5801056\PUHF=-75.3990997\PMP2-0=-75.5678816\
MP4SDQ=-75.5821084\CCSD=-75.5825938\CCSD(T)=-75.586014\RMSD=9.915e-09\
PG=C*V [C*(H1O1)]\\@
THE RARE EARTHS PERPLEX US IN OUR RESEARCHES,
BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR
VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US,
MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS
AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919
Job cpu time: 0 days 0 hours 0 minutes 8.6 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 16:32:26 2019.
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