loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
aec2656ac8
srDFT_G2/Ref/Molecules/g09/VDZ/SO.out

1474 lines
83 KiB
Plaintext
Raw Normal View History

VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=SO.inp
Output=SO.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40016.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40017.
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
26-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 Tue Mar 26 00:05:27 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
O
S 1 OS
Variables:
OS 1.49682
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 16 32
AtmWgt= 15.9949146 31.9720718
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 8.0000000 16.0000000
Leave Link 101 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
2 16 0 0.000000 0.000000 1.496819
---------------------------------------------------------------------
Stoichiometry OS(3)
Framework group C*V[C*(OS)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 -0.997879
2 16 0 0.000000 0.000000 0.498940
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 21.1576932 21.1576932
Leave Link 202 at Tue Mar 26 00:05:28 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 O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.885718729256
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.885718729256
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.885718729256
0.3023000000D+00 0.1000000000D+01
Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -1.885718729256
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -1.885718729256
0.2753000000D+00 0.1000000000D+01
Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -1.885718729256
0.1185000000D+01 0.1000000000D+01
Atom S2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 0.942859364628
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 0.942859364628
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 0.942859364628
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 0.942859364628
0.1570000000D+00 0.1000000000D+01
Atom S2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 0.942859364628
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 0.942859364628
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 0.942859364628
0.1407000000D+00 0.1000000000D+01
Atom S2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.942859364628
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
13 alpha electrons 11 beta electrons
nuclear repulsion energy 45.2524186187 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 32 RedAO= T EigKep= 6.45D-02 NBF= 16 2 7 7
NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7
Leave Link 302 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:05:28 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= -471.923506441399
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI)
(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
(SG)
The electronic state of the initial guess is 3-SG.
Leave Link 401 at Tue Mar 26 00:05:28 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=1014010.
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= -472.240329005164
DIIS: error= 6.06D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -472.240329005164 IErMin= 1 ErrMin= 6.06D-02
ErrMax= 6.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-01 BMatP= 1.49D-01
IDIUse=3 WtCom= 3.94D-01 WtEn= 6.06D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.326 Goal= None Shift= 0.000
GapD= 0.326 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.45D-02 MaxDP=1.75D-01 OVMax= 1.22D-01
Cycle 2 Pass 1 IDiag 1:
E= -472.264675549316 Delta-E= -0.024346544152 Rises=F Damp=T
DIIS: error= 3.00D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -472.264675549316 IErMin= 2 ErrMin= 3.00D-02
ErrMax= 3.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-02 BMatP= 1.49D-01
IDIUse=3 WtCom= 7.00D-01 WtEn= 3.00D-01
Coeff-Com: 0.130D+00 0.870D+00
Coeff-En: 0.283D+00 0.717D+00
Coeff: 0.176D+00 0.824D+00
Gap= 0.318 Goal= None Shift= 0.000
RMSDP=3.13D-03 MaxDP=3.70D-02 DE=-2.43D-02 OVMax= 6.28D-02
Cycle 3 Pass 1 IDiag 1:
E= -472.328925178258 Delta-E= -0.064249628942 Rises=F Damp=F
DIIS: error= 1.03D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -472.328925178258 IErMin= 3 ErrMin= 1.03D-02
ErrMax= 1.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-03 BMatP= 2.27D-02
IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01
Coeff-Com: -0.111D+00 0.193D+00 0.918D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.999D-01 0.173D+00 0.927D+00
Gap= 0.311 Goal= None Shift= 0.000
RMSDP=1.54D-03 MaxDP=1.51D-02 DE=-6.42D-02 OVMax= 9.94D-03
Cycle 4 Pass 1 IDiag 1:
E= -472.332365968985 Delta-E= -0.003440790727 Rises=F Damp=F
DIIS: error= 1.51D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -472.332365968985 IErMin= 4 ErrMin= 1.51D-03
ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 3.52D-03
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02
Coeff-Com: 0.340D-01-0.567D-01-0.162D+00 0.118D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.335D-01-0.558D-01-0.159D+00 0.118D+01
Gap= 0.313 Goal= None Shift= 0.000
RMSDP=3.40D-04 MaxDP=3.05D-03 DE=-3.44D-03 OVMax= 2.85D-03
Cycle 5 Pass 1 IDiag 1:
E= -472.332464030405 Delta-E= -0.000098061420 Rises=F Damp=F
DIIS: error= 7.95D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -472.332464030405 IErMin= 5 ErrMin= 7.95D-04
ErrMax= 7.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 7.34D-05
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.95D-03
Coeff-Com: -0.884D-03-0.190D-02 0.860D-01-0.287D+00 0.120D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.877D-03-0.188D-02 0.854D-01-0.285D+00 0.120D+01
Gap= 0.313 Goal= None Shift= 0.000
RMSDP=1.52D-04 MaxDP=1.58D-03 DE=-9.81D-05 OVMax= 2.04D-03
Cycle 6 Pass 1 IDiag 1:
E= -472.332497494252 Delta-E= -0.000033463847 Rises=F Damp=F
DIIS: error= 4.18D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -472.332497494252 IErMin= 6 ErrMin= 4.18D-04
ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-06 BMatP= 3.08D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03
Coeff-Com: 0.232D-02-0.421D-02 0.765D-02-0.263D-01-0.467D+00 0.149D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.231D-02-0.419D-02 0.761D-02-0.262D-01-0.465D+00 0.149D+01
Gap= 0.313 Goal= None Shift= 0.000
RMSDP=1.29D-04 MaxDP=1.15D-03 DE=-3.35D-05 OVMax= 1.49D-03
Cycle 7 Pass 1 IDiag 1:
E= -472.332511248979 Delta-E= -0.000013754727 Rises=F Damp=F
DIIS: error= 2.83D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -472.332511248979 IErMin= 7 ErrMin= 2.83D-04
ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 8.26D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03
Coeff-Com: 0.243D-02-0.419D-02 0.278D-02 0.222D-01-0.243D+00-0.304D-01
Coeff-Com: 0.125D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.243D-02-0.417D-02 0.277D-02 0.221D-01-0.242D+00-0.303D-01
Coeff: 0.125D+01
Gap= 0.313 Goal= None Shift= 0.000
RMSDP=8.89D-05 MaxDP=7.11D-04 DE=-1.38D-05 OVMax= 9.51D-04
Cycle 8 Pass 1 IDiag 1:
E= -472.332516780029 Delta-E= -0.000005531050 Rises=F Damp=F
DIIS: error= 1.76D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -472.332516780029 IErMin= 8 ErrMin= 1.76D-04
ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 4.18D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03
Coeff-Com: 0.115D-02-0.251D-02 0.442D-02 0.190D-02 0.746D-02-0.895D-01
Coeff-Com: -0.270D+00 0.135D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.115D-02-0.250D-02 0.441D-02 0.190D-02 0.745D-02-0.893D-01
Coeff: -0.269D+00 0.135D+01
Gap= 0.313 Goal= None Shift= 0.000
RMSDP=5.04D-05 MaxDP=3.72D-04 DE=-5.53D-06 OVMax= 5.09D-04
Cycle 9 Pass 1 IDiag 1:
E= -472.332518374163 Delta-E= -0.000001594134 Rises=F Damp=F
DIIS: error= 7.92D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -472.332518374163 IErMin= 9 ErrMin= 7.92D-05
ErrMax= 7.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 1.37D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.199D-03-0.318D-03-0.417D-03 0.353D-02-0.408D-01 0.103D+00
Coeff-Com: 0.657D-01-0.936D+00 0.180D+01
Coeff: 0.199D-03-0.318D-03-0.417D-03 0.353D-02-0.408D-01 0.103D+00
Coeff: 0.657D-01-0.936D+00 0.180D+01
Gap= 0.313 Goal= None Shift= 0.000
RMSDP=2.73D-05 MaxDP=1.93D-04 DE=-1.59D-06 OVMax= 2.56D-04
Cycle 10 Pass 1 IDiag 1:
E= -472.332518687359 Delta-E= -0.000000313196 Rises=F Damp=F
DIIS: error= 1.19D-05 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -472.332518687359 IErMin=10 ErrMin= 1.19D-05
ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-09 BMatP= 2.70D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.262D-04-0.514D-04-0.176D-04 0.620D-04 0.970D-03-0.120D-01
Coeff-Com: 0.184D-01 0.551D-01-0.304D+00 0.124D+01
Coeff: 0.262D-04-0.514D-04-0.176D-04 0.620D-04 0.970D-03-0.120D-01
Coeff: 0.184D-01 0.551D-01-0.304D+00 0.124D+01
Gap= 0.313 Goal= None Shift= 0.000
RMSDP=4.16D-06 MaxDP=2.99D-05 DE=-3.13D-07 OVMax= 3.75D-05
Cycle 11 Pass 1 IDiag 1:
E= -472.332518694030 Delta-E= -0.000000006671 Rises=F Damp=F
DIIS: error= 1.28D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -472.332518694030 IErMin=11 ErrMin= 1.28D-06
ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-11 BMatP= 5.94D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.508D-05 0.632D-05 0.633D-04-0.960D-04 0.714D-03-0.296D-03
Coeff-Com: -0.529D-02 0.177D-01 0.320D-02-0.294D+00 0.128D+01
Coeff: -0.508D-05 0.632D-05 0.633D-04-0.960D-04 0.714D-03-0.296D-03
Coeff: -0.529D-02 0.177D-01 0.320D-02-0.294D+00 0.128D+01
Gap= 0.313 Goal= None Shift= 0.000
RMSDP=3.82D-07 MaxDP=3.35D-06 DE=-6.67D-09 OVMax= 2.97D-06
Cycle 12 Pass 1 IDiag 1:
E= -472.332518694087 Delta-E= -0.000000000056 Rises=F Damp=F
DIIS: error= 9.65D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -472.332518694087 IErMin=12 ErrMin= 9.65D-08
ErrMax= 9.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-13 BMatP= 6.21D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.197D-06 0.407D-07-0.918D-05 0.565D-05-0.452D-04 0.268D-04
Coeff-Com: 0.277D-03-0.223D-02 0.370D-02 0.163D-01-0.108D+00 0.109D+01
Coeff: 0.197D-06 0.407D-07-0.918D-05 0.565D-05-0.452D-04 0.268D-04
Coeff: 0.277D-03-0.223D-02 0.370D-02 0.163D-01-0.108D+00 0.109D+01
Gap= 0.313 Goal= None Shift= 0.000
RMSDP=1.35D-08 MaxDP=1.64D-07 DE=-5.64D-11 OVMax= 7.39D-08
Cycle 13 Pass 1 IDiag 1:
E= -472.332518694087 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.15D-08 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=12 EnMin= -472.332518694087 IErMin=13 ErrMin= 1.15D-08
ErrMax= 1.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-15 BMatP= 3.29D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.479D-08-0.216D-07 0.483D-06 0.599D-06-0.487D-05 0.821D-05
Coeff-Com: 0.643D-04-0.297D-04-0.307D-03 0.251D-02-0.904D-02-0.126D+00
Coeff-Com: 0.113D+01
Coeff: 0.479D-08-0.216D-07 0.483D-06 0.599D-06-0.487D-05 0.821D-05
Coeff: 0.643D-04-0.297D-04-0.307D-03 0.251D-02-0.904D-02-0.126D+00
Coeff: 0.113D+01
Gap= 0.313 Goal= None Shift= 0.000
RMSDP=8.27D-09 MaxDP=6.09D-08 DE= 0.00D+00 OVMax= 8.24D-08
SCF Done: E(ROHF) = -472.332518694 A.U. after 13 cycles
NFock= 13 Conv=0.83D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 4.722872972065D+02 PE=-1.214705133923D+03 EE= 2.248328994038D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Tue Mar 26 00:05:29 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>= 1.0000 <S**2>= 2.0000 S= 1.0000
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 3.12D-04
Largest core mixing into a valence orbital is 1.72D-04
Largest valence mixing into a core orbital is 3.53D-04
Largest core mixing into a valence orbital is 1.98D-04
Range of M.O.s used for correlation: 7 32
NBasis= 32 NAE= 13 NBE= 11 NFC= 6 NFV= 0
NROrb= 26 NOA= 7 NOB= 5 NVA= 19 NVB= 21
Singles contribution to E2= -0.8185998388D-02
Leave Link 801 at Tue Mar 26 00:05:29 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 7 LenV= 33357441
LASXX= 12179 LTotXX= 12179 LenRXX= 12179
LTotAB= 15045 MaxLAS= 108290 LenRXY= 108290
NonZer= 116480 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 841365
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 7.
(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= 33357441
LASXX= 9480 LTotXX= 9480 LenRXX= 77350
LTotAB= 6190 MaxLAS= 77350 LenRXY= 6190
NonZer= 83200 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 804436
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 = 0.1257873526D-01 E2= -0.4142105991D-01
alpha-beta T2 = 0.7497156267D-01 E2= -0.2187862405D+00
beta-beta T2 = 0.2523391860D-01 E2= -0.5073850566D-01
ANorm= 0.1057431396D+01
E2 = -0.3191318045D+00 EUMP2 = -0.47265165049858D+03
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.47233251869D+03 E(PMP2)= -0.47265165050D+03
Leave Link 804 at Tue Mar 26 00:05:29 2019, MaxMem= 33554432 cpu: 0.3
(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= 102
NAB= 35 NAA= 21 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
MP4(R+Q)= -0.21915433D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 8.1406265D-02 conv= 1.00D-05.
RLE energy= -0.3137526973
E3= 0.75589422D-02 EROMP3= -0.47264409156D+03
E4(SDQ)= -0.10870373D-01 ROMP4(SDQ)= -0.47265496193D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.31365126 E(Corr)= -472.64616996
NORM(A)= 0.10547726D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 5.0456415D-01 conv= 1.00D-05.
RLE energy= -0.3120606275
DE(Corr)= -0.30543053 E(CORR)= -472.63794923 Delta= 8.22D-03
NORM(A)= 0.10537869D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 3.9420128D-01 conv= 1.00D-05.
RLE energy= -0.3159886633
DE(Corr)= -0.30825949 E(CORR)= -472.64077818 Delta=-2.83D-03
NORM(A)= 0.10560361D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 2.3930176D-01 conv= 1.00D-05.
RLE energy= -0.3198652775
DE(Corr)= -0.31244460 E(CORR)= -472.64496329 Delta=-4.19D-03
NORM(A)= 0.10626449D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 6.9251226D-02 conv= 1.00D-05.
RLE energy= -0.3193925178
DE(Corr)= -0.32106016 E(CORR)= -472.65357886 Delta=-8.62D-03
NORM(A)= 0.10616417D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 8.4514226D-03 conv= 1.00D-05.
RLE energy= -0.3194042130
DE(Corr)= -0.31920002 E(CORR)= -472.65171872 Delta= 1.86D-03
NORM(A)= 0.10621030D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 2.2937427D-03 conv= 1.00D-05.
RLE energy= -0.3193750304
DE(Corr)= -0.31939067 E(CORR)= -472.65190937 Delta=-1.91D-04
NORM(A)= 0.10621493D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 8.4945236D-04 conv= 1.00D-05.
RLE energy= -0.3193884114
DE(Corr)= -0.31939282 E(CORR)= -472.65191152 Delta=-2.15D-06
NORM(A)= 0.10621599D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 2.4208449D-04 conv= 1.00D-05.
RLE energy= -0.3193863140
DE(Corr)= -0.31938502 E(CORR)= -472.65190372 Delta= 7.80D-06
NORM(A)= 0.10621600D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 8.7050103D-05 conv= 1.00D-05.
RLE energy= -0.3193871493
DE(Corr)= -0.31938667 E(CORR)= -472.65190536 Delta=-1.64D-06
NORM(A)= 0.10621605D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 3.0020394D-05 conv= 1.00D-05.
RLE energy= -0.3193868892
DE(Corr)= -0.31938670 E(CORR)= -472.65190540 Delta=-3.69D-08
NORM(A)= 0.10621608D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 1.0631766D-05 conv= 1.00D-05.
RLE energy= -0.3193870442
DE(Corr)= -0.31938706 E(CORR)= -472.65190575 Delta=-3.52D-07
NORM(A)= 0.10621609D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 3.9572811D-06 conv= 1.00D-05.
RLE energy= -0.3193870376
DE(Corr)= -0.31938701 E(CORR)= -472.65190570 Delta= 4.83D-08
NORM(A)= 0.10621610D+01
CI/CC converged in 13 iterations to DelEn= 4.83D-08 Conv= 1.00D-07 ErrA1= 3.96D-06 Conv= 1.00D-05
Largest amplitude= 8.96D-02
Time for triples= 6.85 seconds.
T4(CCSD)= -0.11229554D-01
T5(CCSD)= 0.63778344D-03
CCSD(T)= -0.47266249747D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:05:55 2019, MaxMem= 33554432 cpu: 10.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI)
(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
(SG)
The electronic state is 3-SG.
Alpha occ. eigenvalues -- -92.06736 -20.63484 -9.06535 -6.75214 -6.75214
Alpha occ. eigenvalues -- -6.74303 -1.43618 -0.94518 -0.65011 -0.65011
Alpha occ. eigenvalues -- -0.62497 -0.40907 -0.40907
Alpha virt. eigenvalues -- 0.17817 0.60553 0.61692 0.61692 0.69107
Alpha virt. eigenvalues -- 0.71812 0.71812 0.80027 0.80027 1.01015
Alpha virt. eigenvalues -- 1.23873 1.23873 1.41232 1.91575 2.88400
Alpha virt. eigenvalues -- 2.88400 3.05176 3.05176 3.56685
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -92.06736 -20.63484 -9.06535 -6.75214 -6.75214
1 1 O 1S 0.00001 0.99726 -0.00014 0.00051 0.00000
2 2S 0.00001 0.01504 0.00039 -0.00081 0.00000
3 3S -0.00005 -0.00484 -0.00091 0.00036 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00011
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ -0.00002 0.00153 0.00007 -0.00109 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.00012
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ -0.00008 -0.00162 -0.00169 0.00039 0.00000
10 6D 0 -0.00005 -0.00009 -0.00056 -0.00050 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00010
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 1.00126 0.00000 -0.27510 -0.00187 0.00000
16 2S -0.00450 -0.00004 1.03522 0.00697 0.00000
17 3S 0.00073 -0.00007 0.03295 -0.00127 0.00000
18 4S -0.00033 0.00179 -0.00872 -0.00017 0.00000
19 5PX 0.00000 0.00000 0.00000 0.00000 0.99658
20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PZ -0.00006 0.00001 -0.00593 0.99619 0.00000
22 6PX 0.00000 0.00000 0.00000 0.00000 0.01026
23 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 6PZ -0.00003 -0.00042 -0.00199 0.01137 0.00000
25 7PX 0.00000 0.00000 0.00000 0.00000 -0.00029
26 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
27 7PZ -0.00002 -0.00123 -0.00013 -0.00035 0.00000
28 8D 0 0.00003 0.00017 0.00103 -0.00084 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00026
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
6 7 8 9 10
O O O O O
Eigenvalues -- -6.74303 -1.43618 -0.94518 -0.65011 -0.65011
1 1 O 1S 0.00000 -0.19511 0.10605 0.04174 0.00000
2 2S 0.00000 0.41727 -0.23287 -0.09097 0.00000
3 3S 0.00000 0.42328 -0.34586 -0.17902 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00011 0.00000 0.00000 0.00000 0.49043
6 4PZ 0.00000 0.12239 0.22167 0.46065 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.00012 0.00000 0.00000 0.00000 0.35120
9 5PZ 0.00000 0.04962 0.11581 0.30894 0.00000
10 6D 0 0.00000 0.01706 0.01348 0.02299 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00010 0.00000 0.00000 0.00000 0.02874
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 0.03340 0.06886 -0.02069 0.00000
16 2S 0.00000 -0.11997 -0.24504 0.09381 0.00000
17 3S 0.00000 0.21019 0.46958 -0.11178 0.00000
18 4S 0.00000 0.11021 0.42795 -0.35737 0.00000
19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 5PY 0.99658 0.00000 0.00000 0.00000 -0.15087
21 5PZ 0.00000 0.07991 -0.02291 0.18415 0.00000
22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 6PY 0.01026 0.00000 0.00000 0.00000 0.34332
24 6PZ 0.00000 -0.14941 0.04625 -0.42462 0.00000
25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
26 7PY -0.00029 0.00000 0.00000 0.00000 0.24664
27 7PZ 0.00000 -0.01758 0.05747 -0.16065 0.00000
28 8D 0 0.00000 0.05780 -0.00051 0.07564 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 8D-1 -0.00026 0.00000 0.00000 0.00000 -0.07362
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 O O V V
Eigenvalues -- -0.62497 -0.40907 -0.40907 0.17817 0.60553
1 1 O 1S 0.00000 0.00000 0.00000 -0.07528 0.01268
2 2S 0.00000 0.00000 0.00000 0.08802 -0.03894
3 3S 0.00000 0.00000 0.00000 0.86392 -0.23095
4 4PX 0.49043 0.00000 -0.41309 0.00000 0.00000
5 4PY 0.00000 -0.41309 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.27687 0.07502
7 5PX 0.35120 0.00000 -0.36772 0.00000 0.00000
8 5PY 0.00000 -0.36772 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.50218 -0.09957
10 6D 0 0.00000 0.00000 0.00000 0.00986 -0.02809
11 6D+1 0.02874 0.00000 -0.00509 0.00000 0.00000
12 6D-1 0.00000 -0.00509 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 -0.01543 -0.10499
16 2S 0.00000 0.00000 0.00000 0.10903 -0.21217
17 3S 0.00000 0.00000 0.00000 -0.03204 -1.77629
18 4S 0.00000 0.00000 0.00000 -0.74184 1.96227
19 5PX -0.15087 0.00000 -0.21791 0.00000 0.00000
20 5PY 0.00000 -0.21791 0.00000 0.00000 0.00000
21 5PZ 0.00000 0.00000 0.00000 -0.11073 0.09057
22 6PX 0.34332 0.00000 0.53583 0.00000 0.00000
23 6PY 0.00000 0.53583 0.00000 0.00000 0.00000
24 6PZ 0.00000 0.00000 0.00000 0.23373 -0.36532
25 7PX 0.24664 0.00000 0.48582 0.00000 0.00000
26 7PY 0.00000 0.48582 0.00000 0.00000 0.00000
27 7PZ 0.00000 0.00000 0.00000 1.14683 0.17609
28 8D 0 0.00000 0.00000 0.00000 0.17554 -0.07295
29 8D+1 -0.07362 0.00000 0.07844 0.00000 0.00000
30 8D-1 0.00000 0.07844 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 -- 0.61692 0.61692 0.69107 0.71812 0.71812
1 1 O 1S 0.00000 0.00000 -0.00610 0.00000 0.00000
2 2S 0.00000 0.00000 -0.09203 0.00000 0.00000
3 3S 0.00000 0.00000 0.77499 0.00000 0.00000
4 4PX 0.00744 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00744 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 -0.32829 0.00000 0.00000
7 5PX -0.09976 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 -0.09976 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.16613 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.06828 0.00000 0.00000
11 6D+1 -0.03025 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.03025 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.02554 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.02554
15 2 S 1S 0.00000 0.00000 0.03478 0.00000 0.00000
16 2S 0.00000 0.00000 0.08246 0.00000 0.00000
17 3S 0.00000 0.00000 0.59918 0.00000 0.00000
18 4S 0.00000 0.00000 -0.88419 0.00000 0.00000
19 5PX 0.29391 0.00000 0.00000 0.00000 0.00000
20 5PY 0.00000 0.29391 0.00000 0.00000 0.00000
21 5PZ 0.00000 0.00000 0.29162 0.00000 0.00000
22 6PX -1.19091 0.00000 0.00000 0.00000 0.00000
23 6PY 0.00000 -1.19091 0.00000 0.00000 0.00000
24 6PZ 0.00000 0.00000 -1.11431 0.00000 0.00000
25 7PX 1.20389 0.00000 0.00000 0.00000 0.00000
26 7PY 0.00000 1.20389 0.00000 0.00000 0.00000
27 7PZ 0.00000 0.00000 1.34306 0.00000 0.00000
28 8D 0 0.00000 0.00000 -0.36617 0.00000 0.00000
29 8D+1 0.17455 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.17455 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.99850 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.99850
21 22 23 24 25
V V V V V
Eigenvalues -- 0.80027 0.80027 1.01015 1.23873 1.23873
1 1 O 1S 0.00000 0.00000 -0.09354 0.00000 0.00000
2 2S 0.00000 0.00000 0.31541 0.00000 0.00000
3 3S 0.00000 0.00000 0.80833 0.00000 0.00000
4 4PX 0.32497 0.00000 0.00000 0.00000 -0.91764
5 4PY 0.00000 0.32497 0.00000 -0.91764 0.00000
6 4PZ 0.00000 0.00000 -0.28370 0.00000 0.00000
7 5PX 0.12142 0.00000 0.00000 0.00000 1.23642
8 5PY 0.00000 0.12142 0.00000 1.23642 0.00000
9 5PZ 0.00000 0.00000 1.46129 0.00000 0.00000
10 6D 0 0.00000 0.00000 -0.02129 0.00000 0.00000
11 6D+1 -0.04602 0.00000 0.00000 0.00000 -0.05713
12 6D-1 0.00000 -0.04602 0.00000 -0.05713 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 -0.01035 0.00000 0.00000
16 2S 0.00000 0.00000 0.03529 0.00000 0.00000
17 3S 0.00000 0.00000 -0.10385 0.00000 0.00000
18 4S 0.00000 0.00000 -0.94548 0.00000 0.00000
19 5PX -0.05236 0.00000 0.00000 0.00000 -0.00692
20 5PY 0.00000 -0.05236 0.00000 -0.00692 0.00000
21 5PZ 0.00000 0.00000 -0.13408 0.00000 0.00000
22 6PX 0.23107 0.00000 0.00000 0.00000 0.03727
23 6PY 0.00000 0.23107 0.00000 0.03727 0.00000
24 6PZ 0.00000 0.00000 0.69508 0.00000 0.00000
25 7PX -0.31230 0.00000 0.00000 0.00000 -0.39353
26 7PY 0.00000 -0.31230 0.00000 -0.39353 0.00000
27 7PZ 0.00000 0.00000 0.42064 0.00000 0.00000
28 8D 0 0.00000 0.00000 -0.90635 0.00000 0.00000
29 8D+1 0.97666 0.00000 0.00000 0.00000 0.33058
30 8D-1 0.00000 0.97666 0.00000 0.33058 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
V V V V V
Eigenvalues -- 1.41232 1.91575 2.88400 2.88400 3.05176
1 1 O 1S -0.02809 0.00622 0.00000 0.00000 0.00000
2 2S 0.05304 -1.82514 0.00000 0.00000 0.00000
3 3S 0.51920 3.07701 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 -0.08028
6 4PZ 0.94169 -0.08752 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 0.20832
9 5PZ -0.60001 1.06740 0.00000 0.00000 0.00000
10 6D 0 0.03002 -0.17678 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 1.02964
13 6D+2 0.00000 0.00000 1.00074 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 1.00074 0.00000
15 2 S 1S 0.01113 0.00644 0.00000 0.00000 0.00000
16 2S 0.13233 0.09609 0.00000 0.00000 0.00000
17 3S 0.37545 0.21033 0.00000 0.00000 0.00000
18 4S -0.46930 -1.51690 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 0.03316
21 5PZ -0.05523 -0.04396 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 -0.10203
24 6PZ 0.02845 0.38852 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 -0.09418
27 7PZ 0.34738 1.00831 0.00000 0.00000 0.00000
28 8D 0 -0.80051 -0.45080 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 0.32675
31 8D+2 0.00000 0.00000 -0.07167 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 -0.07167 0.00000
31 32
V V
Eigenvalues -- 3.05176 3.56685
1 1 O 1S 0.00000 -0.03681
2 2S 0.00000 -0.68090
3 3S 0.00000 1.63808
4 4PX -0.08028 0.00000
5 4PY 0.00000 0.00000
6 4PZ 0.00000 -0.02852
7 5PX 0.20832 0.00000
8 5PY 0.00000 0.00000
9 5PZ 0.00000 0.98787
10 6D 0 0.00000 1.12456
11 6D+1 1.02964 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 -0.02550
16 2S 0.00000 0.03879
17 3S 0.00000 -0.33130
18 4S 0.00000 -0.75455
19 5PX 0.03316 0.00000
20 5PY 0.00000 0.00000
21 5PZ 0.00000 -0.15125
22 6PX -0.10203 0.00000
23 6PY 0.00000 0.00000
24 6PZ 0.00000 0.81131
25 7PX -0.09418 0.00000
26 7PY 0.00000 0.00000
27 7PZ 0.00000 0.40476
28 8D 0 0.00000 -0.60155
29 8D+1 0.32675 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 O 1S 1.04559
2 2S -0.09491 0.23685
3 3S -0.13157 0.27338 0.33086
4 4PX 0.00000 0.00000 0.00000 0.41117
5 4PY 0.00000 0.00000 0.00000 0.00000 0.41117
6 4PZ 0.02038 -0.04243 -0.10733 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.32414 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32414
9 5PZ 0.01388 -0.03439 -0.07435 0.00000 0.00000
10 6D 0 -0.00103 0.00189 -0.00156 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.01620 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01620
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 -0.00004 -0.00031 -0.00577 0.00000 0.00000
16 2S 0.00115 -0.00114 0.01623 0.00000 0.00000
17 3S 0.00405 -0.01147 -0.05346 0.00000 0.00000
18 4S 0.01075 -0.02114 -0.03739 0.00000 0.00000
19 5PX 0.00000 0.00000 0.00000 0.01614 0.00000
20 5PY 0.00000 0.00000 0.00000 0.00000 0.01614
21 5PZ -0.00981 0.02111 0.00914 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.05297 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.05297
24 6PZ 0.01592 -0.03450 -0.00321 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.07973 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.07973
27 7PZ 0.00159 -0.00612 0.00145 0.00000 0.00000
28 8D 0 -0.00800 0.01736 0.01110 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 -0.06851 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.06851
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 0.27632
7 5PX 0.00000 0.25856
8 5PY 0.00000 0.00000 0.25856
9 5PZ 0.17406 0.00000 0.00000 0.11133
10 6D 0 0.01567 0.00000 0.00000 0.00951 0.00100
11 6D+1 0.00000 0.01196 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.01196 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 0.00978 0.00000 0.00000 0.00363 0.00112
16 2S -0.02572 0.00000 0.00000 -0.00709 -0.00377
17 3S 0.07833 0.00000 0.00000 0.03023 0.00733
18 4S -0.05627 0.00000 0.00000 -0.05536 -0.00056
19 5PX 0.00000 0.02703 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 0.02703 0.00000 0.00000
21 5PZ 0.08844 0.00000 0.00000 0.05860 0.00480
22 6PX 0.00000 -0.07646 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00000 -0.07646 0.00000 0.00000
24 6PZ -0.20365 0.00000 0.00000 -0.13323 -0.01169
25 7PX 0.00000 -0.09203 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00000 -0.09203 0.00000 0.00000
27 7PZ -0.06342 0.00000 0.00000 -0.04385 -0.00322
28 8D 0 0.04181 0.00000 0.00000 0.02618 0.00272
29 8D+1 0.00000 -0.05470 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 -0.05470 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 0.00085
12 6D-1 0.00000 0.00085
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 1.08449
16 2S 0.00000 0.00000 0.00000 0.00000 -0.31213
17 3S 0.00000 0.00000 0.00000 0.00000 0.03333
18 4S 0.00000 0.00000 0.00000 0.00000 0.04261
19 5PX -0.00313 0.00000 0.00000 0.00000 0.00000
20 5PY 0.00000 -0.00313 0.00000 0.00000 0.00000
21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00301
22 6PX 0.00714 0.00000 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00714 0.00000 0.00000 0.00000
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00748
25 7PX 0.00461 0.00000 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00461 0.00000 0.00000 0.00000
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00671
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00008
29 8D+1 -0.00252 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 -0.00252 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 1.15499
17 3S -0.11667 0.27827
18 4S -0.16064 0.26378 0.32308
19 5PX 0.00000 0.00000 0.00000 1.06342
20 5PY 0.00000 0.00000 0.00000 0.00000 1.06342
21 5PZ 0.01411 -0.01601 -0.06693 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.15833 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.15833
24 6PZ -0.03523 0.03770 0.15509 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.14336 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.14336
27 7PZ -0.02718 0.04125 0.08007 0.00000 0.00000
28 8D 0 0.00135 0.00349 -0.02089 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 -0.00624 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00624
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 1.03326
22 6PX 0.00000 0.40509
23 6PY 0.00000 0.00000 0.40509
24 6PZ -0.07985 0.00000 0.00000 0.20490
25 7PX 0.00000 0.34499 0.00000 0.00000 0.29686
26 7PY 0.00000 0.00000 0.34499 0.00000 0.00000
27 7PZ -0.03266 0.00000 0.00000 0.07350 0.00000
28 8D 0 0.01772 0.00000 0.00000 -0.04079 0.00000
29 8D+1 0.00000 0.01675 0.00000 0.00000 0.01995
30 8D-1 0.00000 0.00000 0.01675 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 0.29686
27 7PZ 0.00000 0.02942
28 8D 0 0.00000 -0.01320 0.00906
29 8D+1 0.00000 0.00000 0.00000 0.01157
30 8D-1 0.01995 0.00000 0.00000 0.00000 0.01157
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 O 1S 1.04559
2 2S -0.09491 0.23685
3 3S -0.13157 0.27338 0.33086
4 4PX 0.00000 0.00000 0.00000 0.24052
5 4PY 0.00000 0.00000 0.00000 0.00000 0.24052
6 4PZ 0.02038 -0.04243 -0.10733 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.17224 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.17224
9 5PZ 0.01388 -0.03439 -0.07435 0.00000 0.00000
10 6D 0 -0.00103 0.00189 -0.00156 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.01409 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01409
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 -0.00004 -0.00031 -0.00577 0.00000 0.00000
16 2S 0.00115 -0.00114 0.01623 0.00000 0.00000
17 3S 0.00405 -0.01147 -0.05346 0.00000 0.00000
18 4S 0.01075 -0.02114 -0.03739 0.00000 0.00000
19 5PX 0.00000 0.00000 0.00000 -0.07388 0.00000
20 5PY 0.00000 0.00000 0.00000 0.00000 -0.07388
21 5PZ -0.00981 0.02111 0.00914 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 0.16837 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 0.16837
24 6PZ 0.01592 -0.03450 -0.00321 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 0.12096 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 0.12096
27 7PZ 0.00159 -0.00612 0.00145 0.00000 0.00000
28 8D 0 -0.00800 0.01736 0.01110 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 -0.03611 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.03611
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 0.27632
7 5PX 0.00000 0.12334
8 5PY 0.00000 0.00000 0.12334
9 5PZ 0.17406 0.00000 0.00000 0.11133
10 6D 0 0.01567 0.00000 0.00000 0.00951 0.00100
11 6D+1 0.00000 0.01009 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.01009 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 0.00978 0.00000 0.00000 0.00363 0.00112
16 2S -0.02572 0.00000 0.00000 -0.00709 -0.00377
17 3S 0.07833 0.00000 0.00000 0.03023 0.00733
18 4S -0.05627 0.00000 0.00000 -0.05536 -0.00056
19 5PX 0.00000 -0.05310 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 -0.05310 0.00000 0.00000
21 5PZ 0.08844 0.00000 0.00000 0.05860 0.00480
22 6PX 0.00000 0.12057 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00000 0.12057 0.00000 0.00000
24 6PZ -0.20365 0.00000 0.00000 -0.13323 -0.01169
25 7PX 0.00000 0.08662 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00000 0.08662 0.00000 0.00000
27 7PZ -0.06342 0.00000 0.00000 -0.04385 -0.00322
28 8D 0 0.04181 0.00000 0.00000 0.02618 0.00272
29 8D+1 0.00000 -0.02586 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 -0.02586 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 0.00083
12 6D-1 0.00000 0.00083
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 1.08449
16 2S 0.00000 0.00000 0.00000 0.00000 -0.31213
17 3S 0.00000 0.00000 0.00000 0.00000 0.03333
18 4S 0.00000 0.00000 0.00000 0.00000 0.04261
19 5PX -0.00424 0.00000 0.00000 0.00000 0.00000
20 5PY 0.00000 -0.00424 0.00000 0.00000 0.00000
21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00301
22 6PX 0.00987 0.00000 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00987 0.00000 0.00000 0.00000
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00748
25 7PX 0.00709 0.00000 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00709 0.00000 0.00000 0.00000
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00671
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00008
29 8D+1 -0.00212 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 -0.00212 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 1.15499
17 3S -0.11667 0.27827
18 4S -0.16064 0.26378 0.32308
19 5PX 0.00000 0.00000 0.00000 1.01593
20 5PY 0.00000 0.00000 0.00000 0.00000 1.01593
21 5PZ 0.01411 -0.01601 -0.06693 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.04157 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.04157
24 6PZ -0.03523 0.03770 0.15509 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.03750 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.03750
27 7PZ -0.02718 0.04125 0.08007 0.00000 0.00000
28 8D 0 0.00135 0.00349 -0.02089 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.01085 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01085
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 1.03326
22 6PX 0.00000 0.11797
23 6PY 0.00000 0.00000 0.11797
24 6PZ -0.07985 0.00000 0.00000 0.20490
25 7PX 0.00000 0.08467 0.00000 0.00000 0.06083
26 7PY 0.00000 0.00000 0.08467 0.00000 0.00000
27 7PZ -0.03266 0.00000 0.00000 0.07350 0.00000
28 8D 0 0.01772 0.00000 0.00000 -0.04079 0.00000
29 8D+1 0.00000 -0.02528 0.00000 0.00000 -0.01816
30 8D-1 0.00000 0.00000 -0.02528 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 0.06083
27 7PZ 0.00000 0.02942
28 8D 0 0.00000 -0.01320 0.00906
29 8D+1 0.00000 0.00000 0.00000 0.00542
30 8D-1 -0.01816 0.00000 0.00000 0.00000 0.00542
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 O 1S 2.09117
2 2S -0.04274 0.47369
3 3S -0.04837 0.43315 0.66172
4 4PX 0.00000 0.00000 0.00000 0.65169
5 4PY 0.00000 0.00000 0.00000 0.00000 0.65169
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.24882 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.24882
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 -0.00007 0.00000 0.00000
16 2S 0.00000 -0.00001 0.00167 0.00000 0.00000
17 3S 0.00009 -0.00226 -0.02751 0.00000 0.00000
18 4S 0.00072 -0.00837 -0.03022 0.00000 0.00000
19 5PX 0.00000 0.00000 0.00000 -0.00007 0.00000
20 5PY 0.00000 0.00000 0.00000 0.00000 -0.00007
21 5PZ 0.00000 -0.00023 -0.00066 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 0.00527 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 0.00527
24 6PZ -0.00076 0.01233 0.00206 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 0.00420 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 0.00420
27 7PZ -0.00023 0.00466 -0.00175 0.00000 0.00000
28 8D 0 -0.00085 0.00984 0.00642 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.01377 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01377
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 0.55264
7 5PX 0.00000 0.38191
8 5PY 0.00000 0.00000 0.38191
9 5PZ 0.17450 0.00000 0.00000 0.22265
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00200
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 0.00000 0.00016 0.00000
16 2S -0.00033 0.00000 0.00000 -0.00221 -0.00010
17 3S 0.01887 0.00000 0.00000 0.02821 0.00173
18 4S -0.01290 0.00000 0.00000 -0.05059 -0.00006
19 5PX 0.00000 -0.00065 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 -0.00065 0.00000 0.00000
21 5PZ -0.00208 0.00000 0.00000 -0.00870 -0.00022
22 6PX 0.00000 0.00959 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00000 0.00959 0.00000 0.00000
24 6PZ 0.08153 0.00000 0.00000 0.10528 0.00409
25 7PX 0.00000 -0.00224 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00000 -0.00224 0.00000 0.00000
27 7PZ 0.01296 0.00000 0.00000 0.01776 0.00000
28 8D 0 0.02163 0.00000 0.00000 0.00774 0.00092
29 8D+1 0.00000 0.02586 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 0.02586 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 0.00168
12 6D-1 0.00000 0.00168
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 2.16899
16 2S 0.00000 0.00000 0.00000 0.00000 -0.16964
17 3S 0.00000 0.00000 0.00000 0.00000 -0.00306
18 4S 0.00000 0.00000 0.00000 0.00000 0.00370
19 5PX -0.00003 0.00000 0.00000 0.00000 0.00000
20 5PY 0.00000 -0.00003 0.00000 0.00000 0.00000
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 6PX 0.00146 0.00000 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00146 0.00000 0.00000 0.00000
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 7PX 0.00083 0.00000 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00083 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 0.00095 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00095 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 2.30999
17 3S -0.04001 0.55654
18 4S -0.09542 0.44684 0.64617
19 5PX 0.00000 0.00000 0.00000 2.07935
20 5PY 0.00000 0.00000 0.00000 0.00000 2.07935
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.06627 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.06627
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.01615 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.01615
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 2.06651
22 6PX 0.00000 0.52306
23 6PY 0.00000 0.00000 0.52306
24 6PZ -0.05294 0.00000 0.00000 0.40980
25 7PX 0.00000 0.26846 0.00000 0.00000 0.35769
26 7PY 0.00000 0.00000 0.26846 0.00000 0.00000
27 7PZ -0.00583 0.00000 0.00000 0.09184 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 0.35769
27 7PZ 0.00000 0.05885
28 8D 0 0.00000 0.00000 0.01813
29 8D+1 0.00000 0.00000 0.00000 0.01699
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01699
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 O 1S 1.99903 0.99952 0.99952 0.00000
2 2S 0.88005 0.44003 0.44003 0.00000
3 3S 0.99643 0.49821 0.49821 0.00000
4 4PX 0.92369 0.57214 0.35155 0.22059
5 4PY 0.92369 0.57214 0.35155 0.22059
6 4PZ 0.84682 0.42341 0.42341 0.00000
7 5PX 0.66329 0.38460 0.27869 0.10592
8 5PY 0.66329 0.38460 0.27869 0.10592
9 5PZ 0.49480 0.24740 0.24740 0.00000
10 6D 0 0.00837 0.00419 0.00419 0.00000
11 6D+1 0.00490 0.00230 0.00260 -0.00030
12 6D-1 0.00490 0.00230 0.00260 -0.00030
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 2.00008 1.00004 1.00004 0.00000
16 2S 2.00395 1.00197 1.00197 0.00000
17 3S 0.97944 0.48972 0.48972 0.00000
18 4S 0.89987 0.44994 0.44994 0.00000
19 5PX 1.99618 0.99881 0.99737 0.00144
20 5PY 1.99618 0.99881 0.99737 0.00144
21 5PZ 1.99584 0.99792 0.99792 0.00000
22 6PX 0.74157 0.54972 0.19186 0.35786
23 6PY 0.74157 0.54972 0.19186 0.35786
24 6PZ 0.65323 0.32662 0.32662 0.00000
25 7PX 0.61280 0.45376 0.15904 0.29473
26 7PY 0.61280 0.45376 0.15904 0.29473
27 7PZ 0.17827 0.08913 0.08913 0.00000
28 8D 0 0.06381 0.03191 0.03191 0.00000
29 8D+1 0.05757 0.03866 0.01891 0.01976
30 8D-1 0.05757 0.03866 0.01891 0.01976
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 O 8.102801 0.306455
2 S 0.306455 15.284290
Atomic-Atomic Spin Densities.
1 2
1 O 0.916364 -0.263937
2 S -0.263937 1.611511
Mulliken charges and spin densities:
1 2
1 O -0.409256 0.652427
2 S 0.409256 1.347573
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O -0.409256 0.652427
2 S 0.409256 1.347573
Electronic spatial extent (au): <R**2>= 82.2220
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 2.2327 Tot= 2.2327
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -17.3900 YY= -17.3900 ZZ= -18.4170
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.3423 YY= 0.3423 ZZ= -0.6847
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.5865 XYY= 0.0000
XXY= 0.0000 XXZ= -0.8985 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.8985 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -18.3133 YYYY= -18.3133 ZZZZ= -66.0905 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -6.1044 XXZZ= -14.4285 YYZZ= -14.4285
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.525241861867D+01 E-N=-1.214705134021D+03 KE= 4.722872972065D+02
Symmetry A1 KE= 3.894410517533D+02
Symmetry A2 KE=-1.318055326129D-50
Symmetry B1 KE= 4.142312272660D+01
Symmetry B2 KE= 4.142312272660D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -92.067359 121.179466
2 O -20.634844 29.211043
3 O -9.065349 18.717282
4 O -6.752139 17.582252
5 O -6.752139 17.594059
6 O -6.743026 17.594059
7 O -1.436180 2.820704
8 O -0.945178 2.794454
9 O -0.650109 2.415325
10 O -0.650109 1.978307
11 O -0.624969 1.978307
12 O -0.409067 2.278390
13 O -0.409067 2.278390
14 V 0.178171 1.583843
15 V 0.605534 2.805899
16 V 0.616918 2.644127
17 V 0.616918 2.644127
18 V 0.691070 3.367898
19 V 0.718122 1.675405
20 V 0.718122 1.675405
21 V 0.800269 2.122614
22 V 0.800269 2.122614
23 V 1.010145 2.617214
24 V 1.238735 3.436912
25 V 1.238735 3.436912
26 V 1.412324 4.171357
27 V 1.915752 4.017687
28 V 2.884003 4.158767
29 V 2.884003 4.158767
30 V 3.051761 4.410632
31 V 3.051761 4.410632
32 V 3.566853 5.528240
Total kinetic energy from orbitals= 4.768440775076D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 O(17) 0.00000 0.00000 0.00000 0.00000
2 S(33) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.666443 0.666443 -1.332886
2 Atom 1.348820 1.348820 -2.697640
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -1.3329 96.447 34.415 32.171 0.0000 0.0000 1.0000
1 O(17) Bbb 0.6664 -48.223 -17.207 -16.086 0.0000 1.0000 0.0000
Bcc 0.6664 -48.223 -17.207 -16.086 1.0000 0.0000 0.0000
Baa -2.6976 -110.601 -39.465 -36.892 0.0000 0.0000 1.0000
2 S(33) Bbb 1.3488 55.300 19.733 18.446 1.0000 0.0000 0.0000
Bcc 1.3488 55.300 19.733 18.446 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:05:55 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\O1S1(3)\LOOS\26-Mar-2019
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\O\S,1,1.49681906\\V
ersion=ES64L-G09RevD.01\State=3-SG\HF=-472.3325187\MP2=-472.6516505\MP
3=-472.6440916\PUHF=-472.3325187\PMP2-0=-472.6516505\MP4SDQ=-472.65496
19\CCSD=-472.6519057\CCSD(T)=-472.6624975\RMSD=8.267e-09\PG=C*V [C*(O1
S1)]\\@
QED = W**5 (WHICH WAS WHAT WE WANTED)
Job cpu time: 0 days 0 hours 0 minutes 12.3 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:05:55 2019.
Reference in New Issue Copy Permalink