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srDFT_G2/G09/Large_core/Atoms/avtz/S.out
Pierre-Francois Loos ca128a0e6d data
2019-04-04 11:10:45 +02:00

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Entering Gaussian System, Link 0=g09
Input=S.inp
Output=S.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42961/Gau-10261.inp" -scrdir="/mnt/beegfs/tmpdir/42961/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10262.
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
3-Apr-2019
******************************************
-----------------------------------------
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Apr 3 23:44:04 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
S
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= 32
AtmWgt= 31.9720718
NucSpn= 0
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 0.0000000
AtZNuc= 16.0000000
Leave Link 101 at Wed Apr 3 23:44:05 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 16 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry S(3)
Framework group OH[O(S)]
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 16 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Wed Apr 3 23:44:05 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 13 primitive shells out of 64 were deleted.
AO basis set (Overlap normalization):
Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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 S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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 S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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 S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.7767000000D+00 0.1000000000D+01
Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.1322000000D+00 0.1000000000D+01
Atom S1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
0.4970000000D-01 0.1000000000D+01
Atom S1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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 S1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
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 S1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
0.8688000000D+00 0.1000000000D+01
Atom S1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
0.1098000000D+00 0.1000000000D+01
Atom S1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
0.3510000000D-01 0.1000000000D+01
Atom S1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
0.2690000000D+00 0.1000000000D+01
Atom S1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
0.8190000000D+00 0.1000000000D+01
Atom S1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
0.1010000000D+00 0.1000000000D+01
Atom S1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000
0.5570000000D+00 0.1000000000D+01
Atom S1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000
0.2180000000D+00 0.1000000000D+01
There are 15 symmetry adapted cartesian basis functions of AG symmetry.
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 11 symmetry adapted cartesian basis functions of B1U symmetry.
There are 11 symmetry adapted cartesian basis functions of B2U symmetry.
There are 11 symmetry adapted cartesian basis functions of B3U symmetry.
There are 12 symmetry adapted basis functions of AG symmetry.
There are 3 symmetry adapted basis functions of B1G symmetry.
There are 3 symmetry adapted basis functions of B2G symmetry.
There are 3 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 9 symmetry adapted basis functions of B1U symmetry.
There are 9 symmetry adapted basis functions of B2U symmetry.
There are 9 symmetry adapted basis functions of B3U symmetry.
50 basis functions, 114 primitive gaussians, 59 cartesian basis functions
9 alpha electrons 7 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 Apr 3 23:44:05 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= 50 RedAO= T EigKep= 4.50D-02 NBF= 12 3 3 3 2 9 9 9
NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9
Leave Link 302 at Wed Apr 3 23:44:05 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Apr 3 23:44:05 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 3.51D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -397.009015515522
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) (T2G) (T2G) (T2G) (EG)
(EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
(EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U)
(T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U)
(T1U) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U)
(A1G)
Leave Link 401 at Wed Apr 3 23:44:06 2019, MaxMem= 33554432 cpu: 0.3
(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=2827471.
IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248
LenX= 33302248 LenY= 33298326
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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
E= -397.486667052887
DIIS: error= 7.14D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -397.486667052887 IErMin= 1 ErrMin= 7.14D-02
ErrMax= 7.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-02 BMatP= 9.05D-02
IDIUse=3 WtCom= 2.86D-01 WtEn= 7.14D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.259 Goal= None Shift= 0.000
GapD= 0.259 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.19D-03 MaxDP=6.60D-02 OVMax= 7.58D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.494485897402 Delta-E= -0.007818844516 Rises=F Damp=T
DIIS: error= 3.49D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -397.494485897402 IErMin= 2 ErrMin= 3.49D-02
ErrMax= 3.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-02 BMatP= 9.05D-02
IDIUse=3 WtCom= 6.51D-01 WtEn= 3.49D-01
Coeff-Com: -0.839D+00 0.184D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.546D+00 0.155D+01
Gap= 0.235 Goal= None Shift= 0.000
RMSDP=2.53D-03 MaxDP=5.33D-02 DE=-7.82D-03 OVMax= 1.04D-01
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.498635619818 Delta-E= -0.004149722416 Rises=F Damp=F
DIIS: error= 1.15D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -397.498635619818 IErMin= 3 ErrMin= 1.15D-02
ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-03 BMatP= 2.10D-02
IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01
Coeff-Com: -0.451D+00 0.920D+00 0.531D+00
Coeff-En: 0.000D+00 0.170D+00 0.830D+00
Coeff: -0.399D+00 0.833D+00 0.566D+00
Gap= 0.247 Goal= None Shift= 0.000
RMSDP=1.79D-03 MaxDP=4.42D-02 DE=-4.15D-03 OVMax= 6.38D-02
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.503740253296 Delta-E= -0.005104633478 Rises=F Damp=F
DIIS: error= 2.48D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -397.503740253296 IErMin= 4 ErrMin= 2.48D-03
ErrMax= 2.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 2.43D-03
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.48D-02
Coeff-Com: -0.158D+00 0.318D+00 0.365D-01 0.803D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.154D+00 0.310D+00 0.356D-01 0.808D+00
Gap= 0.245 Goal= None Shift= 0.000
RMSDP=2.42D-04 MaxDP=8.02D-03 DE=-5.10D-03 OVMax= 8.32D-03
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.503939544270 Delta-E= -0.000199290974 Rises=F Damp=F
DIIS: error= 1.24D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -397.503939544270 IErMin= 5 ErrMin= 1.24D-03
ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 1.29D-04
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02
Coeff-Com: -0.315D-01 0.624D-01-0.209D-01-0.446D+00 0.144D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.312D-01 0.616D-01-0.206D-01-0.441D+00 0.143D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.76D-04 MaxDP=3.87D-03 DE=-1.99D-04 OVMax= 7.00D-03
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.504002441767 Delta-E= -0.000062897497 Rises=F Damp=F
DIIS: error= 2.39D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -397.504002441767 IErMin= 6 ErrMin= 2.39D-04
ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 2.88D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03
Coeff-Com: -0.807D-02 0.170D-01 0.145D-01-0.147D-01-0.260D+00 0.125D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.805D-02 0.169D-01 0.145D-01-0.146D-01-0.259D+00 0.125D+01
Gap= 0.245 Goal= None Shift= 0.000
RMSDP=3.08D-05 MaxDP=8.83D-04 DE=-6.29D-05 OVMax= 1.10D-03
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.504004741701 Delta-E= -0.000002299935 Rises=F Damp=F
DIIS: error= 7.61D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -397.504004741701 IErMin= 7 ErrMin= 7.61D-05
ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.17D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.159D-02-0.301D-02-0.394D-02-0.131D-02-0.460D-01 0.446D-01
Coeff-Com: 0.101D+01
Coeff: 0.159D-02-0.301D-02-0.394D-02-0.131D-02-0.460D-01 0.446D-01
Coeff: 0.101D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.65D-05 MaxDP=4.01D-04 DE=-2.30D-06 OVMax= 6.40D-04
Cycle 8 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.504004984763 Delta-E= -0.000000243062 Rises=F Damp=F
DIIS: error= 1.34D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -397.504004984763 IErMin= 8 ErrMin= 1.34D-05
ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-09 BMatP= 1.03D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.821D-04 0.728D-04 0.315D-03 0.260D-02 0.219D-01-0.923D-01
Coeff-Com: -0.442D-02 0.107D+01
Coeff: -0.821D-04 0.728D-04 0.315D-03 0.260D-02 0.219D-01-0.923D-01
Coeff: -0.442D-02 0.107D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=2.84D-06 MaxDP=6.80D-05 DE=-2.43D-07 OVMax= 1.02D-04
Cycle 9 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.504004993150 Delta-E= -0.000000008387 Rises=F Damp=F
DIIS: error= 6.12D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -397.504004993150 IErMin= 9 ErrMin= 6.12D-07
ErrMax= 6.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-12 BMatP= 3.69D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.566D-05 0.160D-04 0.258D-04-0.650D-04-0.116D-02 0.561D-02
Coeff-Com: -0.195D-01-0.659D-01 0.108D+01
Coeff: -0.566D-05 0.160D-04 0.258D-04-0.650D-04-0.116D-02 0.561D-02
Coeff: -0.195D-01-0.659D-01 0.108D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.23D-07 MaxDP=2.64D-06 DE=-8.39D-09 OVMax= 4.12D-06
Cycle 10 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.504004993173 Delta-E= -0.000000000023 Rises=F Damp=F
DIIS: error= 7.38D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -397.504004993173 IErMin=10 ErrMin= 7.38D-08
ErrMax= 7.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-13 BMatP= 7.90D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.620D-06 0.669D-06-0.526D-05-0.245D-05 0.169D-03-0.863D-03
Coeff-Com: 0.328D-02 0.103D-01-0.216D+00 0.120D+01
Coeff: -0.620D-06 0.669D-06-0.526D-05-0.245D-05 0.169D-03-0.863D-03
Coeff: 0.328D-02 0.103D-01-0.216D+00 0.120D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.41D-08 MaxDP=2.92D-07 DE=-2.30D-11 OVMax= 5.07D-07
Cycle 11 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.504004993173 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 3.54D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -397.504004993173 IErMin=11 ErrMin= 3.54D-09
ErrMax= 3.54D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-16 BMatP= 1.02D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.760D-08 0.448D-07 0.359D-06-0.133D-05-0.131D-04 0.840D-04
Coeff-Com: -0.330D-03-0.125D-02 0.250D-01-0.181D+00 0.116D+01
Coeff: 0.760D-08 0.448D-07 0.359D-06-0.133D-05-0.131D-04 0.840D-04
Coeff: -0.330D-03-0.125D-02 0.250D-01-0.181D+00 0.116D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=7.37D-10 MaxDP=1.32D-08 DE=-1.14D-13 OVMax= 1.60D-08
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -397.504004993 A.U. after 11 cycles
NFock= 11 Conv=0.74D-09 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 3.974912324562D+02 PE=-9.468598999716D+02 EE= 1.518646625221D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Wed Apr 3 23:44:07 2019, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 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= 3.51D-02 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 4.76D-04
Largest core mixing into a valence orbital is 1.79D-04
Largest valence mixing into a core orbital is 5.35D-04
Largest core mixing into a valence orbital is 2.39D-04
Range of M.O.s used for correlation: 6 50
NBasis= 50 NAE= 9 NBE= 7 NFC= 5 NFV= 0
NROrb= 45 NOA= 4 NOB= 2 NVA= 41 NVB= 43
Singles contribution to E2= -0.3646122022D-02
Leave Link 801 at Wed Apr 3 23:44:08 2019, MaxMem= 33554432 cpu: 0.8
(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= 33271230
LASXX= 21445 LTotXX= 21445 LenRXX= 21445
LTotAB= 23654 MaxLAS= 318600 LenRXY= 318600
NonZer= 345600 LenScr= 917504 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1257549
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= 2 LenV= 33271230
LASXX= 11107 LTotXX= 11107 LenRXX= 159300
LTotAB= 10107 MaxLAS= 159300 LenRXY= 10107
NonZer= 172800 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 890303
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 2.
(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 = 0.1059243563D-01 E2= -0.2429027175D-01
alpha-beta T2 = 0.3925468976D-01 E2= -0.9422297886D-01
beta-beta T2 = 0.1619636143D-02 E2= -0.3508839515D-02
ANorm= 0.1026651815D+01
E2 = -0.1256682121D+00 EUMP2 = -0.39762967320532D+03
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.39750400499D+03 E(PMP2)= -0.39762967321D+03
Leave Link 804 at Wed Apr 3 23:44:10 2019, MaxMem= 33554432 cpu: 2.0
(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=2763196.
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= 1275 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= 24
NAB= 8 NAA= 6 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
MP4(R+Q)= 0.23573481D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.7069598D-02 conv= 1.00D-05.
RLE energy= -0.1222443303
E3= -0.20113824D-01 EROMP3= -0.39764978703D+03
E4(SDQ)= -0.14888176D-02 ROMP4(SDQ)= -0.39765127585D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.12214558 E(Corr)= -397.62615057
NORM(A)= 0.10250059D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.5210237D-01 conv= 1.00D-05.
RLE energy= -0.1275153300
DE(Corr)= -0.14181522 E(CORR)= -397.64582022 Delta=-1.97D-02
NORM(A)= 0.10273210D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.2078944D-01 conv= 1.00D-05.
RLE energy= -0.1399562337
DE(Corr)= -0.14282399 E(CORR)= -397.64682898 Delta=-1.01D-03
NORM(A)= 0.10336495D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 4.4078421D-02 conv= 1.00D-05.
RLE energy= -0.1449657673
DE(Corr)= -0.14543116 E(CORR)= -397.64943615 Delta=-2.61D-03
NORM(A)= 0.10366112D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.2283040D-02 conv= 1.00D-05.
RLE energy= -0.1474135479
DE(Corr)= -0.14650852 E(CORR)= -397.65051351 Delta=-1.08D-03
NORM(A)= 0.10380947D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 3.2158579D-03 conv= 1.00D-05.
RLE energy= -0.1468906395
DE(Corr)= -0.14700531 E(CORR)= -397.65101030 Delta=-4.97D-04
NORM(A)= 0.10377788D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.3234848D-04 conv= 1.00D-05.
RLE energy= -0.1469056738
DE(Corr)= -0.14690051 E(CORR)= -397.65090550 Delta= 1.05D-04
NORM(A)= 0.10377892D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 7.9808303D-05 conv= 1.00D-05.
RLE energy= -0.1469034482
DE(Corr)= -0.14690363 E(CORR)= -397.65090862 Delta=-3.12D-06
NORM(A)= 0.10377882D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.5870275D-05 conv= 1.00D-05.
RLE energy= -0.1469032561
DE(Corr)= -0.14690335 E(CORR)= -397.65090834 Delta= 2.84D-07
NORM(A)= 0.10377880D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 6.1539911D-06 conv= 1.00D-05.
RLE energy= -0.1469032093
DE(Corr)= -0.14690323 E(CORR)= -397.65090822 Delta= 1.16D-07
NORM(A)= 0.10377879D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.1196542D-06 conv= 1.00D-05.
RLE energy= -0.1469032072
DE(Corr)= -0.14690321 E(CORR)= -397.65090820 Delta= 2.33D-08
NORM(A)= 0.10377879D+01
CI/CC converged in 11 iterations to DelEn= 2.33D-08 Conv= 1.00D-07 ErrA1= 2.12D-06 Conv= 1.00D-05
Largest amplitude= 3.66D-02
Time for triples= 26.98 seconds.
T4(CCSD)= -0.51044999D-02
T5(CCSD)= -0.45314146D-04
CCSD(T)= -0.39765605801D+03
Discarding MO integrals.
Leave Link 913 at Wed Apr 3 23:45:18 2019, MaxMem= 33554432 cpu: 31.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
(?A)
Virtual (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (T2G) (?B)
(?A) (?A) (?A) (?B) (T2G) (T2G) (T2G) (?B) (?B)
(?A) (?A) (A2U) (?A) (?A) (?A) (?A) (?B) (T2G)
(T2G) (T2G) (?B) (?A) (?A) (?A) (?A) (?A) (A2U)
(?A) (?A) (?A) (?A) (A1G)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -92.01417 -9.01398 -6.70556 -6.70556 -6.68560
Alpha occ. eigenvalues -- -0.98548 -0.48107 -0.48107 -0.42349
Alpha virt. eigenvalues -- 0.09191 0.09191 0.09948 0.09994 0.24165
Alpha virt. eigenvalues -- 0.24165 0.25786 0.25786 0.26202 0.51336
Alpha virt. eigenvalues -- 0.51336 0.54242 0.66968 0.66968 0.70275
Alpha virt. eigenvalues -- 0.70275 0.71143 0.72681 0.81772 0.81772
Alpha virt. eigenvalues -- 0.83472 0.83472 0.84478 0.84478 0.84803
Alpha virt. eigenvalues -- 1.95591 1.95591 1.98987 1.98987 2.00118
Alpha virt. eigenvalues -- 2.27604 2.27604 2.28899 2.28899 2.30637
Alpha virt. eigenvalues -- 2.30637 2.32489 2.32489 2.32547 2.33769
Alpha virt. eigenvalues -- 4.08244
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -92.01417 -9.01398 -6.70556 -6.70556 -6.68560
1 1 S 1S 0.99925 -0.27693 0.00000 0.00000 0.00000
2 2S 0.00318 0.98675 0.00000 0.00000 0.00000
3 3S 0.00031 -0.00884 0.00000 0.00000 0.00000
4 4S -0.00064 0.06907 0.00000 0.00000 0.00000
5 5S -0.00014 0.00327 0.00000 0.00000 0.00000
6 6S 0.00004 -0.00074 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.97053 0.00000
8 7PY 0.00000 0.00000 0.97231 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.97053
10 8PX 0.00000 0.00000 0.00000 -0.00631 0.00000
11 8PY 0.00000 0.00000 -0.00491 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00631
13 9PX 0.00000 0.00000 0.00000 0.06322 0.00000
14 9PY 0.00000 0.00000 0.05928 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.06322
16 10PX 0.00000 0.00000 0.00000 0.00295 0.00000
17 10PY 0.00000 0.00000 0.00200 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00295
19 11PX 0.00000 0.00000 0.00000 -0.00084 0.00000
20 11PY 0.00000 0.00000 -0.00059 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00084
22 12D 0 0.00000 -0.00030 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 -0.00052 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00036 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00001 0.00063 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00010 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00017 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00014
38 15F+1 0.00000 0.00000 0.00000 0.00006 0.00000
39 15F-1 0.00000 0.00000 0.00017 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00019
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00023 0.00000
43 15F-3 0.00000 0.00000 0.00022 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00009
45 16F+1 0.00000 0.00000 0.00000 -0.00004 0.00000
46 16F-1 0.00000 0.00000 -0.00011 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.00011
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 -0.00014 0.00000
50 16F-3 0.00000 0.00000 -0.00014 0.00000 0.00000
6 7 8 9 10
(A1G)--O O O O V
Eigenvalues -- -0.98548 -0.48107 -0.48107 -0.42349 0.09191
1 1 S 1S 0.08042 0.00000 0.00000 0.00000 0.00000
2 2S -0.30328 0.00000 0.00000 0.00000 0.00000
3 3S 0.61853 0.00000 0.00000 0.00000 0.00000
4 4S 0.08235 0.00000 0.00000 0.00000 0.00000
5 5S 0.38753 0.00000 0.00000 0.00000 0.00000
6 6S 0.00450 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 -0.25092 0.00000 0.06023
8 7PY 0.00000 -0.24347 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 -0.25092 0.00000
10 8PX 0.00000 0.00000 0.59114 0.00000 -0.01611
11 8PY 0.00000 0.54889 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.59114 0.00000
13 9PX 0.00000 0.00000 0.22799 0.00000 -0.08167
14 9PY 0.00000 0.22627 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.22799 0.00000
16 10PX 0.00000 0.00000 0.33475 0.00000 -0.56034
17 10PY 0.00000 0.37532 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.33475 0.00000
19 11PX 0.00000 0.00000 0.00421 0.00000 1.28303
20 11PY 0.00000 0.02353 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00421 0.00000
22 12D 0 -0.00136 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 -0.00235 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 -0.00028 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 -0.00048 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00208 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 -0.00360 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00686 0.00000
38 15F+1 0.00000 0.00000 0.00280 0.00000 -0.00065
39 15F-1 0.00000 0.00360 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00886 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.01085 0.00000 -0.00251
43 15F-3 0.00000 0.00465 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00502 0.00000
45 16F+1 0.00000 0.00000 0.00205 0.00000 0.00048
46 16F-1 0.00000 0.00322 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00648 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00794 0.00000 0.00185
50 16F-3 0.00000 0.00416 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V (T2G)--V
Eigenvalues -- 0.09191 0.09948 0.09994 0.24165 0.24165
1 1 S 1S 0.00000 0.00000 -0.01757 0.00000 0.00000
2 2S 0.00000 0.00000 0.15896 0.00000 0.00000
3 3S 0.00000 0.00000 0.01934 0.00000 0.00000
4 4S 0.00000 0.00000 -0.05579 0.00000 0.00000
5 5S 0.00000 0.00000 -1.33586 0.00000 0.00000
6 6S 0.00000 0.00000 1.81705 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.06821 0.00000 0.00000 0.00000
9 7PZ 0.06023 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 -0.02404 0.00000 0.00000 0.00000
12 8PZ -0.01611 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 -0.09175 0.00000 0.00000 0.00000
15 9PZ -0.08167 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 -0.58590 0.00000 0.00000 0.00000
18 10PZ -0.56034 0.00000 0.00000 0.00000 0.00000
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20 11PY 0.00000 1.28787 0.00000 0.00000 0.00000
21 11PZ 1.28303 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 -0.00939 0.03013 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 -0.00054 0.10767 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.12433
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 -0.00094 -0.06216 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.01995 0.87576 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 1.01124
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.03455 -0.50562 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 -0.00159 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 -0.00200 0.00000 0.00000 0.00000
40 15F+2 -0.00205 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 -0.00258 0.00000 0.00000 0.00000
44 16F 0 0.00117 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00140 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00181 0.00000 0.00000 0.00000
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(T2G)--V (T2G)--V V V V
Eigenvalues -- 0.25786 0.25786 0.26202 0.51336 0.51336
1 1 S 1S 0.00000 0.00000 0.00012 0.00000 0.00000
2 2S 0.00000 0.00000 -0.00979 0.00000 0.00000
3 3S 0.00000 0.00000 -0.01743 0.00000 0.00000
4 4S 0.00000 0.00000 0.00179 0.00000 0.00000
5 5S 0.00000 0.00000 0.07763 0.00000 0.00000
6 6S 0.00000 0.00000 -0.07164 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.13346
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.13346 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 -1.28918
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 -1.28918 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.03242
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 -0.03242 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 1.93957
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 1.93957 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.77329
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 -0.77329 0.00000
22 12D 0 0.00000 0.00000 -0.03389 0.00000 0.00000
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24 12D-1 -0.06737 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 -0.05870 0.00000 0.00000
26 12D-2 0.00000 -0.06737 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.06274 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.12498 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.10866 0.00000 0.00000
31 13D-2 0.00000 0.12498 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.50777 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 1.01597 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.87949 0.00000 0.00000
36 14D-2 0.00000 1.01597 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 -0.00667 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.00272
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 -0.00862 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.01055
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.01521 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00621
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.01964 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.02405
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V (T2G)--V (T2G)--V (T2G)--V
Eigenvalues -- 0.54242 0.66968 0.66968 0.70275 0.70275
1 1 S 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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.14099 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY -1.30445 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY -0.04163 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 1.92397 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY -0.76520 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 1.01752 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 1.17493 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 1.17680 0.00000
25 12D+2 0.00000 -0.58747 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 1.17680
27 13D 0 0.00000 0.15812 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.18258 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.18097 0.00000
30 13D+2 0.00000 -0.09129 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.18097
32 14D 0 0.00000 -0.74971 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 -0.86569 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 -0.86173 0.00000
35 14D+2 0.00000 0.43285 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.86173
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 -0.00834 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 -0.01076 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.01999 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.02581 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V (A2U)--V
Eigenvalues -- 0.71143 0.72681 0.81772 0.81772 0.83472
1 1 S 1S -0.01689 -0.10284 0.00000 0.00000 0.00000
2 2S -0.03153 -0.23674 0.00000 0.00000 0.00000
3 3S -0.34671 -2.17310 0.00000 0.00000 0.00000
4 4S -0.03739 -0.16850 0.00000 0.00000 0.00000
5 5S 0.56481 3.54299 0.00000 0.00000 0.00000
6 6S -0.22469 -1.48797 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.58251 -0.08533 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 1.00894 -0.14780 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.08722 -0.02554 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.15107 -0.04423 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.42650 0.06159 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 -0.73871 0.10668 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 -0.10522 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 -0.12887 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.08150 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 -0.13568
42 15F+3 0.00000 0.00000 0.00000 0.03327 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.85150 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 1.04287 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 -0.65957 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 1.07846
49 16F+3 0.00000 0.00000 0.00000 -0.26927 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.83472 0.84478 0.84478 0.84803 1.95591
1 1 S 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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00296 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00089 0.00000
9 7PZ 0.00000 0.00296 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.02238 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.03620 0.00000
12 8PZ 0.00000 0.02238 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 -0.00840 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 -0.00802 0.00000
15 9PZ 0.00000 -0.00840 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 -0.04429 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 -0.05532 0.00000
18 10PZ 0.00000 -0.04429 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.01486 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.01961 0.00000
21 11PZ 0.00000 0.01486 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 -1.12007
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.64667
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 1.13291
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.65409
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.45249
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.26124
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 -0.08391 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 -0.03425 0.00000 0.00000
39 15F-1 -0.10727 0.00000 0.00000 -0.08410 0.00000
40 15F+2 0.00000 -0.10832 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 -0.13267 0.00000 0.00000
43 15F-3 0.08309 0.00000 0.00000 -0.10857 0.00000
44 16F 0 0.00000 0.66068 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.26972 0.00000 0.00000
46 16F-1 0.85260 0.00000 0.00000 0.66074 0.00000
47 16F+2 0.00000 0.85294 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 1.04463 0.00000 0.00000
50 16F-3 -0.66042 0.00000 0.00000 0.85301 0.00000
36 37 38 39 40
(T2G)--V (T2G)--V (T2G)--V V V
Eigenvalues -- 1.95591 1.98987 1.98987 2.00118 2.27604
1 1 S 1S 0.00000 0.00000 0.00000 -0.00165 0.00000
2 2S 0.00000 0.00000 0.00000 -0.00956 0.00000
3 3S 0.00000 0.00000 0.00000 -0.04418 0.00000
4 4S 0.00000 0.00000 0.00000 0.00499 0.00000
5 5S 0.00000 0.00000 0.00000 0.05960 0.00000
6 6S 0.00000 0.00000 0.00000 -0.02131 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 -0.64531 0.00000
23 12D+1 -1.29335 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 -1.29129 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 -1.11770 0.00000
26 12D-2 0.00000 0.00000 -1.29129 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.65409 0.00000
28 13D+1 1.30817 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 1.30833 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 1.13291 0.00000
31 13D-2 0.00000 0.00000 1.30833 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.25948 0.00000
33 14D+1 0.52249 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.51985 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.44942 0.00000
36 14D-2 0.00000 0.00000 0.51985 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 1.00222
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 -0.77632
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.53896
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.41748
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
V V V V (A2U)--V
Eigenvalues -- 2.27604 2.28899 2.28899 2.30637 2.30637
1 1 S 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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.64873 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.64873 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 2.10303 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 2.10303 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 -1.93576 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 -1.93576 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 -1.05669 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 -1.05669 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.32036 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.32036 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.12490 0.00000 0.00000 0.00000
38 15F+1 1.22747 0.00000 0.05099 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 1.00201 0.00000
40 15F+2 0.00000 0.16124 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 1.26745
42 15F+3 -0.31693 0.00000 0.19748 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 -0.77615 0.00000
44 16F 0 0.00000 -0.06867 0.00000 0.00000 0.00000
45 16F+1 -0.66009 0.00000 -0.02803 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 -0.53722 0.00000
47 16F+2 0.00000 -0.08865 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 -0.67953
49 16F+3 0.17043 0.00000 -0.10857 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.41613 0.00000
46 47 48 49 50
V V V V (A1G)--V
Eigenvalues -- 2.32489 2.32489 2.32547 2.33769 4.08244
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.02584
2 2S 0.00000 0.00000 0.00000 0.00000 2.81377
3 3S 0.00000 0.00000 0.00000 0.00000 4.31290
4 4S 0.00000 0.00000 0.00000 0.00000 -3.89619
5 5S 0.00000 0.00000 0.00000 0.00000 -2.85585
6 6S 0.00000 0.00000 0.00000 0.00000 0.89358
7 7PX 0.00000 0.00000 -0.10212 0.00000 0.00000
8 7PY 0.51612 0.00000 0.00000 0.40253 0.00000
9 7PZ 0.00000 -0.10212 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 -0.35707 0.00000 0.00000
11 8PY 1.67011 0.00000 0.00000 1.32981 0.00000
12 8PZ 0.00000 -0.35707 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.31225 0.00000 0.00000
14 9PY -1.54254 0.00000 0.00000 -1.20999 0.00000
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21 22 23 24 25
21 11PZ 0.00002
22 12D 0 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00001
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 12D-2 0.00000
27 13D 0 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 13D-2 0.00000
32 14D 0 0.00000 0.00001
33 14D+1 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00003
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 14D-2 0.00000
37 15F 0 0.00000 0.00005
38 15F+1 0.00000 0.00000 0.00001
39 15F-1 0.00000 0.00000 0.00000 0.00003
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00008
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00002 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00004
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 15F-2 0.00000
42 15F+3 0.00000 0.00012
43 15F-3 0.00000 0.00000 0.00004
44 16F 0 0.00000 0.00000 0.00000 0.00003
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00005 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00002 0.00000 0.00000
46 47 48 49 50
46 16F-1 0.00002
47 16F+2 0.00000 0.00004
48 16F-2 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00006
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00003
Gross orbital populations:
Total Alpha Beta Spin
1 1 S 1S 1.99997 0.99999 0.99999 0.00000
2 2S 1.91909 0.95954 0.95954 0.00000
3 3S 1.18861 0.59431 0.59431 0.00000
4 4S 0.19118 0.09559 0.09559 0.00000
5 5S 0.69527 0.34764 0.34764 0.00000
6 6S 0.00579 0.00289 0.00289 0.00000
7 7PX 1.94802 0.97883 0.96919 0.00964
8 7PY 1.95953 0.97977 0.97977 0.00000
9 7PZ 1.94802 0.97883 0.96919 0.00964
10 8PX 0.56438 0.56557 -0.00119 0.56676
11 8PY 1.04153 0.52077 0.52077 0.00000
12 8PZ 0.56438 0.56557 -0.00119 0.56676
13 9PX 0.21247 0.18067 0.03180 0.14886
14 9PY 0.34820 0.17410 0.17410 0.00000
15 9PZ 0.21247 0.18067 0.03180 0.14886
16 10PX 0.27313 0.27292 0.00021 0.27270
17 10PY 0.62955 0.31477 0.31477 0.00000
18 10PZ 0.27313 0.27292 0.00021 0.27270
19 11PX 0.00170 0.00171 -0.00002 0.00173
20 11PY 0.02099 0.01049 0.01049 0.00000
21 11PZ 0.00170 0.00171 -0.00002 0.00173
22 12D 0 0.00001 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00002 0.00001 0.00001 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00001 0.00001 0.00001 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00004 0.00002 0.00002 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00007 0.00007 0.00000 0.00007
38 15F+1 0.00001 0.00001 0.00000 0.00001
39 15F-1 0.00004 0.00002 0.00002 0.00000
40 15F+2 0.00011 0.00011 0.00000 0.00011
41 15F-2 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00017 0.00017 0.00000 0.00017
43 15F-3 0.00007 0.00003 0.00003 0.00000
44 16F 0 0.00005 0.00005 0.00000 0.00005
45 16F+1 0.00001 0.00001 0.00000 0.00001
46 16F-1 0.00004 0.00002 0.00002 0.00000
47 16F+2 0.00008 0.00008 0.00000 0.00008
48 16F-2 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00012 0.00012 0.00000 0.00012
50 16F-3 0.00006 0.00003 0.00003 0.00000
Condensed to atoms (all electrons):
1
1 S 16.000000
Atomic-Atomic Spin Densities.
1
1 S 2.000000
Mulliken charges and spin densities:
1 2
1 S 0.000000 2.000000
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 S 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 29.2412
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= -12.1547 YY= -15.0210 ZZ= -12.1547
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.9554 YY= -1.9109 ZZ= 0.9554
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= -15.1959 YYYY= -23.0476 ZZZZ= -15.1959 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -6.3760 XXZZ= -5.0653 YYZZ= -6.3760
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-9.468599000486D+02 KE= 3.974912324562D+02
Symmetry AG KE= 2.847436547726D+02
Symmetry B1G KE= 2.916395777765D-37
Symmetry B2G KE=-2.891704478587D-54
Symmetry B3G KE= 2.916395777766D-37
Symmetry AU KE= 5.078560169010D-36
Symmetry B1U KE= 3.700552934923D+01
Symmetry B2U KE= 3.873651898517D+01
Symmetry B3U KE= 3.700552934923D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -92.014175 121.181688
2 (A1G)--O -9.013983 18.722003
3 (T1U)--O -6.705565 17.625871
4 (T1U)--O -6.705565 17.575708
5 (T1U)--O -6.685595 17.575708
6 (A1G)--O -0.985482 2.468136
7 O -0.481065 1.742389
8 O -0.481065 1.854113
9 O -0.423489 1.854113
10 V 0.091914 0.181966
11 V 0.091914 0.181966
12 V 0.099475 0.208983
13 V 0.099939 0.333723
14 V 0.241652 0.385316
15 (T2G)--V 0.241652 0.385316
16 (T2G)--V 0.257856 0.383603
17 (T2G)--V 0.257856 0.383603
18 V 0.262024 0.383792
19 V 0.513363 1.294703
20 V 0.513363 1.294703
21 V 0.542424 1.367563
22 V 0.669678 1.286488
23 (T2G)--V 0.669678 1.286488
24 (T2G)--V 0.702749 1.286514
25 (T2G)--V 0.702749 1.286514
26 V 0.711425 1.314001
27 V 0.726810 2.364654
28 V 0.817724 0.931731
29 V 0.817724 0.931731
30 (A2U)--V 0.834723 0.931208
31 V 0.834723 0.931208
32 V 0.844781 0.930701
33 V 0.844781 0.930701
34 V 0.848033 0.930614
35 V 1.955905 3.417623
36 (T2G)--V 1.955905 3.417623
37 (T2G)--V 1.989873 3.419309
38 (T2G)--V 1.989873 3.419309
39 V 2.001183 3.419172
40 V 2.276036 2.972713
41 V 2.276036 2.972713
42 V 2.288991 7.631809
43 V 2.288991 7.631809
44 V 2.306374 2.973236
45 (A2U)--V 2.306374 2.973236
46 V 2.324891 5.925676
47 V 2.324891 3.084341
48 V 2.325466 3.084341
49 V 2.337688 4.752244
50 (A1G)--V 4.082441 12.164687
Total kinetic energy from orbitals= 4.011994579992D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 S(33) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 1.978875 -3.957751 1.978875
--------------------------------------------------------
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 -3.9578 -162.264 -57.900 -54.125 0.0000 1.0000 0.0000
1 S(33) Bbb 1.9789 81.132 28.950 27.063 0.0000 0.0000 1.0000
Bcc 1.9789 81.132 28.950 27.063 1.0000 0.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Apr 3 23:45:18 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\S1(3)\LOOS\03-Apr-20
19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,3\S\\Version=ES
64L-G09RevD.01\HF=-397.504005\MP2=-397.6296732\MP3=-397.649787\PUHF=-3
97.504005\PMP2-0=-397.6296732\MP4SDQ=-397.6512758\CCSD=-397.6509082\CC
SD(T)=-397.656058\RMSD=7.368e-10\PG=OH [O(S1)]\\@
TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER,
ANNOUNCING THAT HE WAS GOING TO A FAT FARM:
"A WAIST IS A TERRIBLE THING TO MIND."
Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds.
File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Apr 3 23:45:18 2019.
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