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

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VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=CS.inp
Output=CS.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39876.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39877.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
25-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Mar 25 23:52:58 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
S 1 CS
Variables:
CS 1.54093
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= 12 32
AtmWgt= 12.0000000 31.9720718
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 6.0000000 16.0000000
Leave Link 101 at Mon Mar 25 23:52:58 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 6 0 0.000000 0.000000 0.000000
2 16 0 0.000000 0.000000 1.540932
---------------------------------------------------------------------
Stoichiometry CS
Framework group C*V[C*(CS)]
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 6 0 0.000000 0.000000 -1.120678
2 16 0 0.000000 0.000000 0.420254
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 24.3935529 24.3935529
Leave Link 202 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 72 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.117774379459
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.117774379459
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.117774379459
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.117774379459
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.117774379459
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.117774379459
0.5500000000D+00 0.1000000000D+01
Atom S2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 0.794165392297
0.1108000000D+06 0.2473264502D-03
0.1661000000D+05 0.1917849609D-02
0.3781000000D+04 0.9949164926D-02
0.1071000000D+04 0.4024606574D-01
0.3498000000D+03 0.1284272288D+00
0.1263000000D+03 0.3030281224D+00
0.4926000000D+02 0.4205361301D+00
0.2016000000D+02 0.2302228118D+00
0.5720000000D+01 0.2021310901D-01
Atom S2 Shell 8 S 8 bf 16 - 16 0.000000000000 0.000000000000 0.794165392297
0.3781000000D+04 -0.5704258203D-04
0.1071000000D+04 -0.1860388020D-03
0.3498000000D+03 -0.3427009259D-02
0.1263000000D+03 -0.1562304640D-01
0.4926000000D+02 -0.8130386109D-01
0.2016000000D+02 -0.5831059483D-01
0.5720000000D+01 0.5046764331D+00
0.2182000000D+01 0.5994579212D+00
Atom S2 Shell 9 S 8 bf 17 - 17 0.000000000000 0.000000000000 0.794165392297
0.3781000000D+04 -0.7060308248D-05
0.1071000000D+04 0.2628275250D-04
0.1263000000D+03 0.1430252033D-02
0.4926000000D+02 0.4150870042D-02
0.2016000000D+02 0.1071433285D-01
0.5720000000D+01 -0.1137041117D+00
0.2182000000D+01 -0.4134807352D+00
0.4327000000D+00 0.1219112878D+01
Atom S2 Shell 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 0.794165392297
0.1570000000D+00 0.1000000000D+01
Atom S2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 0.794165392297
0.3997000000D+03 0.4492098529D-02
0.9419000000D+02 0.3429423432D-01
0.2975000000D+02 0.1448173162D+00
0.1077000000D+02 0.3552755390D+00
0.4119000000D+01 0.4613191954D+00
0.1625000000D+01 0.2056299248D+00
Atom S2 Shell 12 P 6 bf 22 - 24 0.000000000000 0.000000000000 0.794165392297
0.9419000000D+02 0.3591120971D-03
0.2975000000D+02 -0.2649934096D-02
0.1077000000D+02 -0.2500977796D-02
0.4119000000D+01 -0.4704960514D-01
0.1625000000D+01 0.1371651777D+00
0.4726000000D+00 0.9235408885D+00
Atom S2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 0.794165392297
0.1407000000D+00 0.1000000000D+01
Atom S2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.794165392297
0.4790000000D+00 0.1000000000D+01
There are 18 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
There are 16 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 7 symmetry adapted basis functions of B2 symmetry.
32 basis functions, 104 primitive gaussians, 34 cartesian basis functions
11 alpha electrons 11 beta electrons
nuclear repulsion energy 32.9677148309 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 Mon Mar 25 23:52:58 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= 32 RedAO= T EigKep= 2.08D-02 NBF= 16 2 7 7
NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7
Leave Link 302 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -434.933692632032
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA)
(PI) (PI) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Mon Mar 25 23:52:59 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=1014682.
IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861
LenX= 33452861 LenY= 33451264
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -435.215094623153
DIIS: error= 5.19D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -435.215094623153 IErMin= 1 ErrMin= 5.19D-02
ErrMax= 5.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01
IDIUse=3 WtCom= 4.81D-01 WtEn= 5.19D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.466 Goal= None Shift= 0.000
GapD= 0.466 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.45D-02 MaxDP=1.05D-01 OVMax= 2.33D-01
Cycle 2 Pass 1 IDiag 1:
E= -435.256720154552 Delta-E= -0.041625531399 Rises=F Damp=F
DIIS: error= 3.93D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -435.256720154552 IErMin= 2 ErrMin= 3.93D-02
ErrMax= 3.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-02 BMatP= 1.20D-01
IDIUse=3 WtCom= 6.07D-01 WtEn= 3.93D-01
Coeff-Com: 0.402D+00 0.598D+00
Coeff-En: 0.363D+00 0.637D+00
Coeff: 0.386D+00 0.614D+00
Gap= 0.513 Goal= None Shift= 0.000
RMSDP=8.76D-03 MaxDP=1.10D-01 DE=-4.16D-02 OVMax= 1.05D-01
Cycle 3 Pass 1 IDiag 1:
E= -435.326978835070 Delta-E= -0.070258680518 Rises=F Damp=F
DIIS: error= 6.74D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -435.326978835070 IErMin= 3 ErrMin= 6.74D-03
ErrMax= 6.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 6.16D-02
IDIUse=3 WtCom= 9.33D-01 WtEn= 6.74D-02
Coeff-Com: -0.574D-01 0.513D-01 0.101D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.536D-01 0.478D-01 0.101D+01
Gap= 0.530 Goal= None Shift= 0.000
RMSDP=1.39D-03 MaxDP=1.10D-02 DE=-7.03D-02 OVMax= 2.62D-02
Cycle 4 Pass 1 IDiag 1:
E= -435.329243177906 Delta-E= -0.002264342836 Rises=F Damp=F
DIIS: error= 1.59D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -435.329243177906 IErMin= 4 ErrMin= 1.59D-03
ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.19D-03
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02
Coeff-Com: 0.151D-01-0.715D-01-0.340D+00 0.140D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.149D-01-0.704D-01-0.334D+00 0.139D+01
Gap= 0.529 Goal= None Shift= 0.000
RMSDP=7.98D-04 MaxDP=1.08D-02 DE=-2.26D-03 OVMax= 7.06D-03
Cycle 5 Pass 1 IDiag 1:
E= -435.329495577799 Delta-E= -0.000252399893 Rises=F Damp=F
DIIS: error= 4.04D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -435.329495577799 IErMin= 5 ErrMin= 4.04D-04
ErrMax= 4.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-06 BMatP= 1.23D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03
Coeff-Com: -0.327D-02 0.151D-01 0.768D-01-0.512D+00 0.142D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.325D-02 0.150D-01 0.765D-01-0.510D+00 0.142D+01
Gap= 0.529 Goal= None Shift= 0.000
RMSDP=2.59D-04 MaxDP=2.42D-03 DE=-2.52D-04 OVMax= 2.72D-03
Cycle 6 Pass 1 IDiag 1:
E= -435.329515197342 Delta-E= -0.000019619543 Rises=F Damp=F
DIIS: error= 7.60D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -435.329515197342 IErMin= 6 ErrMin= 7.60D-05
ErrMax= 7.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 6.06D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.840D-03 0.578D-02 0.258D-01-0.866D-01-0.129D+00 0.119D+01
Coeff: -0.840D-03 0.578D-02 0.258D-01-0.866D-01-0.129D+00 0.119D+01
Gap= 0.529 Goal= None Shift= 0.000
RMSDP=6.11D-05 MaxDP=6.08D-04 DE=-1.96D-05 OVMax= 5.98D-04
Cycle 7 Pass 1 IDiag 1:
E= -435.329516156675 Delta-E= -0.000000959333 Rises=F Damp=F
DIIS: error= 1.41D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -435.329516156675 IErMin= 7 ErrMin= 1.41D-05
ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-09 BMatP= 2.76D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.195D-03-0.107D-02-0.497D-02 0.310D-01-0.623D-01-0.736D-01
Coeff-Com: 0.111D+01
Coeff: 0.195D-03-0.107D-02-0.497D-02 0.310D-01-0.623D-01-0.736D-01
Coeff: 0.111D+01
Gap= 0.529 Goal= None Shift= 0.000
RMSDP=7.25D-06 MaxDP=6.29D-05 DE=-9.59D-07 OVMax= 6.83D-05
Cycle 8 Pass 1 IDiag 1:
E= -435.329516173366 Delta-E= -0.000000016691 Rises=F Damp=F
DIIS: error= 2.70D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -435.329516173366 IErMin= 8 ErrMin= 2.70D-06
ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 6.02D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.201D-04 0.337D-04 0.409D-03-0.416D-02 0.129D-01-0.721D-02
Coeff-Com: -0.210D+00 0.121D+01
Coeff: -0.201D-04 0.337D-04 0.409D-03-0.416D-02 0.129D-01-0.721D-02
Coeff: -0.210D+00 0.121D+01
Gap= 0.529 Goal= None Shift= 0.000
RMSDP=1.32D-06 MaxDP=1.51D-05 DE=-1.67D-08 OVMax= 1.09D-05
Cycle 9 Pass 1 IDiag 1:
E= -435.329516173781 Delta-E= -0.000000000415 Rises=F Damp=F
DIIS: error= 1.92D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -435.329516173781 IErMin= 9 ErrMin= 1.92D-07
ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 2.48D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.118D-05 0.885D-05-0.118D-04 0.340D-03-0.148D-02 0.276D-02
Coeff-Com: 0.184D-01-0.199D+00 0.118D+01
Coeff: 0.118D-05 0.885D-05-0.118D-04 0.340D-03-0.148D-02 0.276D-02
Coeff: 0.184D-01-0.199D+00 0.118D+01
Gap= 0.529 Goal= None Shift= 0.000
RMSDP=8.09D-08 MaxDP=9.55D-07 DE=-4.15D-10 OVMax= 7.58D-07
Cycle 10 Pass 1 IDiag 1:
E= -435.329516173783 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 2.55D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -435.329516173783 IErMin=10 ErrMin= 2.55D-08
ErrMax= 2.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-14 BMatP= 1.21D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.345D-07-0.237D-05-0.366D-05-0.281D-05 0.117D-03-0.510D-03
Coeff-Com: -0.507D-03 0.203D-01-0.223D+00 0.120D+01
Coeff: 0.345D-07-0.237D-05-0.366D-05-0.281D-05 0.117D-03-0.510D-03
Coeff: -0.507D-03 0.203D-01-0.223D+00 0.120D+01
Gap= 0.529 Goal= None Shift= 0.000
RMSDP=1.72D-08 MaxDP=1.88D-07 DE=-2.10D-12 OVMax= 1.15D-07
Cycle 11 Pass 1 IDiag 1:
E= -435.329516173783 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.55D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -435.329516173783 IErMin=11 ErrMin= 5.55D-09
ErrMax= 5.55D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-16 BMatP= 1.92D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.533D-07 0.164D-06 0.133D-05-0.102D-04 0.210D-04 0.178D-04
Coeff-Com: -0.362D-03 0.160D-02 0.810D-03-0.140D+00 0.114D+01
Coeff: -0.533D-07 0.164D-06 0.133D-05-0.102D-04 0.210D-04 0.178D-04
Coeff: -0.362D-03 0.160D-02 0.810D-03-0.140D+00 0.114D+01
Gap= 0.529 Goal= None Shift= 0.000
RMSDP=2.35D-09 MaxDP=2.27D-08 DE=-3.98D-13 OVMax= 1.49D-08
SCF Done: E(ROHF) = -435.329516174 A.U. after 11 cycles
NFock= 11 Conv=0.23D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 4.353061060875D+02 PE=-1.100698555494D+03 EE= 1.970952184021D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:52:59 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 3.16D-04
Largest core mixing into a valence orbital is 1.54D-04
Largest valence mixing into a core orbital is 3.16D-04
Largest core mixing into a valence orbital is 1.54D-04
Range of M.O.s used for correlation: 7 32
NBasis= 32 NAE= 11 NBE= 11 NFC= 6 NFV= 0
NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21
Singles contribution to E2= -0.1229571447D-16
Leave Link 801 at Mon Mar 25 23:52:59 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 5 LenV= 33356627
LASXX= 9480 LTotXX= 9480 LenRXX= 9480
LTotAB= 11427 MaxLAS= 77350 LenRXY= 77350
NonZer= 83200 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 807726
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 5 LenV= 33356627
LASXX= 9480 LTotXX= 9480 LenRXX= 77350
LTotAB= 7431 MaxLAS= 77350 LenRXY= 7431
NonZer= 83200 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 805677
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1636360160D-01 E2= -0.3177112091D-01
alpha-beta T2 = 0.8998430819D-01 E2= -0.1801797903D+00
beta-beta T2 = 0.1636360160D-01 E2= -0.3177112091D-01
ANorm= 0.1059580819D+01
E2 = -0.2437220321D+00 EUMP2 = -0.43557323820593D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.43532951617D+03 E(PMP2)= -0.43557323821D+03
Leave Link 804 at Mon Mar 25 23:53:00 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 6 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=963130.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= 0.17699092D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 7.7843728D-02 conv= 1.00D-05.
RLE energy= -0.2365929872
E3= -0.10355234D-01 EROMP3= -0.43558359344D+03
E4(SDQ)= -0.83717747D-02 ROMP4(SDQ)= -0.43559196521D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.23637817 E(Corr)= -435.56589435
NORM(A)= 0.10557185D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.0135277D-01 conv= 1.00D-05.
RLE energy= -0.2387337367
DE(Corr)= -0.24600610 E(CORR)= -435.57552228 Delta=-9.63D-03
NORM(A)= 0.10564865D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.2330726D-01 conv= 1.00D-05.
RLE energy= -0.2480682299
DE(Corr)= -0.24869681 E(CORR)= -435.57821298 Delta=-2.69D-03
NORM(A)= 0.10622537D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.1417230D-01 conv= 1.00D-05.
RLE energy= -0.2611882458
DE(Corr)= -0.25258450 E(CORR)= -435.58210067 Delta=-3.89D-03
NORM(A)= 0.10767244D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.3381519D-02 conv= 1.00D-05.
RLE energy= -0.2606674795
DE(Corr)= -0.26113369 E(CORR)= -435.59064986 Delta=-8.55D-03
NORM(A)= 0.10764731D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 6.3619840D-03 conv= 1.00D-05.
RLE energy= -0.2607879773
DE(Corr)= -0.26065105 E(CORR)= -435.59016723 Delta= 4.83D-04
NORM(A)= 0.10769065D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.4599369D-03 conv= 1.00D-05.
RLE energy= -0.2607726905
DE(Corr)= -0.26077418 E(CORR)= -435.59029035 Delta=-1.23D-04
NORM(A)= 0.10769315D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 5.2305927D-04 conv= 1.00D-05.
RLE energy= -0.2607779623
DE(Corr)= -0.26078086 E(CORR)= -435.59029703 Delta=-6.68D-06
NORM(A)= 0.10769313D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.3008101D-04 conv= 1.00D-05.
RLE energy= -0.2607759508
DE(Corr)= -0.26077567 E(CORR)= -435.59029184 Delta= 5.19D-06
NORM(A)= 0.10769312D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.8425975D-05 conv= 1.00D-05.
RLE energy= -0.2607767489
DE(Corr)= -0.26077643 E(CORR)= -435.59029261 Delta=-7.66D-07
NORM(A)= 0.10769319D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.4460986D-05 conv= 1.00D-05.
RLE energy= -0.2607764913
DE(Corr)= -0.26077638 E(CORR)= -435.59029256 Delta= 4.84D-08
NORM(A)= 0.10769323D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 5.1613346D-06 conv= 1.00D-05.
RLE energy= -0.2607766667
DE(Corr)= -0.26077668 E(CORR)= -435.59029286 Delta=-2.98D-07
NORM(A)= 0.10769324D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.0008405D-06 conv= 1.00D-05.
RLE energy= -0.2607766534
DE(Corr)= -0.26077663 E(CORR)= -435.59029280 Delta= 5.69D-08
NORM(A)= 0.10769325D+01
CI/CC converged in 13 iterations to DelEn= 5.69D-08 Conv= 1.00D-07 ErrA1= 2.00D-06 Conv= 1.00D-05
Largest amplitude= 9.92D-02
Time for triples= 4.42 seconds.
T4(CCSD)= -0.16166602D-01
T5(CCSD)= 0.18173705D-02
CCSD(T)= -0.43560464203D+03
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:53:17 2019, MaxMem= 33554432 cpu: 7.8
(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)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA)
(PI) (PI) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -91.99804 -11.35978 -9.00639 -6.68723 -6.68499
Alpha occ. eigenvalues -- -6.68499 -1.10147 -0.69025 -0.46796 -0.45995
Alpha occ. eigenvalues -- -0.45995
Alpha virt. eigenvalues -- 0.06902 0.06902 0.27388 0.54310 0.62643
Alpha virt. eigenvalues -- 0.62643 0.65981 0.73646 0.75440 0.75440
Alpha virt. eigenvalues -- 0.77583 0.77583 0.85627 0.85627 1.06939
Alpha virt. eigenvalues -- 1.40375 1.41436 1.41436 1.73049 1.73049
Alpha virt. eigenvalues -- 2.12001
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -91.99804 -11.35978 -9.00639 -6.68723 -6.68499
1 1 C 1S 0.00000 0.99754 -0.00052 0.00076 0.00000
2 2S -0.00007 0.01492 -0.00128 -0.00057 0.00000
3 3S 0.00023 -0.00396 0.00549 -0.00037 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00005
6 4PZ -0.00005 0.00288 -0.00055 -0.00101 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00009
9 5PZ 0.00010 -0.00123 0.00229 -0.00007 0.00000
10 6D 0 -0.00005 0.00130 -0.00045 -0.00061 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00011
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 S 1S 1.00125 -0.00006 -0.27501 -0.00052 0.00000
16 2S -0.00444 -0.00001 1.03548 0.00194 0.00000
17 3S 0.00077 -0.00069 0.03494 -0.00093 0.00000
18 4S -0.00059 0.00147 -0.01458 0.00025 0.00000
19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 0.00000 0.00000 0.99642
21 5PZ -0.00003 -0.00010 -0.00121 0.99621 0.00000
22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 0.01081
24 6PZ -0.00003 0.00092 -0.00136 0.01109 0.00000
25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.00069
27 7PZ 0.00014 -0.00059 0.00320 -0.00069 0.00000
28 8D 0 0.00000 -0.00104 0.00026 -0.00024 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00004
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O O O
Eigenvalues -- -6.68499 -1.10147 -0.69025 -0.46796 -0.45995
1 1 C 1S 0.00000 -0.12687 0.13997 0.09223 0.00000
2 2S 0.00000 0.27644 -0.33635 -0.19257 0.00000
3 3S 0.00000 0.16848 -0.33003 -0.43624 0.00000
4 4PX 0.00005 0.00000 0.00000 0.00000 0.27628
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.18348 0.00250 0.48684 0.00000
7 5PX 0.00009 0.00000 0.00000 0.00000 0.17493
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.03462 0.02012 0.25814 0.00000
10 6D 0 0.00000 0.03124 -0.00382 0.03600 0.00000
11 6D+1 0.00011 0.00000 0.00000 0.00000 0.04840
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 S 1S 0.00000 0.06159 0.04782 -0.00069 0.00000
16 2S 0.00000 -0.22678 -0.18224 0.01979 0.00000
17 3S 0.00000 0.38861 0.31186 0.01965 0.00000
18 4S 0.00000 0.30465 0.45057 -0.17493 0.00000
19 5PX 0.99642 0.00000 0.00000 0.00000 -0.21562
20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PZ 0.00000 0.07810 -0.14460 0.15596 0.00000
22 6PX 0.01081 0.00000 0.00000 0.00000 0.49356
23 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 6PZ 0.00000 -0.14427 0.32301 -0.35475 0.00000
25 7PX -0.00069 0.00000 0.00000 0.00000 0.40690
26 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
27 7PZ 0.00000 -0.03291 0.16550 -0.20825 0.00000
28 8D 0 0.00000 0.04331 -0.04155 0.03313 0.00000
29 8D+1 0.00004 0.00000 0.00000 0.00000 -0.05926
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
O V V V V
Eigenvalues -- -0.45995 0.06902 0.06902 0.27388 0.54310
1 1 C 1S 0.00000 0.00000 0.00000 0.09254 -0.04526
2 2S 0.00000 0.00000 0.00000 -0.19252 -0.33169
3 3S 0.00000 0.00000 0.00000 -1.88519 1.40926
4 4PX 0.00000 0.00000 0.45320 0.00000 0.00000
5 4PY 0.27628 0.45320 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 -0.30000 -0.40164
7 5PX 0.00000 0.00000 0.66447 0.00000 0.00000
8 5PY 0.17493 0.66447 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 -1.27865 1.61280
10 6D 0 0.00000 0.00000 0.00000 -0.04080 -0.00477
11 6D+1 0.00000 0.00000 0.02068 0.00000 0.00000
12 6D-1 0.04840 0.02068 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 S 1S 0.00000 0.00000 0.00000 0.01740 -0.05433
16 2S 0.00000 0.00000 0.00000 -0.17639 -0.06060
17 3S 0.00000 0.00000 0.00000 -0.04593 -0.84428
18 4S 0.00000 0.00000 0.00000 1.97627 -0.56838
19 5PX 0.00000 0.00000 0.12579 0.00000 0.00000
20 5PY -0.21562 0.12579 0.00000 0.00000 0.00000
21 5PZ 0.00000 0.00000 0.00000 0.05092 -0.01179
22 6PX 0.00000 0.00000 -0.28213 0.00000 0.00000
23 6PY 0.49356 -0.28213 0.00000 0.00000 0.00000
24 6PZ 0.00000 0.00000 0.00000 -0.05457 0.14987
25 7PX 0.00000 0.00000 -0.56808 0.00000 0.00000
26 7PY 0.40690 -0.56808 0.00000 0.00000 0.00000
27 7PZ 0.00000 0.00000 0.00000 -1.85444 0.59554
28 8D 0 0.00000 0.00000 0.00000 -0.17037 -0.38683
29 8D+1 0.00000 0.00000 -0.11166 0.00000 0.00000
30 8D-1 -0.05926 -0.11166 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.62643 0.62643 0.65981 0.73646 0.75440
1 1 C 1S 0.00000 0.00000 0.05337 -0.00468 0.00000
2 2S 0.00000 0.00000 -0.53362 -0.53834 0.00000
3 3S 0.00000 0.00000 0.12646 -0.33789 0.00000
4 4PX 0.43014 0.00000 0.00000 0.00000 -0.88025
5 4PY 0.00000 0.43014 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.32732 0.53529 0.00000
7 5PX -0.47944 0.00000 0.00000 0.00000 1.14552
8 5PY 0.00000 -0.47944 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 -0.88141 -0.65471 0.00000
10 6D 0 0.00000 0.00000 0.00722 -0.22540 0.00000
11 6D+1 0.14547 0.00000 0.00000 0.00000 0.00507
12 6D-1 0.00000 0.14547 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 S 1S 0.00000 0.00000 -0.06024 -0.03840 0.00000
16 2S 0.00000 0.00000 -0.13017 -0.08241 0.00000
17 3S 0.00000 0.00000 -1.03418 -0.64887 0.00000
18 4S 0.00000 0.00000 1.60900 1.24081 0.00000
19 5PX -0.23175 0.00000 0.00000 0.00000 -0.18317
20 5PY 0.00000 -0.23175 0.00000 0.00000 0.00000
21 5PZ 0.00000 0.00000 0.19141 -0.23223 0.00000
22 6PX 0.92868 0.00000 0.00000 0.00000 0.73294
23 6PY 0.00000 0.92868 0.00000 0.00000 0.00000
24 6PZ 0.00000 0.00000 -0.77216 0.86959 0.00000
25 7PX -0.80795 0.00000 0.00000 0.00000 -1.01490
26 7PY 0.00000 -0.80795 0.00000 0.00000 0.00000
27 7PZ 0.00000 0.00000 0.42615 -1.20113 0.00000
28 8D 0 0.00000 0.00000 -0.08341 0.31924 0.00000
29 8D+1 -0.30325 0.00000 0.00000 0.00000 0.09369
30 8D-1 0.00000 -0.30325 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 0.75440 0.77583 0.77583 0.85627 0.85627
1 1 C 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 4PX 0.00000 0.00000 0.00000 0.00000 0.43050
5 4PY -0.88025 0.00000 0.00000 0.43050 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.06849
8 5PY 1.14552 0.00000 0.00000 0.06849 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.19022
12 6D-1 0.00507 0.00000 0.00000 -0.19022 0.00000
13 6D+2 0.00000 0.00000 0.15432 0.00000 0.00000
14 6D-2 0.00000 0.15432 0.00000 0.00000 0.00000
15 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
16 2S 0.00000 0.00000 0.00000 0.00000 0.00000
17 3S 0.00000 0.00000 0.00000 0.00000 0.00000
18 4S 0.00000 0.00000 0.00000 0.00000 0.00000
19 5PX 0.00000 0.00000 0.00000 0.00000 -0.09771
20 5PY -0.18317 0.00000 0.00000 -0.09771 0.00000
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 0.00000 0.40914
23 6PY 0.73294 0.00000 0.00000 0.40914 0.00000
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 0.00000 -0.43438
26 7PY -1.01490 0.00000 0.00000 -0.43438 0.00000
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.85842
30 8D-1 0.09369 0.00000 0.00000 0.85842 0.00000
31 8D+2 0.00000 0.00000 0.97072 0.00000 0.00000
32 8D-2 0.00000 0.97072 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 1.06939 1.40375 1.41436 1.41436 1.73049
1 1 C 1S -0.02515 0.02793 0.00000 0.00000 0.00000
2 2S -1.62836 -0.65466 0.00000 0.00000 0.00000
3 3S 4.54159 -0.73517 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00745
6 4PZ -0.05868 -0.85925 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.38793
9 5PZ 1.99507 -0.04757 0.00000 0.00000 0.00000
10 6D 0 0.06413 0.21114 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 1.13038
13 6D+2 0.00000 0.00000 0.00000 0.99456 0.00000
14 6D-2 0.00000 0.00000 0.99456 0.00000 0.00000
15 2 S 1S 0.07866 -0.02349 0.00000 0.00000 0.00000
16 2S 0.32103 -0.20916 0.00000 0.00000 0.00000
17 3S 1.58297 -0.65906 0.00000 0.00000 0.00000
18 4S -4.52905 1.41850 0.00000 0.00000 0.00000
19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 0.00000 0.00000 0.06072
21 5PZ 0.05210 0.06921 0.00000 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.22574
24 6PZ -0.11886 -0.12729 0.00000 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.29605
27 7PZ 2.16965 -0.90149 0.00000 0.00000 0.00000
28 8D 0 -0.25576 1.09003 0.00000 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.72015
31 8D+2 0.00000 0.00000 0.00000 -0.26583 0.00000
32 8D-2 0.00000 0.00000 -0.26583 0.00000 0.00000
31 32
V V
Eigenvalues -- 1.73049 2.12001
1 1 C 1S 0.00000 -0.09241
2 2S 0.00000 -0.33516
3 3S 0.00000 2.90495
4 4PX 0.00745 0.00000
5 4PY 0.00000 0.00000
6 4PZ 0.00000 0.59225
7 5PX 0.38793 0.00000
8 5PY 0.00000 0.00000
9 5PZ 0.00000 1.74135
10 6D 0 0.00000 1.46526
11 6D+1 1.13038 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000
14 6D-2 0.00000 0.00000
15 2 S 1S 0.00000 -0.02017
16 2S 0.00000 0.10290
17 3S 0.00000 -0.19015
18 4S 0.00000 -2.64578
19 5PX 0.06072 0.00000
20 5PY 0.00000 0.00000
21 5PZ 0.00000 -0.19752
22 6PX -0.22574 0.00000
23 6PY 0.00000 0.00000
24 6PZ 0.00000 1.21867
25 7PX -0.29605 0.00000
26 7PY 0.00000 0.00000
27 7PZ 0.00000 1.14683
28 8D 0 0.00000 -0.87093
29 8D+1 0.72015 0.00000
30 8D-1 0.00000 0.00000
31 8D+2 0.00000 0.00000
32 8D-2 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03929
2 2S -0.08503 0.22686
3 3S -0.11176 0.24152 0.32766
4 4PX 0.00000 0.00000 0.00000 0.07633
5 4PY 0.00000 0.00000 0.00000 0.00000 0.07633
6 4PZ 0.02485 -0.04383 -0.18231 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.04833 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.04833
9 5PZ 0.02101 -0.04693 -0.11340 0.00000 0.00000
10 6D 0 0.00012 0.00301 -0.00919 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.01337 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01337
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 S 1S -0.00110 0.00136 -0.00638 0.00000 0.00000
16 2S 0.00455 -0.00653 0.01898 0.00000 0.00000
17 3S -0.00455 -0.00131 -0.04583 0.00000 0.00000
18 4S 0.00976 -0.03361 -0.02115 0.00000 0.00000
19 5PX 0.00000 0.00000 0.00000 -0.05952 0.00000
20 5PY 0.00000 0.00000 0.00000 0.00000 -0.05952
21 5PZ -0.01511 0.03963 -0.00752 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 0.13636 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 0.13636
24 6PZ 0.03173 -0.08020 0.02383 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 0.11242 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 0.11242
27 7PZ 0.00754 -0.02467 0.03070 0.00000 0.00000
28 8D 0 -0.00929 0.01955 0.00656 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 -0.01637 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01637
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.27069
7 5PX 0.00000 0.03060
8 5PY 0.00000 0.00000 0.03060
9 5PZ 0.13207 0.00000 0.00000 0.06825
10 6D 0 0.02325 0.00000 0.00000 0.01029 0.00229
11 6D+1 0.00000 0.00847 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00847 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 S 1S 0.01119 0.00000 0.00000 0.00238 0.00179
16 2S -0.03300 0.00000 0.00000 -0.00404 -0.00614
17 3S 0.08163 0.00000 0.00000 0.02488 0.01164
18 4S -0.02812 0.00000 0.00000 -0.02558 0.00151
19 5PX 0.00000 -0.03763 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 -0.03763 0.00000 0.00000
21 5PZ 0.08888 0.00000 0.00000 0.03999 0.00799
22 6PX 0.00000 0.08634 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00000 0.08634 0.00000 0.00000
24 6PZ -0.19837 0.00000 0.00000 -0.09008 -0.01851
25 7PX 0.00000 0.07118 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00000 0.07118 0.00000 0.00000
27 7PZ -0.10701 0.00000 0.00000 -0.05156 -0.00916
28 8D 0 0.02397 0.00000 0.00000 0.00922 0.00270
29 8D+1 0.00000 -0.01037 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 -0.01037 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00234
12 6D-1 0.00000 0.00234
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.08422
16 2S 0.00000 0.00000 0.00000 0.00000 -0.31191
17 3S 0.00000 0.00000 0.00000 0.00000 0.03000
18 4S 0.00000 0.00000 0.00000 0.00000 0.04385
19 5PX -0.01032 0.00000 0.00000 0.00000 0.00000
20 5PY 0.00000 -0.01032 0.00000 0.00000 0.00000
21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00243
22 6PX 0.02389 0.00000 0.00000 0.00000 0.00000
23 6PY 0.00000 0.02389 0.00000 0.00000 0.00000
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00714
25 7PX 0.01969 0.00000 0.00000 0.00000 0.00000
26 7PY 0.00000 0.01969 0.00000 0.00000 0.00000
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00529
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00059
29 8D+1 -0.00287 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 -0.00287 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 1.15727
17 3S -0.10839 0.24988
18 4S -0.16975 0.25495 0.32664
19 5PX 0.00000 0.00000 0.00000 1.03935
20 5PY 0.00000 0.00000 0.00000 0.00000 1.03935
21 5PZ 0.01240 -0.01264 -0.06837 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.09565 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.09565
24 6PZ -0.03456 0.03764 0.16367 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.08842 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.08842
27 7PZ -0.02351 0.03484 0.10092 0.00000 0.00000
28 8D 0 -0.00132 0.00453 -0.01133 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.01281 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01281
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PZ 1.04376
22 6PX 0.00000 0.24372
23 6PY 0.00000 0.00000 0.24372
24 6PZ -0.10226 0.00000 0.00000 0.25112
25 7PX 0.00000 0.20082 0.00000 0.00000 0.16557
26 7PY 0.00000 0.00000 0.20082 0.00000 0.00000
27 7PZ -0.05967 0.00000 0.00000 0.13207 0.00000
28 8D 0 0.01432 0.00000 0.00000 -0.03142 0.00000
29 8D+1 0.00000 -0.02925 0.00000 0.00000 -0.02411
30 8D-1 0.00000 0.00000 -0.02925 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 7PY 0.16557
27 7PZ 0.00000 0.07185
28 8D 0 0.00000 -0.01520 0.00470
29 8D+1 0.00000 0.00000 0.00000 0.00351
30 8D-1 -0.02411 0.00000 0.00000 0.00000 0.00351
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32
31 8D+2 0.00000
32 8D-2 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03929
2 2S -0.08503 0.22686
3 3S -0.11176 0.24152 0.32766
4 4PX 0.00000 0.00000 0.00000 0.07633
5 4PY 0.00000 0.00000 0.00000 0.00000 0.07633
6 4PZ 0.02485 -0.04383 -0.18231 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.04833 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.04833
9 5PZ 0.02101 -0.04693 -0.11340 0.00000 0.00000
10 6D 0 0.00012 0.00301 -0.00919 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.01337 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01337
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 S 1S -0.00110 0.00136 -0.00638 0.00000 0.00000
16 2S 0.00455 -0.00653 0.01898 0.00000 0.00000
17 3S -0.00455 -0.00131 -0.04583 0.00000 0.00000
18 4S 0.00976 -0.03361 -0.02115 0.00000 0.00000
19 5PX 0.00000 0.00000 0.00000 -0.05952 0.00000
20 5PY 0.00000 0.00000 0.00000 0.00000 -0.05952
21 5PZ -0.01511 0.03963 -0.00752 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 0.13636 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 0.13636
24 6PZ 0.03173 -0.08020 0.02383 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 0.11242 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 0.11242
27 7PZ 0.00754 -0.02467 0.03070 0.00000 0.00000
28 8D 0 -0.00929 0.01955 0.00656 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 -0.01637 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01637
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.27069
7 5PX 0.00000 0.03060
8 5PY 0.00000 0.00000 0.03060
9 5PZ 0.13207 0.00000 0.00000 0.06825
10 6D 0 0.02325 0.00000 0.00000 0.01029 0.00229
11 6D+1 0.00000 0.00847 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00847 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 S 1S 0.01119 0.00000 0.00000 0.00238 0.00179
16 2S -0.03300 0.00000 0.00000 -0.00404 -0.00614
17 3S 0.08163 0.00000 0.00000 0.02488 0.01164
18 4S -0.02812 0.00000 0.00000 -0.02558 0.00151
19 5PX 0.00000 -0.03763 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 -0.03763 0.00000 0.00000
21 5PZ 0.08888 0.00000 0.00000 0.03999 0.00799
22 6PX 0.00000 0.08634 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00000 0.08634 0.00000 0.00000
24 6PZ -0.19837 0.00000 0.00000 -0.09008 -0.01851
25 7PX 0.00000 0.07118 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00000 0.07118 0.00000 0.00000
27 7PZ -0.10701 0.00000 0.00000 -0.05156 -0.00916
28 8D 0 0.02397 0.00000 0.00000 0.00922 0.00270
29 8D+1 0.00000 -0.01037 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 -0.01037 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00234
12 6D-1 0.00000 0.00234
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.08422
16 2S 0.00000 0.00000 0.00000 0.00000 -0.31191
17 3S 0.00000 0.00000 0.00000 0.00000 0.03000
18 4S 0.00000 0.00000 0.00000 0.00000 0.04385
19 5PX -0.01032 0.00000 0.00000 0.00000 0.00000
20 5PY 0.00000 -0.01032 0.00000 0.00000 0.00000
21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00243
22 6PX 0.02389 0.00000 0.00000 0.00000 0.00000
23 6PY 0.00000 0.02389 0.00000 0.00000 0.00000
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00714
25 7PX 0.01969 0.00000 0.00000 0.00000 0.00000
26 7PY 0.00000 0.01969 0.00000 0.00000 0.00000
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00529
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00059
29 8D+1 -0.00287 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 -0.00287 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 1.15727
17 3S -0.10839 0.24988
18 4S -0.16975 0.25495 0.32664
19 5PX 0.00000 0.00000 0.00000 1.03935
20 5PY 0.00000 0.00000 0.00000 0.00000 1.03935
21 5PZ 0.01240 -0.01264 -0.06837 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.09565 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.09565
24 6PZ -0.03456 0.03764 0.16367 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.08842 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.08842
27 7PZ -0.02351 0.03484 0.10092 0.00000 0.00000
28 8D 0 -0.00132 0.00453 -0.01133 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.01281 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01281
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PZ 1.04376
22 6PX 0.00000 0.24372
23 6PY 0.00000 0.00000 0.24372
24 6PZ -0.10226 0.00000 0.00000 0.25112
25 7PX 0.00000 0.20082 0.00000 0.00000 0.16557
26 7PY 0.00000 0.00000 0.20082 0.00000 0.00000
27 7PZ -0.05967 0.00000 0.00000 0.13207 0.00000
28 8D 0 0.01432 0.00000 0.00000 -0.03142 0.00000
29 8D+1 0.00000 -0.02925 0.00000 0.00000 -0.02411
30 8D-1 0.00000 0.00000 -0.02925 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 7PY 0.16557
27 7PZ 0.00000 0.07185
28 8D 0 0.00000 -0.01520 0.00470
29 8D+1 0.00000 0.00000 0.00000 0.00351
30 8D-1 -0.02411 0.00000 0.00000 0.00000 0.00351
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32
31 8D+2 0.00000
32 8D-2 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.07857
2 2S -0.03506 0.45372
3 3S -0.04015 0.38664 0.65532
4 4PX 0.00000 0.00000 0.00000 0.15267
5 4PY 0.00000 0.00000 0.00000 0.00000 0.15267
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.05130 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.05130
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 S 1S 0.00000 0.00000 -0.00015 0.00000 0.00000
16 2S 0.00000 -0.00022 0.00318 0.00000 0.00000
17 3S -0.00014 -0.00043 -0.03042 0.00000 0.00000
18 4S 0.00096 -0.01952 -0.02162 0.00000 0.00000
19 5PX 0.00000 0.00000 0.00000 -0.00070 0.00000
20 5PY 0.00000 0.00000 0.00000 0.00000 -0.00070
21 5PZ 0.00000 -0.00155 0.00050 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 0.02453 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 0.02453
24 6PZ -0.00209 0.04109 -0.01358 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 0.04289 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 0.04289
27 7PZ -0.00165 0.02528 -0.03770 0.00000 0.00000
28 8D 0 -0.00134 0.01226 0.00225 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.00683 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00683
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.54138
7 5PX 0.00000 0.06120
8 5PY 0.00000 0.00000 0.06120
9 5PZ 0.14020 0.00000 0.00000 0.13650
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00458
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 S 1S 0.00008 0.00000 0.00000 0.00013 0.00004
16 2S -0.00241 0.00000 0.00000 -0.00149 -0.00119
17 3S 0.03643 0.00000 0.00000 0.02713 0.00624
18 4S -0.01230 0.00000 0.00000 -0.03067 0.00043
19 5PX 0.00000 -0.00218 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 -0.00218 0.00000 0.00000
21 5PZ -0.00681 0.00000 0.00000 -0.00329 -0.00136
22 6PX 0.00000 0.04255 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00000 0.04255 0.00000 0.00000
24 6PZ 0.12529 0.00000 0.00000 0.04267 0.01136
25 7PX 0.00000 0.07652 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00000 0.07652 0.00000 0.00000
27 7PZ 0.03793 0.00000 0.00000 0.01319 -0.00021
28 8D 0 0.01479 0.00000 0.00000 -0.00012 0.00091
29 8D+1 0.00000 0.00511 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 0.00511 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00469
12 6D-1 0.00000 0.00469
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 S 1S 0.00000 0.00000 0.00000 0.00000 2.16844
16 2S 0.00000 0.00000 0.00000 0.00000 -0.16952
17 3S 0.00000 0.00000 0.00000 0.00000 -0.00275
18 4S 0.00000 0.00000 0.00000 0.00000 0.00381
19 5PX -0.00054 0.00000 0.00000 0.00000 0.00000
20 5PY 0.00000 -0.00054 0.00000 0.00000 0.00000
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 6PX 0.01054 0.00000 0.00000 0.00000 0.00000
23 6PY 0.00000 0.01054 0.00000 0.00000 0.00000
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 7PX 0.00780 0.00000 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00780 0.00000 0.00000 0.00000
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 8D+1 0.00217 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00217 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 2.31454
17 3S -0.03717 0.49976
18 4S -0.10083 0.43188 0.65328
19 5PX 0.00000 0.00000 0.00000 2.07870
20 5PY 0.00000 0.00000 0.00000 0.00000 2.07870
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.06342 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.06342
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.01579 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.01579
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PZ 2.08753
22 6PX 0.00000 0.48744
23 6PY 0.00000 0.00000 0.48744
24 6PZ -0.06780 0.00000 0.00000 0.50225
25 7PX 0.00000 0.25095 0.00000 0.00000 0.33113
26 7PY 0.00000 0.00000 0.25095 0.00000 0.00000
27 7PZ -0.01066 0.00000 0.00000 0.16504 0.00000
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 7PY 0.33113
27 7PZ 0.00000 0.14370
28 8D 0 0.00000 0.00000 0.00940
29 8D+1 0.00000 0.00000 0.00000 0.00702
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00702
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32
31 8D+2 0.00000
32 8D-2 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99912 0.99956 0.99956 0.00000
2 2S 0.86221 0.43111 0.43111 0.00000
3 3S 0.90427 0.45214 0.45214 0.00000
4 4PX 0.27752 0.13876 0.13876 0.00000
5 4PY 0.27752 0.13876 0.13876 0.00000
6 4PZ 0.87458 0.43729 0.43729 0.00000
7 5PX 0.23451 0.11726 0.11726 0.00000
8 5PY 0.23451 0.11726 0.11726 0.00000
9 5PZ 0.32424 0.16212 0.16212 0.00000
10 6D 0 0.02081 0.01040 0.01040 0.00000
11 6D+1 0.02466 0.01233 0.01233 0.00000
12 6D-1 0.02466 0.01233 0.01233 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 S 1S 2.00009 1.00004 1.00004 0.00000
16 2S 2.00489 1.00244 1.00244 0.00000
17 3S 0.93053 0.46527 0.46527 0.00000
18 4S 0.90542 0.45271 0.45271 0.00000
19 5PX 1.99607 0.99804 0.99804 0.00000
20 5PY 1.99607 0.99804 0.99804 0.00000
21 5PZ 1.99657 0.99829 0.99829 0.00000
22 6PX 0.75259 0.37629 0.37629 0.00000
23 6PY 0.75259 0.37629 0.37629 0.00000
24 6PZ 0.80422 0.40211 0.40211 0.00000
25 7PX 0.69352 0.34676 0.34676 0.00000
26 7PY 0.69352 0.34676 0.34676 0.00000
27 7PZ 0.33492 0.16746 0.16746 0.00000
28 8D 0 0.03815 0.01907 0.01907 0.00000
29 8D+1 0.02113 0.01057 0.01057 0.00000
30 8D-1 0.02113 0.01057 0.01057 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 C 5.415647 0.642959
2 S 0.642959 15.298435
Atomic-Atomic Spin Densities.
1 2
1 C 0.000000 0.000000
2 S 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.058606 0.000000
2 S 0.058606 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C -0.058606 0.000000
2 S 0.058606 0.000000
Electronic spatial extent (au): <R**2>= 79.5858
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 1.4267 Tot= 1.4267
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -18.4180 YY= -18.4180 ZZ= -20.4420
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.6746 YY= 0.6746 ZZ= -1.3493
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 12.2871 XYY= 0.0000
XXY= 0.0000 XXZ= 1.4266 XZZ= 0.0000 YZZ= 0.0000
YYZ= 1.4266 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -22.3447 YYYY= -22.3447 ZZZZ= -94.8322 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.4482 XXZZ= -17.0503 YYZZ= -17.0503
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 3.296771483090D+01 E-N=-1.100698555433D+03 KE= 4.353061060875D+02
Symmetry A1 KE= 3.589139714175D+02
Symmetry A2 KE= 6.287652129382D-51
Symmetry B1 KE= 3.819606733502D+01
Symmetry B2 KE= 3.819606733502D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -91.998040 121.176798
2 O -11.359782 16.045808
3 O -9.006391 18.707245
4 O -6.687225 17.581915
5 O -6.684992 17.589032
6 O -6.684992 17.589032
7 O -1.101468 2.182543
8 O -0.690254 2.135839
9 O -0.467958 1.626837
10 O -0.459953 1.509002
11 O -0.459953 1.509002
12 V 0.069021 1.241045
13 V 0.069021 1.241045
14 V 0.273878 1.262506
15 V 0.543097 1.544479
16 V 0.626429 2.190744
17 V 0.626429 2.190744
18 V 0.659811 2.493194
19 V 0.736465 2.871034
20 V 0.754403 2.458650
21 V 0.754403 2.458650
22 V 0.775833 1.648664
23 V 0.775833 1.648664
24 V 0.856274 2.044360
25 V 0.856274 2.044360
26 V 1.069392 2.519548
27 V 1.403748 3.023976
28 V 1.414359 1.981877
29 V 1.414359 1.981877
30 V 1.730487 2.469990
31 V 1.730487 2.469990
32 V 2.120011 3.882253
Total kinetic energy from orbitals= 4.353061060875D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 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 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:53:17 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1S1\LOOS\25-Mar-2019\0\
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\S,1,1.54093216\\Vers
ion=ES64L-G09RevD.01\State=1-SG\HF=-435.3295162\MP2=-435.5732382\MP3=-
435.5835934\PUHF=-435.3295162\PMP2-0=-435.5732382\MP4SDQ=-435.5919652\
CCSD=-435.5902928\CCSD(T)=-435.604642\RMSD=2.348e-09\PG=C*V [C*(C1S1)]
\\@
MICRO CREDO - NEVER TRUST A COMPUTER BIGGER
BIGGER THAN YOU CAN LIFT.
Job cpu time: 0 days 0 hours 0 minutes 9.5 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:53:17 2019.
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