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376a7d1e9b
srDFT_G2/G09/Mixed_core/Atoms/vtz/P.out
Pierre-Francois Loos 376a7d1e9b Mixed core
2019-04-01 12:09:35 +02:00

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Entering Gaussian System, Link 0=g09
Input=P.inp
Output=P.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1769.inp" -scrdir="/mnt/beegfs/tmpdir/41714/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1770.
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
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=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 Wed Mar 27 11:23:41 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 4
P
NAtoms= 1 NQM= 1 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
IAtWgt= 31
AtmWgt= 30.9737634
NucSpn= 1
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 1.1316000
AtZNuc= 15.0000000
Leave Link 101 at Wed Mar 27 11:23:41 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 15 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry P(4)
Framework group OH[O(P)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 15 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Wed Mar 27 11:23:41 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 60 were deleted.
AO basis set (Overlap normalization):
Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.3124000000D+06 0.5764091004D-04
0.4680000000D+05 0.4478410293D-03
0.1065000000D+05 0.2346978532D-02
0.3018000000D+04 0.9772573146D-02
0.9868000000D+03 0.3411096726D-01
0.3574000000D+03 0.1000955474D+00
0.1396000000D+03 0.2340950740D+00
0.5763000000D+02 0.3818858240D+00
0.2460000000D+02 0.3174111914D+00
0.1012000000D+02 0.7089576183D-01
0.1805000000D+01 0.4038263680D-02
Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.3018000000D+04 -0.1081317431D-04
0.9868000000D+03 -0.2023738393D-03
0.3574000000D+03 -0.1662574110D-02
0.1396000000D+03 -0.1076395590D-01
0.5763000000D+02 -0.4608972279D-01
0.2460000000D+02 -0.1034635888D+00
0.1012000000D+02 0.5591776592D-01
0.4283000000D+01 0.5310306353D+00
0.1805000000D+01 0.5202543715D+00
Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.3018000000D+04 -0.1892550663D-05
0.9868000000D+03 0.5428187278D-05
0.1396000000D+03 0.2660144015D-03
0.5763000000D+02 0.9877977341D-03
0.2460000000D+02 0.4720659090D-02
0.1012000000D+02 -0.3298171869D-02
0.4283000000D+01 -0.7260629942D-01
0.1805000000D+01 -0.3366220404D+00
0.2782000000D+00 0.1153296401D+01
Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.6158000000D+00 0.1000000000D+01
Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.1055000000D+00 0.1000000000D+01
Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
0.5049000000D+03 0.2432259834D-02
0.1194000000D+03 0.1929407536D-01
0.3796000000D+02 0.8841910987D-01
0.1395000000D+02 0.2545303458D+00
0.5457000000D+01 0.4398877607D+00
0.2177000000D+01 0.3832874854D+00
Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
0.1194000000D+03 -0.9580976701D-04
0.3796000000D+02 -0.7898985479D-03
0.1395000000D+02 -0.6425118319D-02
0.5457000000D+01 -0.1491216401D-01
0.2177000000D+01 -0.3173538774D-01
0.2877000000D+00 0.1011555363D+01
Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.8010000000D+00 0.1000000000D+01
Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.9714000000D-01 0.1000000000D+01
Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.2160000000D+00 0.1000000000D+01
Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.6520000000D+00 0.1000000000D+01
Atom P1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000
0.4520000000D+00 0.1000000000D+01
There are 11 symmetry adapted cartesian basis functions of AG symmetry.
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 7 symmetry adapted cartesian basis functions of B1U symmetry.
There are 7 symmetry adapted cartesian basis functions of B2U symmetry.
There are 7 symmetry adapted cartesian basis functions of B3U symmetry.
There are 9 symmetry adapted basis functions of AG symmetry.
There are 2 symmetry adapted basis functions of B1G symmetry.
There are 2 symmetry adapted basis functions of B2G symmetry.
There are 2 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 6 symmetry adapted basis functions of B1U symmetry.
There are 6 symmetry adapted basis functions of B2U symmetry.
There are 6 symmetry adapted basis functions of B3U symmetry.
34 basis functions, 95 primitive gaussians, 39 cartesian basis functions
9 alpha electrons 6 beta electrons
nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Wed Mar 27 11:23:41 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= 34 RedAO= T EigKep= 7.94D-02 NBF= 9 2 2 2 1 6 6 6
NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6
Leave Link 302 at Wed Mar 27 11:23:42 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 11:23:42 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -340.226120621549
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
(T1U)
Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
(T2G) (EG) (EG) (T2G) (T2G) (T2G) (?A) (?A) (?A)
(A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G)
The electronic state of the initial guess is 4-A1G.
Leave Link 401 at Wed Mar 27 11:23:42 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=2179121.
IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488
LenX= 33477488 LenY= 33475526
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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -340.697011537773
DIIS: error= 7.70D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -340.697011537773 IErMin= 1 ErrMin= 7.70D-02
ErrMax= 7.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-02 BMatP= 7.76D-02
IDIUse=3 WtCom= 2.30D-01 WtEn= 7.70D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.492 Goal= None Shift= 0.000
GapD= 0.492 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=5.95D-03 MaxDP=9.66D-02 OVMax= 5.30D-02
Cycle 2 Pass 1 IDiag 1:
E= -340.715390748952 Delta-E= -0.018379211179 Rises=F Damp=F
DIIS: error= 5.60D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -340.715390748952 IErMin= 2 ErrMin= 5.60D-03
ErrMax= 5.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 7.76D-02
IDIUse=3 WtCom= 9.44D-01 WtEn= 5.60D-02
Coeff-Com: 0.445D-01 0.956D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.420D-01 0.958D+00
Gap= 0.493 Goal= None Shift= 0.000
RMSDP=1.00D-03 MaxDP=1.23D-02 DE=-1.84D-02 OVMax= 1.25D-02
Cycle 3 Pass 1 IDiag 1:
E= -340.715948178285 Delta-E= -0.000557429333 Rises=F Damp=F
DIIS: error= 1.51D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -340.715948178285 IErMin= 3 ErrMin= 1.51D-03
ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-05 BMatP= 1.03D-03
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02
Coeff-Com: -0.881D-02 0.137D+00 0.872D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.868D-02 0.135D+00 0.873D+00
Gap= 0.494 Goal= None Shift= 0.000
RMSDP=2.69D-04 MaxDP=4.68D-03 DE=-5.57D-04 OVMax= 3.93D-03
Cycle 4 Pass 1 IDiag 1:
E= -340.715983428343 Delta-E= -0.000035250059 Rises=F Damp=F
DIIS: error= 1.52D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -340.715983428343 IErMin= 4 ErrMin= 1.52D-04
ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 4.78D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03
Coeff-Com: -0.205D-03-0.110D-01 0.131D-01 0.998D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.205D-03-0.110D-01 0.131D-01 0.998D+00
Gap= 0.494 Goal= None Shift= 0.000
RMSDP=2.67D-05 MaxDP=3.87D-04 DE=-3.53D-05 OVMax= 3.08D-04
Cycle 5 Pass 1 IDiag 1:
E= -340.715983788869 Delta-E= -0.000000360526 Rises=F Damp=F
DIIS: error= 1.37D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -340.715983788869 IErMin= 5 ErrMin= 1.37D-05
ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 2.97D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.238D-03-0.391D-03-0.190D-01-0.885D-01 0.111D+01
Coeff: 0.238D-03-0.391D-03-0.190D-01-0.885D-01 0.111D+01
Gap= 0.494 Goal= None Shift= 0.000
RMSDP=4.43D-06 MaxDP=6.04D-05 DE=-3.61D-07 OVMax= 5.45D-05
Cycle 6 Pass 1 IDiag 1:
E= -340.715983797144 Delta-E= -0.000000008275 Rises=F Damp=F
DIIS: error= 1.49D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -340.715983797144 IErMin= 6 ErrMin= 1.49D-06
ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 5.66D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.939D-05 0.162D-03 0.810D-03-0.102D-01-0.503D-01 0.106D+01
Coeff: -0.939D-05 0.162D-03 0.810D-03-0.102D-01-0.503D-01 0.106D+01
Gap= 0.494 Goal= None Shift= 0.000
RMSDP=3.93D-07 MaxDP=8.57D-06 DE=-8.27D-09 OVMax= 5.00D-06
Cycle 7 Pass 1 IDiag 1:
E= -340.715983797193 Delta-E= -0.000000000050 Rises=F Damp=F
DIIS: error= 3.08D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -340.715983797193 IErMin= 7 ErrMin= 3.08D-08
ErrMax= 3.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-14 BMatP= 2.85D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.577D-06-0.109D-04-0.544D-04 0.828D-03 0.233D-02-0.834D-01
Coeff-Com: 0.108D+01
Coeff: 0.577D-06-0.109D-04-0.544D-04 0.828D-03 0.233D-02-0.834D-01
Coeff: 0.108D+01
Gap= 0.494 Goal= None Shift= 0.000
RMSDP=1.27D-08 MaxDP=3.05D-07 DE=-4.96D-11 OVMax= 1.08D-07
Cycle 8 Pass 1 IDiag 1:
E= -340.715983797193 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.07D-09 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 7 EnMin= -340.715983797193 IErMin= 8 ErrMin= 1.07D-09
ErrMax= 1.07D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-17 BMatP= 2.12D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.466D-07 0.810D-06 0.429D-05-0.621D-04-0.207D-03 0.665D-02
Coeff-Com: -0.964D-01 0.109D+01
Coeff: -0.466D-07 0.810D-06 0.429D-05-0.621D-04-0.207D-03 0.665D-02
Coeff: -0.964D-01 0.109D+01
Gap= 0.494 Goal= None Shift= 0.000
RMSDP=2.89D-10 MaxDP=6.65D-09 DE= 3.98D-13 OVMax= 1.97D-09
SCF Done: E(ROHF) = -340.715983797 A.U. after 8 cycles
NFock= 8 Conv=0.29D-09 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
<L.S>= 0.000000000000E+00
KE= 3.407160905624D+02 PE=-8.122264019324D+02 EE= 1.307943275727D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 3.7500, after 3.7500
Leave Link 502 at Wed Mar 27 11:23:43 2019, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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>= 1.5000 <S**2>= 3.7500 S= 1.5000
ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 5.10D-04
Largest core mixing into a valence orbital is 1.90D-04
Largest valence mixing into a core orbital is 5.96D-04
Largest core mixing into a valence orbital is 2.76D-04
Range of M.O.s used for correlation: 6 34
NBasis= 34 NAE= 9 NBE= 6 NFC= 5 NFV= 0
NROrb= 29 NOA= 4 NOB= 1 NVA= 25 NVB= 28
Singles contribution to E2= -0.2068194961D-03
Leave Link 801 at Wed Mar 27 11:23:43 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33296831
LASXX= 5449 LTotXX= 5449 LenRXX= 5449
LTotAB= 6378 MaxLAS= 90480 LenRXY= 90480
NonZer= 100572 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 816825
MaxDsk= -1 SrtSym= F 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= 2 MOrb= 1 LenV= 33296831
LASXX= 1504 LTotXX= 1504 LenRXX= 22620
LTotAB= 1303 MaxLAS= 22620 LenRXY= 1303
NonZer= 25143 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 744819
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
(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 = 0.1161009471D-01 E2= -0.2271968530D-01
alpha-beta T2 = 0.3145846854D-01 E2= -0.6059811620D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1021350541D+01
E2 = -0.8352462099D-01 EUMP2 = -0.34079950841819D+03
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
E(PUHF)= -0.34071598380D+03 E(PMP2)= -0.34079950842D+03
Leave Link 804 at Wed Mar 27 11:23:44 2019, MaxMem= 33554432 cpu: 0.9
(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=2123824.
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= 595 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= 14
NAB= 4 NAA= 6 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
MP4(R+Q)= 0.19390553D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.0692497D-02 conv= 1.00D-05.
RLE energy= -0.0808413173
E3= -0.16621009D-01 EROMP3= -0.34081612943D+03
E4(SDQ)= -0.16777579D-02 ROMP4(SDQ)= -0.34081780718D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.80752210E-01 E(Corr)= -340.79673601
NORM(A)= 0.10198519D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 1.2920435D-01 conv= 1.00D-05.
RLE energy= -0.0837972993
DE(Corr)= -0.96955149E-01 E(CORR)= -340.81293895 Delta=-1.62D-02
NORM(A)= 0.10214505D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 1.1078323D-01 conv= 1.00D-05.
RLE energy= -0.0956689956
DE(Corr)= -0.97538535E-01 E(CORR)= -340.81352233 Delta=-5.83D-04
NORM(A)= 0.10289380D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 3.5027476D-02 conv= 1.00D-05.
RLE energy= -0.0979330703
DE(Corr)= -0.10005020 E(CORR)= -340.81603400 Delta=-2.51D-03
NORM(A)= 0.10305833D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 2.0808753D-02 conv= 1.00D-05.
RLE energy= -0.1014105598
DE(Corr)= -0.10053076 E(CORR)= -340.81651456 Delta=-4.81D-04
NORM(A)= 0.10331539D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 1.4457537D-03 conv= 1.00D-05.
RLE energy= -0.1011748397
DE(Corr)= -0.10123066 E(CORR)= -340.81721446 Delta=-7.00D-04
NORM(A)= 0.10329727D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 7.2587250D-05 conv= 1.00D-05.
RLE energy= -0.1011858798
DE(Corr)= -0.10118295 E(CORR)= -340.81716675 Delta= 4.77D-05
NORM(A)= 0.10329815D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 1.0298757D-05 conv= 1.00D-05.
RLE energy= -0.1011850250
DE(Corr)= -0.10118530 E(CORR)= -340.81716910 Delta=-2.35D-06
NORM(A)= 0.10329808D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 1.9435059D-06 conv= 1.00D-05.
RLE energy= -0.1011851563
DE(Corr)= -0.10118513 E(CORR)= -340.81716893 Delta= 1.72D-07
NORM(A)= 0.10329809D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 3.7315297D-07 conv= 1.00D-05.
RLE energy= -0.1011851548
DE(Corr)= -0.10118516 E(CORR)= -340.81716895 Delta=-2.49D-08
NORM(A)= 0.10329809D+01
CI/CC converged in 10 iterations to DelEn=-2.49D-08 Conv= 1.00D-07 ErrA1= 3.73D-07 Conv= 1.00D-05
Largest amplitude= 6.09D-02
Time for triples= 4.48 seconds.
T4(CCSD)= -0.37883880D-02
T5(CCSD)= 0.51655693D-05
CCSD(T)= -0.34082095217D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 11:24:00 2019, MaxMem= 33554432 cpu: 7.7
(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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
(T1U)
Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
(T2G) (EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A)
(?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G)
The electronic state is 4-A1G.
Alpha occ. eigenvalues -- -79.97829 -7.52081 -5.41872 -5.41872 -5.41872
Alpha occ. eigenvalues -- -0.83465 -0.39116 -0.39116 -0.39116
Alpha virt. eigenvalues -- 0.37002 0.38679 0.38679 0.38679 0.39770
Alpha virt. eigenvalues -- 0.39770 0.39770 0.39770 0.39770 1.48821
Alpha virt. eigenvalues -- 1.48821 1.48821 1.48821 1.48821 1.54623
Alpha virt. eigenvalues -- 1.54623 1.54623 1.54623 1.54623 1.54623
Alpha virt. eigenvalues -- 1.54623 2.18863 2.18863 2.18863 2.92094
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -79.97829 -7.52081 -5.41872 -5.41872 -5.41872
1 1 P 1S 1.00104 -0.27256 0.00000 0.00000 0.00000
2 2S -0.00340 0.99487 0.00000 0.00000 0.00000
3 3S 0.00038 -0.00831 0.00000 0.00000 0.00000
4 4S -0.00083 0.06052 0.00000 0.00000 0.00000
5 5S -0.00011 0.00191 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.96095 0.00000
7 6PY 0.00000 0.00000 0.96095 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.96095
9 7PX 0.00000 0.00000 0.00000 -0.00375 0.00000
10 7PY 0.00000 0.00000 -0.00375 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00375
12 8PX 0.00000 0.00000 0.00000 0.07727 0.00000
13 8PY 0.00000 0.00000 0.07727 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.07727
15 9PX 0.00000 0.00000 0.00000 0.00160 0.00000
16 9PY 0.00000 0.00000 0.00160 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00160
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V
Eigenvalues -- -0.83465 -0.39116 -0.39116 -0.39116 0.37002
1 1 P 1S 0.07480 0.00000 0.00000 0.00000 -0.08470
2 2S -0.28647 0.00000 0.00000 0.00000 -0.16477
3 3S 0.60774 0.00000 0.00000 0.00000 -1.80676
4 4S 0.07417 0.00000 0.00000 0.00000 -0.04333
5 5S 0.40474 0.00000 0.00000 0.00000 1.95655
6 6PX 0.00000 0.00000 0.00000 -0.22828 0.00000
7 6PY 0.00000 -0.22828 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.22828 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.57039 0.00000
10 7PY 0.00000 0.57039 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.57039 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.15348 0.00000
13 8PY 0.00000 0.15348 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.15348 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.42244 0.00000
16 9PY 0.00000 0.42244 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.42244 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(T1U)--V (T1U)--V (T1U)--V (EG)--V (EG)--V
Eigenvalues -- 0.38679 0.38679 0.38679 0.39770 0.39770
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.13913 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.13913 0.00000 0.00000
8 6PZ 0.00000 0.13913 0.00000 0.00000 0.00000
9 7PX -1.23207 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -1.23207 0.00000 0.00000
11 7PZ 0.00000 -1.23207 0.00000 0.00000 0.00000
12 8PX -0.00935 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 -0.00935 0.00000 0.00000
14 8PZ 0.00000 -0.00935 0.00000 0.00000 0.00000
15 9PX 1.36673 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 1.36673 0.00000 0.00000
17 9PZ 0.00000 1.36673 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.84126 -0.40779
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.40779 0.84126
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.09242 -0.04480
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.04480 0.09242
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(T2G)--V (T2G)--V (T2G)--V (EG)--V (EG)--V
Eigenvalues -- 0.39770 0.39770 0.39770 1.48821 1.48821
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 -0.56275 -0.61263
19 10D+1 0.00000 0.93488 0.00000 0.00000 0.00000
20 10D-1 0.93488 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 -0.61263 0.56275
22 10D-2 0.00000 0.00000 0.93488 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.84371 0.91848
24 11D+1 0.00000 0.10270 0.00000 0.00000 0.00000
25 11D-1 0.10270 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.91848 -0.84371
27 11D-2 0.00000 0.00000 0.10270 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(T2G)--V (T2G)--V (T2G)--V (A2U)--V V
Eigenvalues -- 1.48821 1.48821 1.48821 1.54623 1.54623
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 -0.83186 0.00000 0.00000 0.00000
20 10D-1 -0.83186 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 -0.83186 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 1.24718 0.00000 0.00000 0.00000
25 11D-1 1.24718 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 1.24718 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.99758
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 -0.06959
32 12F-2 0.00000 0.00000 0.00000 1.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 1.54623 1.54623 1.54623 1.54623 1.54623
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.06959 0.00000
29 12F+1 0.00000 0.47524 0.87986 0.00000 0.00000
30 12F-1 0.99995 0.00000 0.00000 0.00000 -0.00954
31 12F+2 0.00000 0.00000 0.00000 0.99758 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.87986 -0.47524 0.00000 0.00000
34 12F-3 0.00954 0.00000 0.00000 0.00000 0.99995
31 32 33 34
(T1U)--V (T1U)--V (T1U)--V (A1G)--V
Eigenvalues -- 2.18863 2.18863 2.18863 2.92094
1 1 P 1S 0.00000 0.00000 0.00000 0.01117
2 2S 0.00000 0.00000 0.00000 -2.40322
3 3S 0.00000 0.00000 0.00000 -3.45470
4 4S 0.00000 0.00000 0.00000 3.57062
5 5S 0.00000 0.00000 0.00000 1.41915
6 6PX 0.00000 -0.71202 0.00000 0.00000
7 6PY -0.71202 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.71202 0.00000
9 7PX 0.00000 -1.75836 0.00000 0.00000
10 7PY -1.75836 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -1.75836 0.00000
12 8PX 0.00000 1.85933 0.00000 0.00000
13 8PY 1.85933 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 1.85933 0.00000
15 9PX 0.00000 0.64908 0.00000 0.00000
16 9PY 0.64908 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.64908 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
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30 12F-1 0.00000 0.00000 0.00000 0.00000
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32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 P 1S 1.08196
2 2S -0.29599 1.07183
3 3S 0.04811 -0.18236 0.36942
4 4S -0.01178 0.03896 0.04457 0.00916
5 5S 0.02965 -0.11404 0.24596 0.03014 0.16382
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.97554
7 6PY 0.00000 0.97554
8 6PZ 0.00000 0.00000 0.97554
9 7PX -0.13381 0.00000 0.00000 0.32536
10 7PY 0.00000 -0.13381 0.00000 0.00000 0.32536
11 7PZ 0.00000 0.00000 -0.13381 0.00000 0.00000
12 8PX 0.03922 0.00000 0.00000 0.08726 0.00000
13 8PY 0.00000 0.03922 0.00000 0.00000 0.08726
14 8PZ 0.00000 0.00000 0.03922 0.00000 0.00000
15 9PX -0.09490 0.00000 0.00000 0.24095 0.00000
16 9PY 0.00000 -0.09490 0.00000 0.00000 0.24095
17 9PZ 0.00000 0.00000 -0.09490 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.32536
12 8PX 0.00000 0.02953
13 8PY 0.00000 0.00000 0.02953
14 8PZ 0.08726 0.00000 0.00000 0.02953
15 9PX 0.00000 0.06496 0.00000 0.00000 0.17846
16 9PY 0.00000 0.00000 0.06496 0.00000 0.00000
17 9PZ 0.24095 0.00000 0.00000 0.06496 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.17846
17 9PZ 0.00000 0.17846
18 10D 0 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34
31 12F+2 0.00000
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 P 1S 1.08196
2 2S -0.29599 1.07183
3 3S 0.04811 -0.18236 0.36942
4 4S -0.01178 0.03896 0.04457 0.00916
5 5S 0.02965 -0.11404 0.24596 0.03014 0.16382
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.92343
7 6PY 0.00000 0.92343
8 6PZ 0.00000 0.00000 0.92343
9 7PX -0.00360 0.00000 0.00000 0.00001
10 7PY 0.00000 -0.00360 0.00000 0.00000 0.00001
11 7PZ 0.00000 0.00000 -0.00360 0.00000 0.00000
12 8PX 0.07426 0.00000 0.00000 -0.00029 0.00000
13 8PY 0.00000 0.07426 0.00000 0.00000 -0.00029
14 8PZ 0.00000 0.00000 0.07426 0.00000 0.00000
15 9PX 0.00154 0.00000 0.00000 -0.00001 0.00000
16 9PY 0.00000 0.00154 0.00000 0.00000 -0.00001
17 9PZ 0.00000 0.00000 0.00154 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.00001
12 8PX 0.00000 0.00597
13 8PY 0.00000 0.00000 0.00597
14 8PZ -0.00029 0.00000 0.00000 0.00597
15 9PX 0.00000 0.00012 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00012 0.00000 0.00000
17 9PZ -0.00001 0.00000 0.00000 0.00012 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000
17 9PZ 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
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26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
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31 32 33 34
31 12F+2 0.00000
32 12F-2 0.00000 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 P 1S 2.16391
2 2S -0.15958 2.14367
3 3S -0.00343 -0.05131 0.73884
4 4S -0.00305 0.05492 0.06371 0.01833
5 5S 0.00213 -0.05692 0.42153 0.03581 0.32764
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.89896
7 6PY 0.00000 1.89896
8 6PZ 0.00000 0.00000 1.89896
9 7PX -0.02054 0.00000 0.00000 0.32537
10 7PY 0.00000 -0.02054 0.00000 0.00000 0.32537
11 7PZ 0.00000 0.00000 -0.02054 0.00000 0.00000
12 8PX 0.05488 0.00000 0.00000 0.06165 0.00000
13 8PY 0.00000 0.05488 0.00000 0.00000 0.06165
14 8PZ 0.00000 0.00000 0.05488 0.00000 0.00000
15 9PX -0.00546 0.00000 0.00000 0.17054 0.00000
16 9PY 0.00000 -0.00546 0.00000 0.00000 0.17054
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.32537
12 8PX 0.00000 0.03550
13 8PY 0.00000 0.00000 0.03550
14 8PZ 0.06165 0.00000 0.00000 0.03550
15 9PX 0.00000 0.01979 0.00000 0.00000 0.17846
16 9PY 0.00000 0.00000 0.01979 0.00000 0.00000
17 9PZ 0.17054 0.00000 0.00000 0.01979 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.17846
17 9PZ 0.00000 0.17846
18 10D 0 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34
31 12F+2 0.00000
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 P 1S 1.99998 0.99999 0.99999 0.00000
2 2S 1.93078 0.96539 0.96539 0.00000
3 3S 1.16934 0.58467 0.58467 0.00000
4 4S 0.16971 0.08486 0.08486 0.00000
5 5S 0.73019 0.36509 0.36509 0.00000
6 6PX 1.92784 0.96895 0.95889 0.01006
7 6PY 1.92784 0.96895 0.95889 0.01006
8 6PZ 1.92784 0.96895 0.95889 0.01006
9 7PX 0.53701 0.53775 -0.00073 0.53848
10 7PY 0.53701 0.53775 -0.00073 0.53848
11 7PZ 0.53701 0.53775 -0.00073 0.53848
12 8PX 0.17182 0.13011 0.04172 0.08839
13 8PY 0.17182 0.13011 0.04172 0.08839
14 8PZ 0.17182 0.13011 0.04172 0.08839
15 9PX 0.36332 0.36320 0.00013 0.36307
16 9PY 0.36332 0.36320 0.00013 0.36307
17 9PZ 0.36332 0.36320 0.00013 0.36307
18 10D 0 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 P 15.000000
Atomic-Atomic Spin Densities.
1
1 P 3.000000
Mulliken charges and spin densities:
1 2
1 P 0.000000 3.000000
Sum of Mulliken charges = 0.00000 3.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 P 0.000000 3.000000
Electronic spatial extent (au): <R**2>= 30.1413
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -13.5137 YY= -13.5137 ZZ= -13.5137
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -21.2043 YYYY= -21.2043 ZZZZ= -21.2043 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.0681 XXZZ= -7.0681 YYZZ= -7.0681
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-8.122264019482D+02 KE= 3.407160905624D+02
Symmetry AG KE= 2.479584111947D+02
Symmetry B1G KE= 1.256751940186D-60
Symmetry B2G KE= 1.117767648146D-60
Symmetry B3G KE= 1.355385242281D-60
Symmetry AU KE= 4.302336975773D-61
Symmetry B1U KE= 3.091922645590D+01
Symmetry B2U KE= 3.091922645590D+01
Symmetry B3U KE= 3.091922645590D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -79.978285 106.218001
2 (A1G)--O -7.520806 15.875820
3 (T1U)--O -5.418718 14.776594
4 (T1U)--O -5.418718 14.776594
5 (T1U)--O -5.418718 14.776594
6 (A1G)--O -0.834653 1.885385
7 (T1U)--O -0.391155 1.366038
8 (T1U)--O -0.391155 1.366038
9 (T1U)--O -0.391155 1.366038
10 (A1G)--V 0.370021 1.499742
11 (T1U)--V 0.386787 1.106087
12 (T1U)--V 0.386787 1.106087
13 (T1U)--V 0.386787 1.106087
14 (EG)--V 0.397698 0.815935
15 (EG)--V 0.397698 0.815935
16 (T2G)--V 0.397698 0.815935
17 (T2G)--V 0.397698 0.815935
18 (T2G)--V 0.397698 0.815935
19 (EG)--V 1.488209 2.655916
20 (EG)--V 1.488209 2.655916
21 (T2G)--V 1.488209 2.655916
22 (T2G)--V 1.488209 2.655916
23 (T2G)--V 1.488209 2.655916
24 (A2U)--V 1.546227 2.034000
25 V 1.546227 2.034000
26 V 1.546227 2.034000
27 V 1.546227 2.034000
28 V 1.546227 2.034000
29 V 1.546227 2.034000
30 V 1.546227 2.034000
31 (T1U)--V 2.188630 7.666980
32 (T1U)--V 2.188630 7.666980
33 (T1U)--V 2.188630 7.666980
34 (A1G)--V 2.920936 9.616627
Total kinetic energy from orbitals= 3.448142044200D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 P(31) 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
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 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 0.0000 1.0000 0.0000
1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Bcc 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 11:24:00 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\P1(4)\LOOS\27-Mar-2019\0
\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,4\P\\Version=ES64L-G09R
evD.01\State=4-A1G\HF=-340.7159838\MP2=-340.7995084\MP3=-340.8161294\P
UHF=-340.7159838\PMP2-0=-340.7995084\MP4SDQ=-340.8178072\CCSD=-340.817
169\CCSD(T)=-340.8209522\RMSD=2.892e-10\PG=OH [O(P1)]\\@
We're simply so accustomed to the marvels of everyday thought
that we never wonder about it.
-- Marvin Minsky in "Why people think computers are smart"
Job cpu time: 0 days 0 hours 0 minutes 11.1 seconds.
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 11:24:01 2019.
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