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srDFT_G2/G09/Small_core/Molecules/vtz/SO.out
Emmanuel Giner afbbf3f1bc added Small core data CC
2019-03-28 00:25:00 +01:00

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Entering Gaussian System, Link 0=g09
Input=SO.inp
Output=SO.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-1250.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1251.
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,FreezeInnerNobleGasCore) 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=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 21:20:28 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
O
S 1 OS
Variables:
OS 1.49682
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 32
AtmWgt= 15.9949146 31.9720718
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 8.0000000 16.0000000
Leave Link 101 at Wed Mar 27 21:20:28 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 16 0 0.000000 0.000000 1.496819
---------------------------------------------------------------------
Stoichiometry OS(3)
Framework group C*V[C*(OS)]
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 -0.997879
2 16 0 0.000000 0.000000 0.498940
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 21.1576932 21.1576932
Leave Link 202 at Wed Mar 27 21:20:28 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: 16 primitive shells out of 86 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.885718729256
0.1533000000D+05 0.5198089434D-03
0.2299000000D+04 0.4020256215D-02
0.5224000000D+03 0.2071282673D-01
0.1473000000D+03 0.8101055358D-01
0.4755000000D+02 0.2359629851D+00
0.1676000000D+02 0.4426534455D+00
0.6207000000D+01 0.3570644227D+00
Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -1.885718729256
0.5224000000D+03 -0.4421150084D-04
0.1473000000D+03 -0.1225910413D-02
0.4755000000D+02 -0.1055177248D-01
0.1676000000D+02 -0.6744526326D-01
0.6207000000D+01 -0.1711986073D+00
0.6882000000D+00 0.1073298561D+01
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.885718729256
0.1752000000D+01 0.1000000000D+01
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.885718729256
0.2384000000D+00 0.1000000000D+01
Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.885718729256
0.3446000000D+02 0.4116348957D-01
0.7749000000D+01 0.2577628359D+00
0.2280000000D+01 0.8024192744D+00
Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.885718729256
0.7156000000D+00 0.1000000000D+01
Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.885718729256
0.2140000000D+00 0.1000000000D+01
Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.885718729256
0.2314000000D+01 0.1000000000D+01
Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.885718729256
0.6450000000D+00 0.1000000000D+01
Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -1.885718729256
0.1428000000D+01 0.1000000000D+01
Atom S2 Shell 11 S 11 bf 31 - 31 0.000000000000 0.000000000000 0.942859364628
0.3741000000D+06 0.5425113228D-04
0.5605000000D+05 0.4211790315D-03
0.1276000000D+05 0.2208660086D-02
0.3615000000D+04 0.9199598750D-02
0.1183000000D+04 0.3213735190D-01
0.4288000000D+03 0.9474510879D-01
0.1678000000D+03 0.2238325198D+00
0.6947000000D+02 0.3748153925D+00
0.2984000000D+02 0.3296923919D+00
0.1272000000D+02 0.8466651172D-01
0.5244000000D+01 -0.1203631365D-02
Atom S2 Shell 12 S 9 bf 32 - 32 0.000000000000 0.000000000000 0.942859364628
0.3615000000D+04 -0.6417861173D-05
0.1183000000D+04 -0.1906784738D-03
0.4288000000D+03 -0.1488973130D-02
0.1678000000D+03 -0.1015373592D-01
0.6947000000D+02 -0.4321086128D-01
0.2984000000D+02 -0.1051992395D+00
0.1272000000D+02 0.3204684289D-01
0.5244000000D+01 0.5225213045D+00
0.2219000000D+01 0.5465588535D+00
Atom S2 Shell 13 S 8 bf 33 - 33 0.000000000000 0.000000000000 0.942859364628
0.1183000000D+04 0.4301058736D-05
0.1678000000D+03 0.2119665796D-03
0.6947000000D+02 0.8527390273D-03
0.2984000000D+02 0.4419341710D-02
0.1272000000D+02 -0.1086181378D-02
0.5244000000D+01 -0.7362011711D-01
0.2219000000D+01 -0.3499851706D+00
0.3490000000D+00 0.1160022394D+01
Atom S2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 0.942859364628
0.7767000000D+00 0.1000000000D+01
Atom S2 Shell 15 S 1 bf 35 - 35 0.000000000000 0.000000000000 0.942859364628
0.1322000000D+00 0.1000000000D+01
Atom S2 Shell 16 P 6 bf 36 - 38 0.000000000000 0.000000000000 0.942859364628
0.5744000000D+03 0.2495012134D-02
0.1358000000D+03 0.1985550782D-01
0.4319000000D+02 0.9117959218D-01
0.1587000000D+02 0.2622309055D+00
0.6208000000D+01 0.4468316811D+00
0.2483000000D+01 0.3655010168D+00
Atom S2 Shell 17 P 6 bf 39 - 41 0.000000000000 0.000000000000 0.942859364628
0.1358000000D+03 -0.7091748681D-05
0.4319000000D+02 -0.1065836619D-02
0.1587000000D+02 -0.5910788532D-02
0.6208000000D+01 -0.2268816359D-01
0.2483000000D+01 -0.1079400613D-01
0.3229000000D+00 0.1005933734D+01
Atom S2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 0.942859364628
0.8688000000D+00 0.1000000000D+01
Atom S2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 0.942859364628
0.1098000000D+00 0.1000000000D+01
Atom S2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 0.942859364628
0.2690000000D+00 0.1000000000D+01
Atom S2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 0.942859364628
0.8190000000D+00 0.1000000000D+01
Atom S2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 0.942859364628
0.5570000000D+00 0.1000000000D+01
There are 34 symmetry adapted cartesian basis functions of A1 symmetry.
There are 6 symmetry adapted cartesian basis functions of A2 symmetry.
There are 17 symmetry adapted cartesian basis functions of B1 symmetry.
There are 17 symmetry adapted cartesian basis functions of B2 symmetry.
There are 28 symmetry adapted basis functions of A1 symmetry.
There are 6 symmetry adapted basis functions of A2 symmetry.
There are 15 symmetry adapted basis functions of B1 symmetry.
There are 15 symmetry adapted basis functions of B2 symmetry.
64 basis functions, 146 primitive gaussians, 74 cartesian basis functions
13 alpha electrons 11 beta electrons
nuclear repulsion energy 45.2524186187 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 Wed Mar 27 21:20:28 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 64 RedAO= T EigKep= 1.05D-02 NBF= 28 6 15 15
NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 28 6 15 15
Leave Link 302 at Wed Mar 27 21:20:29 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 21:20:29 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -471.982518991809
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
(DLTA) (DLTA) (SG) (PI) (PI) (PHI) (PHI) (DLTA)
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
(PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI)
(PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG)
The electronic state of the initial guess is 3-SG.
Leave Link 401 at Wed Mar 27 21:20:29 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4194712.
IVT= 36034 IEndB= 36034 NGot= 33554432 MDV= 32390381
LenX= 32390381 LenY= 32384464
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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -472.275080656187
DIIS: error= 7.08D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -472.275080656187 IErMin= 1 ErrMin= 7.08D-02
ErrMax= 7.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-01 BMatP= 2.94D-01
IDIUse=3 WtCom= 2.92D-01 WtEn= 7.08D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.293 Goal= None Shift= 0.000
GapD= 0.293 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=6.23D-03 MaxDP=1.03D-01 OVMax= 1.58D-01
Cycle 2 Pass 1 IDiag 1:
E= -472.303940851815 Delta-E= -0.028860195628 Rises=F Damp=T
DIIS: error= 3.17D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -472.303940851815 IErMin= 2 ErrMin= 3.17D-02
ErrMax= 3.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-02 BMatP= 2.94D-01
IDIUse=3 WtCom= 6.83D-01 WtEn= 3.17D-01
Coeff-Com: -0.174D-01 0.102D+01
Coeff-En: 0.285D+00 0.715D+00
Coeff: 0.786D-01 0.921D+00
Gap= 0.288 Goal= None Shift= 0.000
RMSDP=2.10D-03 MaxDP=3.51D-02 DE=-2.89D-02 OVMax= 1.31D-01
Cycle 3 Pass 1 IDiag 1:
E= -472.369191797262 Delta-E= -0.065250945447 Rises=F Damp=F
DIIS: error= 1.73D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -472.369191797262 IErMin= 3 ErrMin= 1.73D-02
ErrMax= 1.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-02 BMatP= 5.38D-02
IDIUse=3 WtCom= 8.27D-01 WtEn= 1.73D-01
Coeff-Com: -0.209D+00 0.389D+00 0.820D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.173D+00 0.321D+00 0.851D+00
Gap= 0.278 Goal= None Shift= 0.000
RMSDP=1.40D-03 MaxDP=2.81D-02 DE=-6.53D-02 OVMax= 4.60D-02
Cycle 4 Pass 1 IDiag 1:
E= -472.384052912823 Delta-E= -0.014861115561 Rises=F Damp=F
DIIS: error= 3.24D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -472.384052912823 IErMin= 4 ErrMin= 3.24D-03
ErrMax= 3.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-04 BMatP= 1.78D-02
IDIUse=3 WtCom= 9.68D-01 WtEn= 3.24D-02
Coeff-Com: 0.509D-01-0.960D-01-0.513D-01 0.110D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.493D-01-0.929D-01-0.496D-01 0.109D+01
Gap= 0.282 Goal= None Shift= 0.000
RMSDP=3.06D-04 MaxDP=7.38D-03 DE=-1.49D-02 OVMax= 7.62D-03
Cycle 5 Pass 1 IDiag 1:
E= -472.384476009979 Delta-E= -0.000423097156 Rises=F Damp=F
DIIS: error= 8.59D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -472.384476009979 IErMin= 5 ErrMin= 8.59D-04
ErrMax= 8.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 5.01D-04
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.59D-03
Coeff-Com: -0.115D-01 0.196D-01 0.584D-01 0.196D-01 0.914D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.114D-01 0.194D-01 0.579D-01 0.195D-01 0.915D+00
Gap= 0.281 Goal= None Shift= 0.000
RMSDP=1.23D-04 MaxDP=3.58D-03 DE=-4.23D-04 OVMax= 3.09D-03
Cycle 6 Pass 1 IDiag 1:
E= -472.384497468098 Delta-E= -0.000021458119 Rises=F Damp=F
DIIS: error= 5.50D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -472.384497468098 IErMin= 6 ErrMin= 5.50D-04
ErrMax= 5.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 2.02D-05
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.50D-03
Coeff-Com: -0.124D-01 0.231D-01 0.101D-01-0.113D+00 0.804D-01 0.101D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.123D-01 0.230D-01 0.100D-01-0.113D+00 0.800D-01 0.101D+01
Gap= 0.281 Goal= None Shift= 0.000
RMSDP=2.85D-05 MaxDP=6.10D-04 DE=-2.15D-05 OVMax= 1.13D-03
Cycle 7 Pass 1 IDiag 1:
E= -472.384506273566 Delta-E= -0.000008805469 Rises=F Damp=F
DIIS: error= 2.76D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -472.384506273566 IErMin= 7 ErrMin= 2.76D-04
ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-06 BMatP= 1.22D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03
Coeff-Com: -0.192D-02 0.457D-02-0.862D-02-0.339D-01 0.181D-02-0.106D+00
Coeff-Com: 0.114D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: -0.192D-02 0.456D-02-0.860D-02-0.338D-01 0.181D-02-0.105D+00
Coeff: 0.114D+01
Gap= 0.281 Goal= None Shift= 0.000
RMSDP=2.23D-05 MaxDP=5.09D-04 DE=-8.81D-06 OVMax= 9.50D-04
Cycle 8 Pass 1 IDiag 1:
E= -472.384509422656 Delta-E= -0.000003149089 Rises=F Damp=F
DIIS: error= 6.15D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -472.384509422656 IErMin= 8 ErrMin= 6.15D-05
ErrMax= 6.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 3.33D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.574D-03 0.106D-02 0.181D-02-0.201D-02 0.665D-02-0.264D-01
Coeff-Com: -0.200D+00 0.122D+01
Coeff: -0.574D-03 0.106D-02 0.181D-02-0.201D-02 0.665D-02-0.264D-01
Coeff: -0.200D+00 0.122D+01
Gap= 0.281 Goal= None Shift= 0.000
RMSDP=5.31D-06 MaxDP=1.30D-04 DE=-3.15D-06 OVMax= 2.12D-04
Cycle 9 Pass 1 IDiag 1:
E= -472.384509570686 Delta-E= -0.000000148031 Rises=F Damp=F
DIIS: error= 1.60D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -472.384509570686 IErMin= 9 ErrMin= 1.60D-05
ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 1.62D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.599D-04 0.847D-04 0.247D-03 0.610D-03 0.128D-02 0.139D-01
Coeff-Com: -0.847D-01-0.344D-01 0.110D+01
Coeff: -0.599D-04 0.847D-04 0.247D-03 0.610D-03 0.128D-02 0.139D-01
Coeff: -0.847D-01-0.344D-01 0.110D+01
Gap= 0.281 Goal= None Shift= 0.000
RMSDP=1.49D-06 MaxDP=3.26D-05 DE=-1.48D-07 OVMax= 6.24D-05
Cycle 10 Pass 1 IDiag 1:
E= -472.384509582096 Delta-E= -0.000000011409 Rises=F Damp=F
DIIS: error= 3.50D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -472.384509582096 IErMin=10 ErrMin= 3.50D-06
ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-10 BMatP= 1.34D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.145D-04 0.408D-04-0.192D-03-0.149D-03 0.141D-03-0.112D-02
Coeff-Com: 0.191D-01-0.270D-01-0.165D+00 0.117D+01
Coeff: -0.145D-04 0.408D-04-0.192D-03-0.149D-03 0.141D-03-0.112D-02
Coeff: 0.191D-01-0.270D-01-0.165D+00 0.117D+01
Gap= 0.281 Goal= None Shift= 0.000
RMSDP=2.73D-07 MaxDP=4.34D-06 DE=-1.14D-08 OVMax= 9.00D-06
Cycle 11 Pass 1 IDiag 1:
E= -472.384509582689 Delta-E= -0.000000000594 Rises=F Damp=F
DIIS: error= 1.91D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -472.384509582689 IErMin=11 ErrMin= 1.91D-06
ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 7.14D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.651D-05 0.134D-04-0.297D-04 0.391D-04 0.293D-03-0.620D-03
Coeff-Com: -0.266D-02 0.129D-01 0.222D-01-0.551D+00 0.152D+01
Coeff: -0.651D-05 0.134D-04-0.297D-04 0.391D-04 0.293D-03-0.620D-03
Coeff: -0.266D-02 0.129D-01 0.222D-01-0.551D+00 0.152D+01
Gap= 0.281 Goal= None Shift= 0.000
RMSDP=2.01D-07 MaxDP=2.78D-06 DE=-5.94D-10 OVMax= 6.07D-06
Cycle 12 Pass 1 IDiag 1:
E= -472.384509582940 Delta-E= -0.000000000250 Rises=F Damp=F
DIIS: error= 9.94D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -472.384509582940 IErMin=12 ErrMin= 9.94D-07
ErrMax= 9.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-11 BMatP= 2.21D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.504D-06 0.113D-05-0.122D-04 0.310D-04-0.615D-04 0.752D-03
Coeff-Com: -0.886D-03-0.112D-01 0.490D-01 0.215D+00-0.162D+01 0.237D+01
Coeff: -0.504D-06 0.113D-05-0.122D-04 0.310D-04-0.615D-04 0.752D-03
Coeff: -0.886D-03-0.112D-01 0.490D-01 0.215D+00-0.162D+01 0.237D+01
Gap= 0.281 Goal= None Shift= 0.000
RMSDP=2.14D-07 MaxDP=2.94D-06 DE=-2.50D-10 OVMax= 5.81D-06
Cycle 13 Pass 1 IDiag 1:
E= -472.384509583045 Delta-E= -0.000000000106 Rises=F Damp=F
DIIS: error= 1.29D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -472.384509583045 IErMin=13 ErrMin= 1.29D-07
ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-13 BMatP= 6.16D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.243D-06 0.562D-06-0.440D-06-0.751D-05 0.916D-05-0.840D-04
Coeff-Com: 0.436D-03 0.569D-03-0.732D-02-0.105D-01 0.203D+00-0.482D+00
Coeff-Com: 0.130D+01
Coeff: -0.243D-06 0.562D-06-0.440D-06-0.751D-05 0.916D-05-0.840D-04
Coeff: 0.436D-03 0.569D-03-0.732D-02-0.105D-01 0.203D+00-0.482D+00
Coeff: 0.130D+01
Gap= 0.281 Goal= None Shift= 0.000
RMSDP=3.26D-08 MaxDP=4.68D-07 DE=-1.06D-10 OVMax= 8.90D-07
Cycle 14 Pass 1 IDiag 1:
E= -472.384509583047 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 6.99D-09 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -472.384509583047 IErMin=14 ErrMin= 6.99D-09
ErrMax= 6.99D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-15 BMatP= 9.46D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.408D-07 0.764D-07 0.142D-06-0.413D-06 0.206D-05-0.306D-05
Coeff-Com: -0.473D-04 0.142D-03-0.426D-04-0.266D-02 0.107D-01 0.176D-02
Coeff-Com: -0.112D+00 0.110D+01
Coeff: -0.408D-07 0.764D-07 0.142D-06-0.413D-06 0.206D-05-0.306D-05
Coeff: -0.473D-04 0.142D-03-0.426D-04-0.266D-02 0.107D-01 0.176D-02
Coeff: -0.112D+00 0.110D+01
Gap= 0.281 Goal= None Shift= 0.000
RMSDP=7.19D-10 MaxDP=1.54D-08 DE=-2.05D-12 OVMax= 2.58D-08
SCF Done: E(ROHF) = -472.384509583 A.U. after 14 cycles
NFock= 14 Conv=0.72D-09 -V/T= 2.0005
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 4.721696889758D+02 PE=-1.214652142510D+03 EE= 2.248455253329D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Wed Mar 27 21:20:30 2019, MaxMem= 33554432 cpu: 0.7
(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>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.05D-05
Largest core mixing into a valence orbital is 5.49D-06
Largest valence mixing into a core orbital is 1.10D-05
Largest core mixing into a valence orbital is 5.85D-06
Range of M.O.s used for correlation: 2 64
NBasis= 64 NAE= 13 NBE= 11 NFC= 1 NFV= 0
NROrb= 63 NOA= 12 NOB= 10 NVA= 51 NVB= 53
Singles contribution to E2= -0.8385823716D-02
Leave Link 801 at Wed Mar 27 21:20:31 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= 12 LenV= 33233010
LASXX= 329523 LTotXX= 329523 LenRXX= 329523
LTotAB= 362178 MaxLAS= 2097900 LenRXY= 2097900
NonZer= 2227176 LenScr= 3932160 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 6359583
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 12.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 10.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 10 LenV= 33233010
LASXX= 283664 LTotXX= 283664 LenRXX= 1748250
LTotAB= 201792 MaxLAS= 1748250 LenRXY= 201792
NonZer= 1855980 LenScr= 3276800 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 5226842
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 10.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 10.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1669540142D-01 E2= -0.6122759600D-01
alpha-beta T2 = 0.9253042773D-01 E2= -0.3203301108D+00
beta-beta T2 = 0.2507669744D-01 E2= -0.6167586645D-01
ANorm= 0.1067898455D+01
E2 = -0.4516193970D+00 EUMP2 = -0.47283612898003D+03
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.47238450958D+03 E(PMP2)= -0.47283612898D+03
Leave Link 804 at Wed Mar 27 21:20:33 2019, MaxMem= 33554432 cpu: 2.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 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=4112034.
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= 2080 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= 352
NAB= 120 NAA= 66 NBB= 45.
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
MP4(R+Q)= 0.23579678D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 1.1635955D-01 conv= 1.00D-05.
RLE energy= -0.4409792410
E3= 0.83037114D-02 EROMP3= -0.47282782527D+03
E4(SDQ)= -0.10900015D-01 ROMP4(SDQ)= -0.47283872528D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.44070816 E(Corr)= -472.82521775
NORM(A)= 0.10632185D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 5.9163450D-01 conv= 1.00D-05.
RLE energy= -0.4385602703
DE(Corr)= -0.43222446 E(CORR)= -472.81673404 Delta= 8.48D-03
NORM(A)= 0.10620313D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 4.1002855D-01 conv= 1.00D-05.
RLE energy= -0.4447829883
DE(Corr)= -0.43743213 E(CORR)= -472.82194172 Delta=-5.21D-03
NORM(A)= 0.10652291D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 3.0363460D-01 conv= 1.00D-05.
RLE energy= -0.4508247700
DE(Corr)= -0.44062220 E(CORR)= -472.82513178 Delta=-3.19D-03
NORM(A)= 0.10741116D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 6.7487226D-02 conv= 1.00D-05.
RLE energy= -0.4506733921
DE(Corr)= -0.45185293 E(CORR)= -472.83636251 Delta=-1.12D-02
NORM(A)= 0.10744543D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 1.6803369D-02 conv= 1.00D-05.
RLE energy= -0.4505556805
DE(Corr)= -0.45074400 E(CORR)= -472.83525358 Delta= 1.11D-03
NORM(A)= 0.10748825D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 4.3133707D-03 conv= 1.00D-05.
RLE energy= -0.4504819593
DE(Corr)= -0.45048103 E(CORR)= -472.83499061 Delta= 2.63D-04
NORM(A)= 0.10749860D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 2.0274601D-03 conv= 1.00D-05.
RLE energy= -0.4505017453
DE(Corr)= -0.45051623 E(CORR)= -472.83502582 Delta=-3.52D-05
NORM(A)= 0.10749981D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 5.4369255D-04 conv= 1.00D-05.
RLE energy= -0.4504982007
DE(Corr)= -0.45049216 E(CORR)= -472.83500175 Delta= 2.41D-05
NORM(A)= 0.10749997D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 1.8887288D-04 conv= 1.00D-05.
RLE energy= -0.4504975238
DE(Corr)= -0.45049732 E(CORR)= -472.83500690 Delta=-5.15D-06
NORM(A)= 0.10749982D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 7.8508633D-05 conv= 1.00D-05.
RLE energy= -0.4504973031
DE(Corr)= -0.45049667 E(CORR)= -472.83500626 Delta= 6.43D-07
NORM(A)= 0.10749990D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 2.8747138D-05 conv= 1.00D-05.
RLE energy= -0.4504975381
DE(Corr)= -0.45049749 E(CORR)= -472.83500707 Delta=-8.14D-07
NORM(A)= 0.10749993D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 1.1643498D-05 conv= 1.00D-05.
RLE energy= -0.4504976222
DE(Corr)= -0.45049750 E(CORR)= -472.83500708 Delta=-1.25D-08
NORM(A)= 0.10749999D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 5.9359361D-06 conv= 1.00D-05.
RLE energy= -0.4504976815
DE(Corr)= -0.45049763 E(CORR)= -472.83500721 Delta=-1.28D-07
NORM(A)= 0.10750002D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 3.5558127D-06 conv= 1.00D-05.
RLE energy= -0.4504977190
DE(Corr)= -0.45049769 E(CORR)= -472.83500727 Delta=-5.98D-08
NORM(A)= 0.10750004D+01
CI/CC converged in 15 iterations to DelEn=-5.98D-08 Conv= 1.00D-07 ErrA1= 3.56D-06 Conv= 1.00D-05
Largest amplitude= 7.44D-02
Time for triples= 36.66 seconds.
T4(CCSD)= -0.21688108D-01
T5(CCSD)= 0.99486797D-03
CCSD(T)= -0.47285570051D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 21:24:37 2019, MaxMem= 33554432 cpu: 47.6
(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) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
(DLTA) (DLTA) (SG) (PHI) (PHI) (PI) (PI) (DLTA)
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
(PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI)
(PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG)
The electronic state is 3-SG.
Alpha occ. eigenvalues -- -92.07611 -20.62277 -9.07067 -6.75879 -6.75879
Alpha occ. eigenvalues -- -6.74670 -1.42333 -0.94761 -0.64332 -0.64332
Alpha occ. eigenvalues -- -0.62522 -0.41266 -0.41266
Alpha virt. eigenvalues -- 0.14595 0.38096 0.38096 0.41662 0.45336
Alpha virt. eigenvalues -- 0.45336 0.47057 0.58028 0.58028 0.66717
Alpha virt. eigenvalues -- 0.83525 0.83525 1.02492 1.39901 1.57390
Alpha virt. eigenvalues -- 1.57390 1.66250 1.66250 1.73822 1.73822
Alpha virt. eigenvalues -- 1.78510 1.84263 1.84263 1.89177 1.89177
Alpha virt. eigenvalues -- 2.08496 2.08496 2.15355 2.15355 2.17802
Alpha virt. eigenvalues -- 2.48891 2.66085 2.66085 2.76900 3.88362
Alpha virt. eigenvalues -- 4.18579 4.18579 5.37723 5.53533 5.53533
Alpha virt. eigenvalues -- 5.60132 5.60132 5.78743 5.78743 5.96860
Alpha virt. eigenvalues -- 6.71928 6.71928 7.09423 7.09423 7.38733
Alpha virt. eigenvalues -- 9.17473
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -92.07611 -20.62277 -9.07067 -6.75879 -6.75879
1 1 O 1S 0.00000 0.97707 -0.00019 0.00054 0.00000
2 2S -0.00001 -0.00849 0.00041 -0.00053 0.00000
3 3S 0.00000 0.04309 0.00007 -0.00040 0.00000
4 4S -0.00009 0.00253 0.00108 -0.00264 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00007
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00183 0.00025 -0.00066 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00025
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00003 -0.00157 0.00063 -0.00076 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00006
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00005 0.00041 0.00068 -0.00152 0.00000
14 8D 0 0.00000 0.00009 0.00004 -0.00007 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00004
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 -0.00001 -0.00046 0.00018 0.00001 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00017
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
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O O O O O
Eigenvalues -- -6.74670 -1.42333 -0.94761 -0.64332 -0.64332
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O O O V V
Eigenvalues -- -0.62522 -0.41266 -0.41266 0.14595 0.38096
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V V V V V
Eigenvalues -- 0.38096 0.41662 0.45336 0.45336 0.47057
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V V V V V
Eigenvalues -- 0.58028 0.58028 0.66717 0.83525 0.83525
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V V V V V
Eigenvalues -- 1.02492 1.39901 1.57390 1.57390 1.66250
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V V V V V
Eigenvalues -- 1.66250 1.73822 1.73822 1.78510 1.84263
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V V V V V
Eigenvalues -- 1.84263 1.89177 1.89177 2.08496 2.08496
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28 10F-2 0.00000 0.00000 0.00000 -0.01699 0.00000
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46 9PY 0.00000 0.00000 0.10818 0.00000 0.00000
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52 10D-2 0.00000 0.00000 0.00000 -0.24269 0.00000
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56 11D+2 0.00000 0.00000 0.00000 0.00000 0.16618
57 11D-2 0.00000 0.00000 0.00000 0.16618 0.00000
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62 12F-2 0.00000 0.00000 0.00000 0.84558 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.99971 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 2.15355 2.15355 2.17802 2.48891 2.66085
1 1 O 1S 0.00000 0.00000 0.01379 -0.02886 0.00000
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5 5PX 0.01115 0.00000 0.00000 0.00000 0.00000
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7 5PZ 0.00000 0.00000 -0.07453 0.25748 0.00000
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10 6PZ 0.00000 0.00000 -0.21948 0.65368 0.00000
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12 7PY 0.00000 -0.18230 0.00000 0.00000 0.79936
13 7PZ 0.00000 0.00000 0.91443 1.75767 0.00000
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35 5S 0.00000 0.00000 -0.67318 -2.21687 0.00000
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38 6PZ 0.00000 0.00000 0.45731 0.25262 0.00000
39 7PX -1.79557 0.00000 0.00000 0.00000 0.00000
40 7PY 0.00000 -1.79557 0.00000 0.00000 -0.95705
41 7PZ 0.00000 0.00000 1.74904 3.07010 0.00000
42 8PX 1.82363 0.00000 0.00000 0.00000 0.00000
43 8PY 0.00000 1.82363 0.00000 0.00000 0.60262
44 8PZ 0.00000 0.00000 -1.32726 -0.91392 0.00000
45 9PX 0.75069 0.00000 0.00000 0.00000 0.00000
46 9PY 0.00000 0.75069 0.00000 0.00000 -0.08281
47 9PZ 0.00000 0.00000 -0.23868 0.35031 0.00000
48 10D 0 0.00000 0.00000 -0.01945 -0.97282 0.00000
49 10D+1 -0.17403 0.00000 0.00000 0.00000 0.00000
50 10D-1 0.00000 -0.17403 0.00000 0.00000 0.82685
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 11D+1 0.04371 0.00000 0.00000 0.00000 0.00000
55 11D-1 0.00000 0.04371 0.00000 0.00000 -0.00204
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 2.66085 2.76900 3.88362 4.18579 4.18579
1 1 O 1S 0.00000 0.00676 0.02279 0.00000 0.00000
2 2S 0.00000 0.65270 0.01262 0.00000 0.00000
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5 5PX 0.15920 0.00000 0.00000 -1.23056 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 -1.23056
7 5PZ 0.00000 -0.05435 -0.64493 0.00000 0.00000
8 6PX 0.01830 0.00000 0.00000 1.51314 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 1.51314
10 6PZ 0.00000 0.76493 0.37497 0.00000 0.00000
11 7PX 0.79936 0.00000 0.00000 -0.56926 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.56926
13 7PZ 0.00000 -0.21589 -1.02730 0.00000 0.00000
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 2S 0.00000 0.35868 2.22440 0.00000 0.00000
33 3S 0.00000 0.80710 3.30156 0.00000 0.00000
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36 6PX -0.17248 0.00000 0.00000 -0.03300 0.00000
37 6PY 0.00000 0.00000 0.00000 0.00000 -0.03300
38 6PZ 0.00000 0.42809 -0.12992 0.00000 0.00000
39 7PX -0.95705 0.00000 0.00000 -0.22466 0.00000
40 7PY 0.00000 0.00000 0.00000 0.00000 -0.22466
41 7PZ 0.00000 1.56259 -1.16992 0.00000 0.00000
42 8PX 0.60262 0.00000 0.00000 0.13760 0.00000
43 8PY 0.00000 0.00000 0.00000 0.00000 0.13760
44 8PZ 0.00000 -1.44108 0.44426 0.00000 0.00000
45 9PX -0.08281 0.00000 0.00000 0.16498 0.00000
46 9PY 0.00000 0.00000 0.00000 0.00000 0.16498
47 9PZ 0.00000 0.14389 -0.09599 0.00000 0.00000
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49 10D+1 0.82685 0.00000 0.00000 0.08159 0.00000
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.08159
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 11D+1 -0.00204 0.00000 0.00000 0.05684 0.00000
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.05684
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 5.37723 5.53533 5.53533 5.60132 5.60132
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6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.99143 0.00000 0.00000 0.00000 0.00000
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9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 2.23493 0.00000 0.00000 0.00000 0.00000
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12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 1.00759
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32 2S -1.58983 0.00000 0.00000 0.00000 0.00000
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41 7PZ 3.10104 0.00000 0.00000 0.00000 0.00000
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63 12F+3 0.00000 -0.03473 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 5.78743 5.78743 5.96860 6.71928 6.71928
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63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64
V V V V
Eigenvalues -- 7.09423 7.09423 7.38733 9.17473
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2 2S 0.00000 0.00000 -0.00522 3.70315
3 3S 0.00000 0.00000 -0.33667 -2.53591
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16 8D-1 1.18019 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000
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32 2S 0.00000 0.00000 -0.61970 -0.27451
33 3S 0.00000 0.00000 -1.62560 -0.50942
34 4S 0.00000 0.00000 0.79853 0.46998
35 5S 0.00000 0.00000 -0.74049 1.10220
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40 7PY 0.34532 0.00000 0.00000 0.00000
41 7PZ 0.00000 0.00000 1.62996 0.11540
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64 12F-3 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.00157
2 2S -0.12476 0.28934
3 3S 0.00960 0.08043 0.02453
4 4S -0.07518 0.19368 0.05519 0.13927
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11 7PX 0.14581
12 7PY 0.00000 0.14581
13 7PZ 0.00000 0.00000 0.06368
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16 8D-1 0.00005
17 8D+2 0.00000 0.00000
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Beta Density Matrix:
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1 1 O 1S 1.00157
2 2S -0.12476 0.28934
3 3S 0.00960 0.08043 0.02453
4 4S -0.07518 0.19368 0.05519 0.13927
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11 7PX 0.07005
12 7PY 0.00000 0.07005
13 7PZ 0.00000 0.00000 0.06368
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52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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34 4S 0.00000 0.00000 0.00000 0.00018 0.00000
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33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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50 10D-1 -0.00028 0.00000 0.00000 0.00000 0.00000
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55 11D-1 -0.00026 0.00000 0.00000 0.00000 0.00000
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31 32 33 34 35
31 2 S 1S 1.08145
32 2S -0.29374 1.06293
33 3S 0.05100 -0.19001 0.37423
34 4S -0.01299 0.04273 0.05140 0.01198
35 5S 0.02811 -0.10757 0.21992 0.03106 0.18198
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36 37 38 39 40
36 6PX 0.96192
37 6PY 0.00000 0.96192
38 6PZ 0.00000 0.00000 0.98112
39 7PX -0.04432 0.00000 0.00000 0.08359
40 7PY 0.00000 -0.04432 0.00000 0.00000 0.08359
41 7PZ 0.00000 0.00000 -0.07638 0.00000 0.00000
42 8PX 0.04335 0.00000 0.00000 0.03420 0.00000
43 8PY 0.00000 0.04335 0.00000 0.00000 0.03420
44 8PZ 0.00000 0.00000 0.02576 0.00000 0.00000
45 9PX -0.01640 0.00000 0.00000 0.03858 0.00000
46 9PY 0.00000 -0.01640 0.00000 0.00000 0.03858
47 9PZ 0.00000 0.00000 -0.01378 0.00000 0.00000
48 10D 0 0.00000 0.00000 0.00738 0.00000 0.00000
49 10D+1 0.00687 0.00000 0.00000 -0.01367 0.00000
50 10D-1 0.00000 0.00687 0.00000 0.00000 -0.01367
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.01225 0.00000 0.00000
54 11D+1 0.00546 0.00000 0.00000 -0.01280 0.00000
55 11D-1 0.00000 0.00546 0.00000 0.00000 -0.01280
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 7PZ 0.12886
42 8PX 0.00000 0.01802
43 8PY 0.00000 0.00000 0.01802
44 8PZ 0.06323 0.00000 0.00000 0.03553
45 9PX 0.00000 0.01605 0.00000 0.00000 0.01782
46 9PY 0.00000 0.00000 0.01605 0.00000 0.00000
47 9PZ 0.02790 0.00000 0.00000 0.01340 0.00000
48 10D 0 -0.01098 0.00000 0.00000 -0.00535 0.00000
49 10D+1 0.00000 -0.00562 0.00000 0.00000 -0.00631
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53 11D 0 -0.02344 0.00000 0.00000 -0.01191 0.00000
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63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 9PY 0.01782
47 9PZ 0.00000 0.00706
48 10D 0 0.00000 -0.00230 0.00125
49 10D+1 0.00000 0.00000 0.00000 0.00224
50 10D-1 -0.00631 0.00000 0.00000 0.00000 0.00224
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 -0.00443 0.00228 0.00000 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00209 0.00000
55 11D-1 -0.00591 0.00000 0.00000 0.00000 0.00209
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00079 -0.00057 0.00000 0.00000
59 12F+1 0.00000 0.00000 0.00000 -0.00101 0.00000
60 12F-1 0.00284 0.00000 0.00000 0.00000 -0.00101
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 10D+2 0.00000
52 10D-2 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00487
54 11D+1 0.00000 0.00000 0.00000 0.00196
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00196
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 11D+2 0.00000
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58 12F 0 0.00000 0.00000 0.00031
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61 62 63 64
61 12F+2 0.00000
62 12F-2 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.00313
2 2S -0.02560 0.57868
3 3S 0.01017 0.12137 0.04906
4 4S -0.02223 0.32129 0.05777 0.27855
5 5PX 0.00000 0.00000 0.00000 0.00000 0.20672
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 0.15953
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 0.04272
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
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 S 1S 0.00000 0.00000 0.00000 -0.00010 0.00000
32 2S 0.00000 0.00000 0.00000 0.00252 0.00000
33 3S 0.00020 -0.00552 -0.00106 -0.03327 0.00000
34 4S 0.00000 -0.00048 -0.00004 -0.00292 0.00000
35 5S 0.00023 -0.00538 -0.00066 -0.01223 0.00000
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PZ 0.00000 -0.00046 0.00000 -0.00009 0.00000
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00159
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PZ -0.00113 0.02158 0.00228 0.00174 0.00000
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00010
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 8PZ -0.00004 0.00342 0.00017 -0.00005 0.00000
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00010
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
47 9PZ -0.00035 0.00471 0.00055 0.00264 0.00000
48 10D 0 -0.00083 0.01134 0.00206 0.00522 0.00000
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00424
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 -0.00011 0.00448 0.00047 0.00113 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00066
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 -0.00023 0.00312 0.00067 0.00061 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00157
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.20672
7 5PZ 0.00000 0.17322
8 6PX 0.00000 0.00000 0.34189
9 6PY 0.15953 0.00000 0.00000 0.34189
10 6PZ 0.00000 0.13296 0.00000 0.00000 0.28361
11 7PX 0.00000 0.00000 0.17454 0.00000 0.00000
12 7PY 0.04272 0.00000 0.00000 0.17454 0.00000
13 7PZ 0.00000 0.02991 0.00000 0.00000 0.12151
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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00003
32 2S 0.00000 -0.00001 0.00000 0.00000 -0.00118
33 3S 0.00000 0.00457 0.00000 0.00000 0.02516
34 4S 0.00000 0.00015 0.00000 0.00000 0.00174
35 5S 0.00000 -0.00370 0.00000 0.00000 -0.01968
36 6PX 0.00000 0.00000 -0.00015 0.00000 0.00000
37 6PY 0.00000 0.00000 0.00000 -0.00015 0.00000
38 6PZ 0.00000 -0.00004 0.00000 0.00000 -0.00368
39 7PX 0.00000 0.00000 0.00994 0.00000 0.00000
40 7PY 0.00159 0.00000 0.00000 0.00994 0.00000
41 7PZ 0.00000 0.01944 0.00000 0.00000 0.07946
42 8PX 0.00000 0.00000 0.00143 0.00000 0.00000
43 8PY 0.00010 0.00000 0.00000 0.00143 0.00000
44 8PZ 0.00000 0.00334 0.00000 0.00000 0.02601
45 9PX 0.00000 0.00000 0.00126 0.00000 0.00000
46 9PY 0.00010 0.00000 0.00000 0.00126 0.00000
47 9PZ 0.00000 0.00083 0.00000 0.00000 0.00346
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34 4S 0.00000 0.00000 0.00000 0.00002 0.00000
35 5S 0.00000 0.00000 0.00000 -0.00001 0.00000
36 6PX 0.00000 0.00000 0.00000 0.00000 -0.00001
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63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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26 10F-1 0.00007
27 10F+2 0.00000 0.00000
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33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5S 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PY -0.00001 0.00000 0.00000 0.00000 0.00000
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PY 0.00021 0.00000 0.00000 0.00000 0.00000
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 8PY 0.00007 0.00000 0.00000 0.00000 0.00000
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
46 9PY 0.00002 0.00000 0.00000 0.00000 0.00000
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
50 10D-1 0.00003 0.00000 0.00000 0.00000 0.00000
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52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 11D-1 0.00007 0.00000 0.00000 0.00000 0.00000
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63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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31 32 33 34 35
31 2 S 1S 2.16291
32 2S -0.15753 2.12586
33 3S -0.00399 -0.05542 0.74846
34 4S -0.00349 0.06172 0.07247 0.02396
35 5S 0.00206 -0.05541 0.37674 0.03678 0.36396
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61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 6PX 1.96980
37 6PY 0.00000 1.96980
38 6PZ 0.00000 0.00000 1.96224
39 7PX -0.03040 0.00000 0.00000 0.44276
40 7PY 0.00000 -0.03040 0.00000 0.00000 0.44276
41 7PZ 0.00000 0.00000 -0.02309 0.00000 0.00000
42 8PX 0.01981 0.00000 0.00000 0.12798 0.00000
43 8PY 0.00000 0.01981 0.00000 0.00000 0.12798
44 8PZ 0.00000 0.00000 0.02355 0.00000 0.00000
45 9PX -0.00594 0.00000 0.00000 0.18052 0.00000
46 9PY 0.00000 -0.00594 0.00000 0.00000 0.18052
47 9PZ 0.00000 0.00000 -0.00156 0.00000 0.00000
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 7PZ 0.25772
42 8PX 0.00000 0.07699
43 8PY 0.00000 0.00000 0.07699
44 8PZ 0.09268 0.00000 0.00000 0.07106
45 9PX 0.00000 0.03182 0.00000 0.00000 0.14997
46 9PY 0.00000 0.00000 0.03182 0.00000 0.00000
47 9PZ 0.03955 0.00000 0.00000 0.00848 0.00000
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62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 9PY 0.14997
47 9PZ 0.00000 0.01411
48 10D 0 0.00000 0.00000 0.00251
49 10D+1 0.00000 0.00000 0.00000 0.01024
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.01024
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00272 0.00000 0.00000
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55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00465
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 10D+2 0.00000
52 10D-2 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00974
54 11D+1 0.00000 0.00000 0.00000 0.00617
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00617
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 11D+2 0.00000
57 11D-2 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00062
59 12F+1 0.00000 0.00000 0.00000 0.00122
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00122
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64
61 12F+2 0.00000
62 12F-2 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.96322 0.98161 0.98161 0.00000
2 2S 1.03255 0.51628 0.51628 0.00000
3 3S 0.24281 0.12141 0.12141 0.00000
4 4S 0.60058 0.30029 0.30029 0.00000
5 5PX 0.41723 0.25312 0.16411 0.08901
6 5PY 0.41723 0.25312 0.16411 0.08901
7 5PZ 0.36591 0.18295 0.18295 0.00000
8 6PX 0.71778 0.42235 0.29543 0.12692
9 6PY 0.71778 0.42235 0.29543 0.12692
10 6PZ 0.66662 0.33331 0.33331 0.00000
11 7PX 0.45748 0.25288 0.20461 0.04827
12 7PY 0.45748 0.25288 0.20461 0.04827
13 7PZ 0.32081 0.16041 0.16041 0.00000
14 8D 0 0.00162 0.00081 0.00081 0.00000
15 8D+1 0.00068 0.00034 0.00034 0.00001
16 8D-1 0.00068 0.00034 0.00034 0.00001
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 0.01323 0.00661 0.00661 0.00000
20 9D+1 0.00963 0.00442 0.00522 -0.00080
21 9D-1 0.00963 0.00442 0.00522 -0.00080
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00075 0.00037 0.00037 0.00000
25 10F+1 0.00052 0.00026 0.00026 0.00000
26 10F-1 0.00052 0.00026 0.00026 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000
31 2 S 1S 1.99997 0.99999 0.99999 0.00000
32 2S 1.91902 0.95951 0.95951 0.00000
33 3S 1.14679 0.57340 0.57340 0.00000
34 4S 0.19177 0.09588 0.09588 0.00000
35 5S 0.63495 0.31748 0.31748 0.00000
36 6PX 1.95267 0.97968 0.97299 0.00669
37 6PY 1.95267 0.97968 0.97299 0.00669
38 6PZ 1.95167 0.97584 0.97584 0.00000
39 7PX 0.73919 0.56414 0.17505 0.38909
40 7PY 0.73919 0.56414 0.17505 0.38909
41 7PZ 0.54966 0.27483 0.27483 0.00000
42 8PX 0.26012 0.18505 0.07507 0.10998
43 8PY 0.26012 0.18505 0.07507 0.10998
44 8PZ 0.25192 0.12596 0.12596 0.00000
45 9PX 0.34769 0.27025 0.07744 0.19281
46 9PY 0.34769 0.27025 0.07744 0.19281
47 9PZ 0.07451 0.03726 0.03726 0.00000
48 10D 0 0.02735 0.01368 0.01368 0.00000
49 10D+1 0.06139 0.04410 0.01729 0.02681
50 10D-1 0.06139 0.04410 0.01729 0.02681
51 10D+2 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.03623 0.01811 0.01811 0.00000
54 11D+1 0.02331 0.01575 0.00756 0.00819
55 11D-1 0.02331 0.01575 0.00756 0.00819
56 11D+2 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00806 0.00403 0.00403 0.00000
59 12F+1 0.01231 0.00767 0.00464 0.00302
60 12F-1 0.01231 0.00767 0.00464 0.00302
61 12F+2 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 O 8.033154 0.381577
2 S 0.381577 15.203691
Atomic-Atomic Spin Densities.
1 2
1 O 0.770098 -0.243281
2 S -0.243281 1.716464
Mulliken charges and spin densities:
1 2
1 O -0.414732 0.526817
2 S 0.414732 1.473183
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O -0.414732 0.526817
2 S 0.414732 1.473183
Electronic spatial extent (au): <R**2>= 82.3863
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 2.2966 Tot= 2.2966
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -17.3853 YY= -17.3853 ZZ= -18.6475
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.4207 YY= 0.4207 ZZ= -0.8414
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4102 XYY= 0.0000
XXY= 0.0000 XXZ= -0.7676 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.7676 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -18.7809 YYYY= -18.7809 ZZZZ= -67.5118 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -6.2603 XXZZ= -14.8596 YYZZ= -14.8596
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.525241861867D+01 E-N=-1.214652142529D+03 KE= 4.721696889758D+02
Symmetry A1 KE= 3.893718731156D+02
Symmetry A2 KE= 6.280151296534D-51
Symmetry B1 KE= 4.139890793012D+01
Symmetry B2 KE= 4.139890793012D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -92.076108 121.181701
2 O -20.622766 29.206122
3 O -9.070669 18.721627
4 O -6.758790 17.586092
5 O -6.758790 17.599175
6 O -6.746700 17.599175
7 O -1.423332 2.791692
8 O -0.947608 2.783693
9 O -0.643320 2.415011
10 O -0.643320 1.992799
11 O -0.625225 1.992799
12 O -0.412664 2.214959
13 O -0.412664 2.214959
14 V 0.145949 1.239661
15 V 0.380960 1.131749
16 V 0.380960 1.131749
17 V 0.416622 1.612506
18 V 0.453364 2.014344
19 V 0.453364 1.060348
20 V 0.470572 1.060348
21 V 0.580275 1.504225
22 V 0.580275 1.504225
23 V 0.667171 1.728281
24 V 0.835250 1.712352
25 V 0.835250 1.712352
26 V 1.024922 2.794453
27 V 1.399010 2.813412
28 V 1.573903 2.215632
29 V 1.573903 2.215632
30 V 1.662498 2.738205
31 V 1.662498 2.738205
32 V 1.738222 3.241311
33 V 1.738222 3.241311
34 V 1.785100 3.425101
35 V 1.842629 2.506155
36 V 1.842629 2.506155
37 V 1.891774 3.170357
38 V 1.891774 3.170357
39 V 2.084958 2.726627
40 V 2.084958 2.726627
41 V 2.153554 7.310163
42 V 2.153554 7.310163
43 V 2.178025 5.371331
44 V 2.488909 5.222282
45 V 2.660853 3.707557
46 V 2.660853 3.707557
47 V 2.769000 5.690311
48 V 3.883621 11.093620
49 V 4.185793 9.433931
50 V 4.185793 9.433931
51 V 5.377232 10.352816
52 V 5.535326 6.430649
53 V 5.535326 6.430649
54 V 5.601315 6.556552
55 V 5.601315 6.556552
56 V 5.787430 7.007367
57 V 5.787430 7.007367
58 V 5.968596 8.365040
59 V 6.719280 9.327758
60 V 6.719280 9.327758
61 V 7.094227 9.580109
62 V 7.094227 9.580109
63 V 7.387326 10.244059
64 V 9.174725 27.682549
Total kinetic energy from orbitals= 4.765996073733D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 O(17) 0.00000 0.00000 0.00000 0.00000
2 S(33) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.581075 0.581075 -1.162150
2 Atom 1.431571 1.431571 -2.863142
--------------------------------------------------------
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 -1.1621 84.092 30.006 28.050 0.0000 0.0000 1.0000
1 O(17) Bbb 0.5811 -42.046 -15.003 -14.025 1.0000 0.0000 0.0000
Bcc 0.5811 -42.046 -15.003 -14.025 0.0000 1.0000 0.0000
Baa -2.8631 -117.386 -41.886 -39.156 0.0000 0.0000 1.0000
2 S(33) Bbb 1.4316 58.693 20.943 19.578 1.0000 0.0000 0.0000
Bcc 1.4316 58.693 20.943 19.578 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 21:24:37 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\O1S1(3)\LOOS\27-Mar-2019
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\
\0,3\O\S,1,1.49681906\\Version=ES64L-G09RevD.01\State=3-SG\HF=-472.384
5096\MP2=-472.836129\MP3=-472.8278253\PUHF=-472.3845096\PMP2-0=-472.83
6129\MP4SDQ=-472.8387253\CCSD=-472.8350073\CCSD(T)=-472.8557005\RMSD=7
.190e-10\PG=C*V [C*(O1S1)]\\@
BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL
YOU GET THERE -- JOSH BILLINGS
Job cpu time: 0 days 0 hours 0 minutes 51.8 seconds.
File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 21:24:37 2019.
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