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srDFT_G2/Ref/Molecules/g09/VDZ/S2.out

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VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=S2.inp
Output=S2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40013.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40014.
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 00:05:04 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
S
S 1 R
Variables:
R 1.91216
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= 32 32
AtmWgt= 31.9720718 31.9720718
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 16.0000000 16.0000000
Leave Link 101 at Tue Mar 26 00:05:05 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 16 0 0.000000 0.000000 0.000000
2 16 0 0.000000 0.000000 1.912155
---------------------------------------------------------------------
Stoichiometry S2(3)
Framework group D*H[C*(S.S)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000000 0.000000 0.956078
2 16 0 0.000000 0.000000 -0.956078
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 8.6462951 8.6462951
Leave Link 202 at Tue Mar 26 00:05:05 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: 20 primitive shells out of 100 were deleted.
AO basis set (Overlap normalization):
Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.806724995862
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 S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.806724995862
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 S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.806724995862
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 S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.806724995862
0.1570000000D+00 0.1000000000D+01
Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 1.806724995862
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 S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 1.806724995862
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 S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.806724995862
0.1407000000D+00 0.1000000000D+01
Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.806724995862
0.4790000000D+00 0.1000000000D+01
Atom S2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -1.806724995862
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 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -1.806724995862
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 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -1.806724995862
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 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -1.806724995862
0.1570000000D+00 0.1000000000D+01
Atom S2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -1.806724995862
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 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -1.806724995862
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 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -1.806724995862
0.1407000000D+00 0.1000000000D+01
Atom S2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -1.806724995862
0.4790000000D+00 0.1000000000D+01
There are 10 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 4 symmetry adapted cartesian basis functions of B2G symmetry.
There are 4 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 4 symmetry adapted cartesian basis functions of B2U symmetry.
There are 4 symmetry adapted cartesian basis functions of B3U symmetry.
There are 9 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 4 symmetry adapted basis functions of B2G symmetry.
There are 4 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 9 symmetry adapted basis functions of B1U symmetry.
There are 4 symmetry adapted basis functions of B2U symmetry.
There are 4 symmetry adapted basis functions of B3U symmetry.
36 basis functions, 142 primitive gaussians, 38 cartesian basis functions
17 alpha electrons 15 beta electrons
nuclear repulsion energy 70.8464211727 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= 1 SFac= 4.00D+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 00:05:05 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.
One-electron integral symmetry used in STVInt
NBasis= 36 RedAO= T EigKep= 2.94D-02 NBF= 9 1 4 4 1 9 4 4
NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4
Leave Link 302 at Tue Mar 26 00:05:05 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 00:05:05 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= -794.227187652023
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU)
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG)
Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU)
(PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU)
(SGG) (PIG) (PIG) (SGU)
The electronic state of the initial guess is 3-SGG.
Leave Link 401 at Tue Mar 26 00:05:05 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=1112104.
IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865
LenX= 33465865 LenY= 33463980
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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -795.033334445510
DIIS: error= 5.51D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -795.033334445510 IErMin= 1 ErrMin= 5.51D-02
ErrMax= 5.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-02 BMatP= 5.53D-02
IDIUse=3 WtCom= 4.49D-01 WtEn= 5.51D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.279 Goal= None Shift= 0.000
GapD= 0.279 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.80D-03 MaxDP=2.42D-02 OVMax= 2.14D-02
Cycle 2 Pass 1 IDiag 1:
E= -795.040994249038 Delta-E= -0.007659803529 Rises=F Damp=T
DIIS: error= 2.81D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -795.040994249038 IErMin= 2 ErrMin= 2.81D-02
ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-02 BMatP= 5.53D-02
IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01
Coeff-Com: -0.105D+01 0.205D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.753D+00 0.175D+01
Gap= 0.273 Goal= None Shift= 0.000
RMSDP=1.60D-03 MaxDP=1.33D-02 DE=-7.66D-03 OVMax= 3.79D-03
Cycle 3 Pass 1 IDiag 1:
E= -795.049297134622 Delta-E= -0.008302885584 Rises=F Damp=F
DIIS: error= 9.77D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -795.049297134622 IErMin= 3 ErrMin= 9.77D-04
ErrMax= 9.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.45D-02
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.77D-03
Coeff-Com: 0.347D+00-0.697D+00 0.135D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.344D+00-0.690D+00 0.135D+01
Gap= 0.274 Goal= None Shift= 0.000
RMSDP=2.18D-04 MaxDP=1.40D-03 DE=-8.30D-03 OVMax= 3.40D-03
Cycle 4 Pass 1 IDiag 1:
E= -795.049333977951 Delta-E= -0.000036843328 Rises=F Damp=F
DIIS: error= 1.52D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -795.049333977951 IErMin= 4 ErrMin= 1.52D-04
ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-07 BMatP= 1.79D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03
Coeff-Com: 0.107D+00-0.211D+00 0.175D+00 0.929D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.107D+00-0.211D+00 0.175D+00 0.929D+00
Gap= 0.274 Goal= None Shift= 0.000
RMSDP=4.08D-05 MaxDP=3.50D-04 DE=-3.68D-05 OVMax= 2.60D-04
Cycle 5 Pass 1 IDiag 1:
E= -795.049335183841 Delta-E= -0.000001205890 Rises=F Damp=F
DIIS: error= 3.49D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -795.049335183841 IErMin= 5 ErrMin= 3.49D-05
ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 7.95D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.662D-02-0.124D-01 0.560D-02 0.707D-01 0.929D+00
Coeff: 0.662D-02-0.124D-01 0.560D-02 0.707D-01 0.929D+00
Gap= 0.274 Goal= None Shift= 0.000
RMSDP=5.41D-06 MaxDP=3.28D-05 DE=-1.21D-06 OVMax= 2.16D-05
Cycle 6 Pass 1 IDiag 1:
E= -795.049335219071 Delta-E= -0.000000035230 Rises=F Damp=F
DIIS: error= 5.46D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -795.049335219071 IErMin= 6 ErrMin= 5.46D-06
ErrMax= 5.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-10 BMatP= 3.39D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.197D-03-0.402D-03 0.126D-02-0.276D-01-0.124D-01 0.104D+01
Coeff: 0.197D-03-0.402D-03 0.126D-02-0.276D-01-0.124D-01 0.104D+01
Gap= 0.274 Goal= None Shift= 0.000
RMSDP=1.28D-06 MaxDP=1.07D-05 DE=-3.52D-08 OVMax= 1.95D-06
Cycle 7 Pass 1 IDiag 1:
E= -795.049335220567 Delta-E= -0.000000001496 Rises=F Damp=F
DIIS: error= 8.92D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -795.049335220567 IErMin= 7 ErrMin= 8.92D-07
ErrMax= 8.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 9.38D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.123D-03 0.217D-03 0.113D-03-0.144D-02-0.239D-01 0.387D-01
Coeff-Com: 0.986D+00
Coeff: -0.123D-03 0.217D-03 0.113D-03-0.144D-02-0.239D-01 0.387D-01
Coeff: 0.986D+00
Gap= 0.274 Goal= None Shift= 0.000
RMSDP=2.18D-07 MaxDP=1.96D-06 DE=-1.50D-09 OVMax= 4.88D-07
Cycle 8 Pass 1 IDiag 1:
E= -795.049335220594 Delta-E= -0.000000000026 Rises=F Damp=F
DIIS: error= 1.06D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -795.049335220594 IErMin= 8 ErrMin= 1.06D-07
ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-13 BMatP= 2.37D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.118D-04 0.284D-04-0.139D-03 0.684D-03 0.352D-02-0.184D-01
Coeff-Com: -0.154D+00 0.117D+01
Coeff: -0.118D-04 0.284D-04-0.139D-03 0.684D-03 0.352D-02-0.184D-01
Coeff: -0.154D+00 0.117D+01
Gap= 0.274 Goal= None Shift= 0.000
RMSDP=4.64D-08 MaxDP=4.81D-07 DE=-2.64D-11 OVMax= 1.14D-07
Cycle 9 Pass 1 IDiag 1:
E= -795.049335220595 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.35D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -795.049335220595 IErMin= 9 ErrMin= 2.35D-08
ErrMax= 2.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-14 BMatP= 4.52D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.686D-05-0.143D-04 0.300D-04-0.129D-03-0.274D-03 0.349D-02
Coeff-Com: 0.154D-01-0.320D+00 0.130D+01
Coeff: 0.686D-05-0.143D-04 0.300D-04-0.129D-03-0.274D-03 0.349D-02
Coeff: 0.154D-01-0.320D+00 0.130D+01
Gap= 0.274 Goal= None Shift= 0.000
RMSDP=7.61D-09 MaxDP=4.73D-08 DE=-6.82D-13 OVMax= 2.81D-08
SCF Done: E(ROHF) = -795.049335221 A.U. after 9 cycles
NFock= 9 Conv=0.76D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 7.950597607870D+02 PE=-2.034998378113D+03 EE= 3.740428609329D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Tue Mar 26 00:05:05 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= 8 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 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 3.50D-04
Largest core mixing into a valence orbital is 2.33D-04
Largest valence mixing into a core orbital is 3.87D-04
Largest core mixing into a valence orbital is 2.73D-04
Range of M.O.s used for correlation: 11 36
NBasis= 36 NAE= 17 NBE= 15 NFC= 10 NFV= 0
NROrb= 26 NOA= 7 NOB= 5 NVA= 19 NVB= 21
Singles contribution to E2= -0.6455210424D-02
Leave Link 801 at Tue Mar 26 00:05:06 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= 4 MOrb= 7 LenV= 33342875
LASXX= 6117 LTotXX= 6117 LenRXX= 13659
LTotAB= 7542 MaxLAS= 77714 LenRXY= 0
NonZer= 19776 LenScr= 720896 LnRSAI= 77714
LnScr1= 720896 LExtra= 0 Total= 1533165
MaxDsk= -1 SrtSym= T 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= 4 MOrb= 5 LenV= 33342875
LASXX= 4769 LTotXX= 4769 LenRXX= 7869
LTotAB= 3100 MaxLAS= 55510 LenRXY= 0
NonZer= 12638 LenScr= 720896 LnRSAI= 55510
LnScr1= 720896 LExtra= 0 Total= 1505171
MaxDsk= -1 SrtSym= T 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 = 0.1536687794D-01 E2= -0.3550979504D-01
alpha-beta T2 = 0.8367463690D-01 E2= -0.1774568986D+00
beta-beta T2 = 0.2564298636D-01 E2= -0.3749788272D-01
ANorm= 0.1063070457D+01
E2 = -0.2569197868D+00 EUMP2 = -0.79530625500735D+03
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.79504933522D+03 E(PMP2)= -0.79530625501D+03
Leave Link 804 at Tue Mar 26 00:05:06 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 10 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=1046801.
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= 666 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)= 0.22010825D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 9.4373224D-02 conv= 1.00D-05.
RLE energy= -0.2492167885
E3= -0.14165813D-01 EROMP3= -0.79532042082D+03
E4(SDQ)= -0.91074783D-03 ROMP4(SDQ)= -0.79532133157D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.24896746 E(Corr)= -795.29830268
NORM(A)= 0.10586468D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 4.1150160D-01 conv= 1.00D-05.
RLE energy= -0.2543791295
DE(Corr)= -0.26291130 E(CORR)= -795.31224653 Delta=-1.39D-02
NORM(A)= 0.10604431D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 2.8028755D-01 conv= 1.00D-05.
RLE energy= -0.2628600586
DE(Corr)= -0.26556032 E(CORR)= -795.31489554 Delta=-2.65D-03
NORM(A)= 0.10648397D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 1.6340576D-01 conv= 1.00D-05.
RLE energy= -0.2699990248
DE(Corr)= -0.26783780 E(CORR)= -795.31717302 Delta=-2.28D-03
NORM(A)= 0.10692794D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 2.1354444D-02 conv= 1.00D-05.
RLE energy= -0.2709848707
DE(Corr)= -0.27071780 E(CORR)= -795.32005302 Delta=-2.88D-03
NORM(A)= 0.10700111D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 3.5936012D-03 conv= 1.00D-05.
RLE energy= -0.2711306761
DE(Corr)= -0.27106913 E(CORR)= -795.32040435 Delta=-3.51D-04
NORM(A)= 0.10701343D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 5.7939128D-04 conv= 1.00D-05.
RLE energy= -0.2711262397
DE(Corr)= -0.27112730 E(CORR)= -795.32046252 Delta=-5.82D-05
NORM(A)= 0.10701365D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 1.5925651D-04 conv= 1.00D-05.
RLE energy= -0.2711277465
DE(Corr)= -0.27112789 E(CORR)= -795.32046311 Delta=-5.86D-07
NORM(A)= 0.10701374D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 3.9915156D-05 conv= 1.00D-05.
RLE energy= -0.2711273537
DE(Corr)= -0.27112730 E(CORR)= -795.32046252 Delta= 5.87D-07
NORM(A)= 0.10701373D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 9.4317468D-06 conv= 1.00D-05.
RLE energy= -0.2711274503
DE(Corr)= -0.27112743 E(CORR)= -795.32046265 Delta=-1.36D-07
NORM(A)= 0.10701373D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 2.7053490D-06 conv= 1.00D-05.
RLE energy= -0.2711274071
DE(Corr)= -0.27112741 E(CORR)= -795.32046263 Delta= 2.66D-08
NORM(A)= 0.10701373D+01
CI/CC converged in 11 iterations to DelEn= 2.66D-08 Conv= 1.00D-07 ErrA1= 2.71D-06 Conv= 1.00D-05
Largest amplitude= 9.47D-02
Time for triples= 4.88 seconds.
T4(CCSD)= -0.10414339D-01
T5(CCSD)= -0.32075947D-04
CCSD(T)= -0.79533090904D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:05:27 2019, MaxMem= 33554432 cpu: 9.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG)
Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU)
(PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU)
(SGG) (PIG) (PIG) (SGU)
The electronic state is 3-SGG.
Alpha occ. eigenvalues -- -92.01949 -92.01949 -9.02063 -9.02038 -6.70534
Alpha occ. eigenvalues -- -6.70534 -6.70527 -6.70527 -6.69899 -6.69813
Alpha occ. eigenvalues -- -1.11256 -0.86170 -0.53527 -0.52989 -0.52989
Alpha occ. eigenvalues -- -0.36941 -0.36941
Alpha virt. eigenvalues -- 0.14001 0.46738 0.58423 0.58423 0.62100
Alpha virt. eigenvalues -- 0.63004 0.65315 0.65315 0.68667 0.68667
Alpha virt. eigenvalues -- 0.70483 0.70483 0.81654 0.81654 0.88042
Alpha virt. eigenvalues -- 1.05646 1.09182 1.09182 1.49754
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -92.01949 -92.01949 -9.02063 -9.02038 -6.70534
1 1 S 1S 0.70800 0.70800 -0.19452 -0.19448 -0.00121
2 2S -0.00317 -0.00315 0.73203 0.73244 0.00450
3 3S 0.00050 0.00058 0.02334 0.02473 -0.00093
4 4S -0.00025 -0.00052 -0.00638 -0.01171 0.00004
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00004 -0.00004 -0.00380 -0.00363 0.70425
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00001 -0.00001 -0.00085 -0.00117 0.00816
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00001 0.00016 0.00036 0.00321 -0.00048
14 8D 0 -0.00002 -0.00001 -0.00034 0.00032 -0.00047
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 S 1S 0.70800 -0.70800 -0.19452 0.19448 -0.00121
20 2S -0.00317 0.00315 0.73203 -0.73244 0.00450
21 3S 0.00050 -0.00058 0.02334 -0.02473 -0.00093
22 4S -0.00025 0.00052 -0.00638 0.01171 0.00004
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00004 -0.00004 0.00380 -0.00363 -0.70425
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ -0.00001 -0.00001 0.00085 -0.00117 -0.00816
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ -0.00001 0.00016 -0.00036 0.00321 0.00048
32 8D 0 -0.00002 0.00001 -0.00034 -0.00032 -0.00047
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O
Eigenvalues -- -6.70534 -6.70527 -6.70527 -6.69899 -6.69813
1 1 S 1S -0.00110 0.00000 0.00000 0.00000 0.00000
2 2S 0.00413 0.00000 0.00000 0.00000 0.00000
3 3S -0.00066 0.00000 0.00000 0.00000 0.00000
4 4S -0.00008 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.70467 0.00000 0.00000 0.70468
6 5PY 0.00000 0.00000 0.70467 0.70468 0.00000
7 5PZ 0.70460 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00730 0.00000 0.00000 0.00731
9 6PY 0.00000 0.00000 0.00730 0.00731 0.00000
10 6PZ 0.00794 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.00027 0.00000 0.00000 -0.00020
12 7PY 0.00000 0.00000 -0.00027 -0.00020 0.00000
13 7PZ -0.00025 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.00052 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 -0.00020 0.00000 0.00000 -0.00021
16 8D-1 0.00000 0.00000 -0.00020 -0.00021 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 S 1S 0.00110 0.00000 0.00000 0.00000 0.00000
20 2S -0.00413 0.00000 0.00000 0.00000 0.00000
21 3S 0.00066 0.00000 0.00000 0.00000 0.00000
22 4S 0.00008 0.00000 0.00000 0.00000 0.00000
23 5PX 0.00000 0.70467 0.00000 0.00000 -0.70468
24 5PY 0.00000 0.00000 0.70467 -0.70468 0.00000
25 5PZ 0.70460 0.00000 0.00000 0.00000 0.00000
26 6PX 0.00000 0.00730 0.00000 0.00000 -0.00731
27 6PY 0.00000 0.00000 0.00730 -0.00731 0.00000
28 6PZ 0.00794 0.00000 0.00000 0.00000 0.00000
29 7PX 0.00000 -0.00027 0.00000 0.00000 0.00020
30 7PY 0.00000 0.00000 -0.00027 0.00020 0.00000
31 7PZ -0.00025 0.00000 0.00000 0.00000 0.00000
32 8D 0 0.00052 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00020 0.00000 0.00000 -0.00021
34 8D-1 0.00000 0.00000 0.00020 -0.00021 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O
Eigenvalues -- -1.11256 -0.86170 -0.53527 -0.52989 -0.52989
1 1 S 1S 0.05283 0.05607 0.01657 0.00000 0.00000
2 2S -0.19351 -0.20741 -0.07184 0.00000 0.00000
3 3S 0.33871 0.37006 0.09687 0.00000 0.00000
4 4S 0.28385 0.42405 0.25457 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.17227 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.17227
7 5PZ 0.06416 -0.05044 -0.18563 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.39451 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.39451
10 6PZ -0.13123 0.11058 0.42942 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.32710 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.32710
13 7PZ -0.03911 0.05563 0.26479 0.00000 0.00000
14 8D 0 0.04304 -0.01514 -0.06282 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 -0.05889 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.05889
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 S 1S 0.05283 -0.05607 0.01657 0.00000 0.00000
20 2S -0.19351 0.20741 -0.07184 0.00000 0.00000
21 3S 0.33871 -0.37006 0.09687 0.00000 0.00000
22 4S 0.28385 -0.42405 0.25457 0.00000 0.00000
23 5PX 0.00000 0.00000 0.00000 -0.17227 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 -0.17227
25 5PZ -0.06416 -0.05044 0.18563 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 0.39451 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.39451
28 6PZ 0.13123 0.11058 -0.42942 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 0.32710 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.32710
31 7PZ 0.03911 0.05563 -0.26479 0.00000 0.00000
32 8D 0 0.04304 0.01514 -0.06282 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.05889 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.05889
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(PIG)--O (PIG)--O (SGU)--V (SGG)--V (PIU)--V
Eigenvalues -- -0.36941 -0.36941 0.14001 0.46738 0.58423
1 1 S 1S 0.00000 0.00000 -0.02345 0.02501 0.00000
2 2S 0.00000 0.00000 0.12157 0.08073 0.00000
3 3S 0.00000 0.00000 -0.11485 0.47262 0.00000
4 4S 0.00000 0.00000 -0.89230 -0.35050 0.00000
5 5PX -0.18987 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.18987 0.00000 0.00000 0.06745
7 5PZ 0.00000 0.00000 -0.14142 0.08278 0.00000
8 6PX 0.45349 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.45349 0.00000 0.00000 -0.30849
10 6PZ 0.00000 0.00000 0.31351 -0.42247 0.00000
11 7PX 0.46289 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.46289 0.00000 0.00000 0.38318
13 7PZ 0.00000 0.00000 1.08310 0.57156 0.00000
14 8D 0 0.00000 0.00000 0.08134 0.38398 0.00000
15 8D+1 0.02980 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.02980 0.00000 0.00000 0.58739
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 S 1S 0.00000 0.00000 0.02345 0.02501 0.00000
20 2S 0.00000 0.00000 -0.12157 0.08073 0.00000
21 3S 0.00000 0.00000 0.11485 0.47262 0.00000
22 4S 0.00000 0.00000 0.89230 -0.35050 0.00000
23 5PX 0.18987 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.18987 0.00000 0.00000 0.06745
25 5PZ 0.00000 0.00000 -0.14142 -0.08278 0.00000
26 6PX -0.45349 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 -0.45349 0.00000 0.00000 -0.30849
28 6PZ 0.00000 0.00000 0.31351 0.42247 0.00000
29 7PX -0.46289 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 -0.46289 0.00000 0.00000 0.38318
31 7PZ 0.00000 0.00000 1.08310 -0.57156 0.00000
32 8D 0 0.00000 0.00000 -0.08134 0.38398 0.00000
33 8D+1 0.02980 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.02980 0.00000 0.00000 -0.58739
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V
Eigenvalues -- 0.58423 0.62100 0.63004 0.65315 0.65315
1 1 S 1S 0.00000 -0.06755 -0.02380 0.00000 0.00000
2 2S 0.00000 -0.10912 -0.00603 0.00000 0.00000
3 3S 0.00000 -1.10023 -0.34269 0.00000 0.00000
4 4S 0.00000 1.12739 -0.26796 0.00000 0.00000
5 5PX 0.06745 0.00000 0.00000 -0.21228 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.21228
7 5PZ 0.00000 0.10711 0.21057 0.00000 0.00000
8 6PX -0.30849 0.00000 0.00000 0.82726 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.82726
10 6PZ 0.00000 -0.43622 -0.78545 0.00000 0.00000
11 7PX 0.38318 0.00000 0.00000 -0.61473 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.61473
13 7PZ 0.00000 0.47750 1.14403 0.00000 0.00000
14 8D 0 0.00000 -0.01426 -0.24403 0.00000 0.00000
15 8D+1 0.58739 0.00000 0.00000 0.25582 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.25582
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 S 1S 0.00000 -0.06755 0.02380 0.00000 0.00000
20 2S 0.00000 -0.10912 0.00603 0.00000 0.00000
21 3S 0.00000 -1.10023 0.34269 0.00000 0.00000
22 4S 0.00000 1.12739 0.26796 0.00000 0.00000
23 5PX 0.06745 0.00000 0.00000 -0.21228 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 -0.21228
25 5PZ 0.00000 -0.10711 0.21057 0.00000 0.00000
26 6PX -0.30849 0.00000 0.00000 0.82726 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.82726
28 6PZ 0.00000 0.43622 -0.78545 0.00000 0.00000
29 7PX 0.38318 0.00000 0.00000 -0.61473 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 -0.61473
31 7PZ 0.00000 -0.47750 1.14403 0.00000 0.00000
32 8D 0 0.00000 -0.01426 0.24403 0.00000 0.00000
33 8D+1 -0.58739 0.00000 0.00000 -0.25582 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 -0.25582
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(PIG)--V (PIG)--V (DLTG)-- (DLTG)-- (DLTU)--
Eigenvalues -- 0.68667 0.68667 0.70483 0.70483 0.81654
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.21292 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.21292 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX -0.87180 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -0.87180 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 1.04556 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 1.04556 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.09015 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.09015 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.69210 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.69210 0.72314
19 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
20 2S 0.00000 0.00000 0.00000 0.00000 0.00000
21 3S 0.00000 0.00000 0.00000 0.00000 0.00000
22 4S 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PX -0.21292 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 -0.21292 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6PX 0.87180 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.87180 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 7PX -1.04556 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 -1.04556 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.09015 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.09015 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.69210 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.69210 -0.72314
31 32 33 34 35
(DLTU)-- (SGU)--V (SGG)--V (PIG)--V (PIG)--V
Eigenvalues -- 0.81654 0.88042 1.05646 1.09182 1.09182
1 1 S 1S 0.00000 -0.08024 -0.03651 0.00000 0.00000
2 2S 0.00000 -0.27084 -0.07772 0.00000 0.00000
3 3S 0.00000 -1.52850 -0.63755 0.00000 0.00000
4 4S 0.00000 2.85082 0.35716 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.01715
6 5PY 0.00000 0.00000 0.00000 -0.01715 0.00000
7 5PZ 0.00000 -0.10683 -0.14802 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.12789
9 6PY 0.00000 0.00000 0.00000 0.12789 0.00000
10 6PZ 0.00000 0.41132 0.70464 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.41600
12 7PY 0.00000 0.00000 0.00000 -0.41600 0.00000
13 7PZ 0.00000 -1.43785 -0.59661 0.00000 0.00000
14 8D 0 0.00000 -0.07970 0.54177 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.83032
16 8D-1 0.00000 0.00000 0.00000 0.83032 0.00000
17 8D+2 0.72314 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 S 1S 0.00000 0.08024 -0.03651 0.00000 0.00000
20 2S 0.00000 0.27084 -0.07772 0.00000 0.00000
21 3S 0.00000 1.52850 -0.63755 0.00000 0.00000
22 4S 0.00000 -2.85082 0.35716 0.00000 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.01715
24 5PY 0.00000 0.00000 0.00000 0.01715 0.00000
25 5PZ 0.00000 -0.10683 0.14802 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.12789
27 6PY 0.00000 0.00000 0.00000 -0.12789 0.00000
28 6PZ 0.00000 0.41132 -0.70464 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.41600
30 7PY 0.00000 0.00000 0.00000 0.41600 0.00000
31 7PZ 0.00000 -1.43785 0.59661 0.00000 0.00000
32 8D 0 0.00000 0.07970 0.54177 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.83032
34 8D-1 0.00000 0.00000 0.00000 0.83032 0.00000
35 8D+2 -0.72314 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
(SGU)--V
Eigenvalues -- 1.49754
1 1 S 1S -0.02675
2 2S -0.29737
3 3S -0.82852
4 4S 2.57037
5 5PX 0.00000
6 5PY 0.00000
7 5PZ 0.12363
8 6PX 0.00000
9 6PY 0.00000
10 6PZ -0.43174
11 7PX 0.00000
12 7PY 0.00000
13 7PZ -1.38670
14 8D 0 1.09574
15 8D+1 0.00000
16 8D-1 0.00000
17 8D+2 0.00000
18 8D-2 0.00000
19 2 S 1S 0.02675
20 2S 0.29737
21 3S 0.82852
22 4S -2.57037
23 5PX 0.00000
24 5PY 0.00000
25 5PZ 0.12363
26 6PX 0.00000
27 6PY 0.00000
28 6PZ -0.43174
29 7PX 0.00000
30 7PY 0.00000
31 7PZ -1.38670
32 8D 0 -1.09574
33 8D+1 0.00000
34 8D-1 0.00000
35 8D+2 0.00000
36 8D-2 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08440
2 2S -0.31237 1.15802
3 3S 0.03167 -0.11406 0.26221
4 4S 0.04597 -0.17441 0.27729 0.32537
5 5PX 0.00000 0.00000 0.00000 0.00000 1.05886
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00275 0.01202 -0.01621 -0.05040 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.14377
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00676 -0.02980 0.03801 0.11898 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.14457
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00487 -0.02038 0.03308 0.07986 0.00000
14 8D 0 0.00037 -0.00070 0.00289 -0.01020 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00420
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 S 1S -0.00007 0.00025 -0.00104 -0.00541 0.00000
20 2S 0.00025 -0.00101 0.00322 0.01864 0.00000
21 3S -0.00104 0.00322 -0.01290 -0.03598 0.00000
22 4S -0.00541 0.01864 -0.03598 -0.03453 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 -0.00639
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ -0.00309 0.00940 -0.02223 0.00759 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.01814
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00607 -0.01772 0.04377 -0.02517 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.03148
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00035 0.00201 0.00825 -0.03275 0.00000
32 8D 0 0.00220 -0.00744 0.01408 0.00265 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01581
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 1.05886
7 5PZ 0.00000 1.03357
8 6PX 0.00000 0.00000 0.36140
9 6PY -0.14377 0.00000 0.00000 0.36140
10 6PZ 0.00000 -0.08236 0.00000 0.00000 0.21398
11 7PX 0.00000 0.00000 0.33896 0.00000 0.00000
12 7PY -0.14457 0.00000 0.00000 0.33896 0.00000
13 7PZ 0.00000 -0.05499 0.00000 0.00000 0.12498
14 8D 0 0.00000 0.01449 0.00000 0.00000 -0.03431
15 8D+1 0.00000 0.00000 -0.00972 0.00000 0.00000
16 8D-1 0.00420 0.00000 0.00000 -0.00972 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 S 1S 0.00000 0.00309 0.00000 0.00000 -0.00607
20 2S 0.00000 -0.00940 0.00000 0.00000 0.01772
21 3S 0.00000 0.02223 0.00000 0.00000 -0.04377
22 4S 0.00000 -0.00759 0.00000 0.00000 0.02517
23 5PX 0.00000 0.00000 0.01814 0.00000 0.00000
24 5PY -0.00639 0.00000 0.00000 0.01814 0.00000
25 5PZ 0.00000 -0.03555 0.00000 0.00000 0.08240
26 6PX 0.00000 0.00000 -0.05002 0.00000 0.00000
27 6PY 0.01814 0.00000 0.00000 -0.05002 0.00000
28 6PZ 0.00000 0.08240 0.00000 0.00000 -0.18939
29 7PX 0.00000 0.00000 -0.08087 0.00000 0.00000
30 7PY 0.03148 0.00000 0.00000 -0.08087 0.00000
31 7PZ 0.00000 0.04901 0.00000 0.00000 -0.11269
32 8D 0 0.00000 0.01370 0.00000 0.00000 -0.03095
33 8D+1 0.00000 0.00000 0.03675 0.00000 0.00000
34 8D-1 -0.01581 0.00000 0.00000 0.03675 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.32126
12 7PY 0.00000 0.32126
13 7PZ 0.00000 0.00000 0.07475
14 8D 0 0.00000 0.00000 -0.01916 0.00603
15 8D+1 -0.00547 0.00000 0.00000 0.00000 0.00436
16 8D-1 0.00000 -0.00547 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 S 1S 0.00000 0.00000 -0.00035 0.00220 0.00000
20 2S 0.00000 0.00000 -0.00201 -0.00744 0.00000
21 3S 0.00000 0.00000 -0.00825 0.01408 0.00000
22 4S 0.00000 0.00000 0.03275 0.00265 0.00000
23 5PX 0.03148 0.00000 0.00000 0.00000 0.01581
24 5PY 0.00000 0.03148 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.04901 -0.01370 0.00000
26 6PX -0.08087 0.00000 0.00000 0.00000 -0.03675
27 6PY 0.00000 -0.08087 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 -0.11269 0.03095 0.00000
29 7PX -0.10727 0.00000 0.00000 0.00000 -0.03306
30 7PY 0.00000 -0.10727 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 -0.06854 0.01748 0.00000
32 8D 0 0.00000 0.00000 -0.01748 0.00557 0.00000
33 8D+1 0.03306 0.00000 0.00000 0.00000 -0.00258
34 8D-1 0.00000 0.03306 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00436
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 S 1S 0.00000 0.00000 0.00000 1.08440
20 2S 0.00000 0.00000 0.00000 -0.31237 1.15802
21 3S 0.00000 0.00000 0.00000 0.03167 -0.11406
22 4S 0.00000 0.00000 0.00000 0.04597 -0.17441
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.01581 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00275 -0.01202
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY -0.03675 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 -0.00676 0.02980
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY -0.03306 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 -0.00487 0.02038
32 8D 0 0.00000 0.00000 0.00000 0.00037 -0.00070
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 -0.00258 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.26221
22 4S 0.27729 0.32537
23 5PX 0.00000 0.00000 1.05886
24 5PY 0.00000 0.00000 0.00000 1.05886
25 5PZ 0.01621 0.05040 0.00000 0.00000 1.03357
26 6PX 0.00000 0.00000 -0.14377 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 -0.14377 0.00000
28 6PZ -0.03801 -0.11898 0.00000 0.00000 -0.08236
29 7PX 0.00000 0.00000 -0.14457 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 -0.14457 0.00000
31 7PZ -0.03308 -0.07986 0.00000 0.00000 -0.05499
32 8D 0 0.00289 -0.01020 0.00000 0.00000 -0.01449
33 8D+1 0.00000 0.00000 -0.00420 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 -0.00420 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6PX 0.36140
27 6PY 0.00000 0.36140
28 6PZ 0.00000 0.00000 0.21398
29 7PX 0.33896 0.00000 0.00000 0.32126
30 7PY 0.00000 0.33896 0.00000 0.00000 0.32126
31 7PZ 0.00000 0.00000 0.12498 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.03431 0.00000 0.00000
33 8D+1 0.00972 0.00000 0.00000 0.00547 0.00000
34 8D-1 0.00000 0.00972 0.00000 0.00000 0.00547
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 7PZ 0.07475
32 8D 0 0.01916 0.00603
33 8D+1 0.00000 0.00000 0.00436
34 8D-1 0.00000 0.00000 0.00000 0.00436
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
36 8D-2 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08440
2 2S -0.31237 1.15802
3 3S 0.03167 -0.11406 0.26221
4 4S 0.04597 -0.17441 0.27729 0.32537
5 5PX 0.00000 0.00000 0.00000 0.00000 1.02281
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00275 0.01202 -0.01621 -0.05040 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.05766
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00676 -0.02980 0.03801 0.11898 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.05668
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00487 -0.02038 0.03308 0.07986 0.00000
14 8D 0 0.00037 -0.00070 0.00289 -0.01020 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00986
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 S 1S -0.00007 0.00025 -0.00104 -0.00541 0.00000
20 2S 0.00025 -0.00101 0.00322 0.01864 0.00000
21 3S -0.00104 0.00322 -0.01290 -0.03598 0.00000
22 4S -0.00541 0.01864 -0.03598 -0.03453 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.02966
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ -0.00309 0.00940 -0.02223 0.00759 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.06797
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00607 -0.01772 0.04377 -0.02517 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 -0.05641
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00035 0.00201 0.00825 -0.03275 0.00000
32 8D 0 0.00220 -0.00744 0.01408 0.00265 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01015
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 1.02281
7 5PZ 0.00000 1.03357
8 6PX 0.00000 0.00000 0.15574
9 6PY -0.05766 0.00000 0.00000 0.15574
10 6PZ 0.00000 -0.08236 0.00000 0.00000 0.21398
11 7PX 0.00000 0.00000 0.12904 0.00000 0.00000
12 7PY -0.05668 0.00000 0.00000 0.12904 0.00000
13 7PZ 0.00000 -0.05499 0.00000 0.00000 0.12498
14 8D 0 0.00000 0.01449 0.00000 0.00000 -0.03431
15 8D+1 0.00000 0.00000 -0.02324 0.00000 0.00000
16 8D-1 0.00986 0.00000 0.00000 -0.02324 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 S 1S 0.00000 0.00309 0.00000 0.00000 -0.00607
20 2S 0.00000 -0.00940 0.00000 0.00000 0.01772
21 3S 0.00000 0.02223 0.00000 0.00000 -0.04377
22 4S 0.00000 -0.00759 0.00000 0.00000 0.02517
23 5PX 0.00000 0.00000 -0.06797 0.00000 0.00000
24 5PY 0.02966 0.00000 0.00000 -0.06797 0.00000
25 5PZ 0.00000 -0.03555 0.00000 0.00000 0.08240
26 6PX 0.00000 0.00000 0.15563 0.00000 0.00000
27 6PY -0.06797 0.00000 0.00000 0.15563 0.00000
28 6PZ 0.00000 0.08240 0.00000 0.00000 -0.18939
29 7PX 0.00000 0.00000 0.12904 0.00000 0.00000
30 7PY -0.05641 0.00000 0.00000 0.12904 0.00000
31 7PZ 0.00000 0.04901 0.00000 0.00000 -0.11269
32 8D 0 0.00000 0.01370 0.00000 0.00000 -0.03095
33 8D+1 0.00000 0.00000 0.02323 0.00000 0.00000
34 8D-1 -0.01015 0.00000 0.00000 0.02323 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.10700
12 7PY 0.00000 0.10700
13 7PZ 0.00000 0.00000 0.07475
14 8D 0 0.00000 0.00000 -0.01916 0.00603
15 8D+1 -0.01926 0.00000 0.00000 0.00000 0.00347
16 8D-1 0.00000 -0.01926 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 S 1S 0.00000 0.00000 -0.00035 0.00220 0.00000
20 2S 0.00000 0.00000 -0.00201 -0.00744 0.00000
21 3S 0.00000 0.00000 -0.00825 0.01408 0.00000
22 4S 0.00000 0.00000 0.03275 0.00265 0.00000
23 5PX -0.05641 0.00000 0.00000 0.00000 0.01015
24 5PY 0.00000 -0.05641 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.04901 -0.01370 0.00000
26 6PX 0.12904 0.00000 0.00000 0.00000 -0.02323
27 6PY 0.00000 0.12904 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 -0.11269 0.03095 0.00000
29 7PX 0.10700 0.00000 0.00000 0.00000 -0.01926
30 7PY 0.00000 0.10700 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 -0.06854 0.01748 0.00000
32 8D 0 0.00000 0.00000 -0.01748 0.00557 0.00000
33 8D+1 0.01926 0.00000 0.00000 0.00000 -0.00347
34 8D-1 0.00000 0.01926 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00347
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 S 1S 0.00000 0.00000 0.00000 1.08440
20 2S 0.00000 0.00000 0.00000 -0.31237 1.15802
21 3S 0.00000 0.00000 0.00000 0.03167 -0.11406
22 4S 0.00000 0.00000 0.00000 0.04597 -0.17441
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.01015 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00275 -0.01202
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY -0.02323 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 -0.00676 0.02980
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY -0.01926 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 -0.00487 0.02038
32 8D 0 0.00000 0.00000 0.00000 0.00037 -0.00070
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 -0.00347 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.26221
22 4S 0.27729 0.32537
23 5PX 0.00000 0.00000 1.02281
24 5PY 0.00000 0.00000 0.00000 1.02281
25 5PZ 0.01621 0.05040 0.00000 0.00000 1.03357
26 6PX 0.00000 0.00000 -0.05766 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 -0.05766 0.00000
28 6PZ -0.03801 -0.11898 0.00000 0.00000 -0.08236
29 7PX 0.00000 0.00000 -0.05668 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 -0.05668 0.00000
31 7PZ -0.03308 -0.07986 0.00000 0.00000 -0.05499
32 8D 0 0.00289 -0.01020 0.00000 0.00000 -0.01449
33 8D+1 0.00000 0.00000 -0.00986 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 -0.00986 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6PX 0.15574
27 6PY 0.00000 0.15574
28 6PZ 0.00000 0.00000 0.21398
29 7PX 0.12904 0.00000 0.00000 0.10700
30 7PY 0.00000 0.12904 0.00000 0.00000 0.10700
31 7PZ 0.00000 0.00000 0.12498 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.03431 0.00000 0.00000
33 8D+1 0.02324 0.00000 0.00000 0.01926 0.00000
34 8D-1 0.00000 0.02324 0.00000 0.00000 0.01926
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 7PZ 0.07475
32 8D 0 0.01916 0.00603
33 8D+1 0.00000 0.00000 0.00347
34 8D-1 0.00000 0.00000 0.00000 0.00347
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
36 8D-2 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 S 1S 2.16879
2 2S -0.16977 2.31604
3 3S -0.00290 -0.03911 0.52443
4 4S 0.00399 -0.10360 0.46971 0.65074
5 5PX 0.00000 0.00000 0.00000 0.00000 2.08167
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.06678
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01797
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 S 1S 0.00000 0.00000 0.00000 -0.00006 0.00000
20 2S 0.00000 0.00000 0.00003 0.00160 0.00000
21 3S 0.00000 0.00003 -0.00211 -0.01445 0.00000
22 4S -0.00006 0.00160 -0.01445 -0.02478 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 -0.00030 0.00032 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00008
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00001 -0.00043 0.01183 -0.01028 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 -0.00039
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00001 0.00050 0.00706 -0.03546 0.00000
32 8D 0 0.00001 -0.00045 0.00523 0.00080 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00018
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 2.08167
7 5PZ 0.00000 2.06714
8 6PX 0.00000 0.00000 0.51714
9 6PY -0.06678 0.00000 0.00000 0.51714
10 6PZ 0.00000 -0.05461 0.00000 0.00000 0.42796
11 7PX 0.00000 0.00000 0.29241 0.00000 0.00000
12 7PY -0.01797 0.00000 0.00000 0.29241 0.00000
13 7PZ 0.00000 -0.00982 0.00000 0.00000 0.15618
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00001
20 2S 0.00000 0.00000 0.00000 0.00000 -0.00043
21 3S 0.00000 -0.00030 0.00000 0.00000 0.01183
22 4S 0.00000 0.00032 0.00000 0.00000 -0.01028
23 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 -0.00008 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00242
26 6PX 0.00000 0.00000 0.00425 0.00000 0.00000
27 6PY -0.00008 0.00000 0.00000 0.00425 0.00000
28 6PZ 0.00000 -0.00242 0.00000 0.00000 0.08039
29 7PX 0.00000 0.00000 0.00724 0.00000 0.00000
30 7PY -0.00039 0.00000 0.00000 0.00724 0.00000
31 7PZ 0.00000 -0.00381 0.00000 0.00000 0.06258
32 8D 0 0.00000 -0.00090 0.00000 0.00000 0.01613
33 8D+1 0.00000 0.00000 0.00631 0.00000 0.00000
34 8D-1 -0.00018 0.00000 0.00000 0.00631 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.42826
12 7PY 0.00000 0.42826
13 7PZ 0.00000 0.00000 0.14950
14 8D 0 0.00000 0.00000 0.00000 0.01206
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00782
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 S 1S 0.00000 0.00000 0.00001 0.00001 0.00000
20 2S 0.00000 0.00000 0.00050 -0.00045 0.00000
21 3S 0.00000 0.00000 0.00706 0.00523 0.00000
22 4S 0.00000 0.00000 -0.03546 0.00080 0.00000
23 5PX -0.00039 0.00000 0.00000 0.00000 -0.00018
24 5PY 0.00000 -0.00039 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 -0.00381 -0.00090 0.00000
26 6PX 0.00724 0.00000 0.00000 0.00000 0.00631
27 6PY 0.00000 0.00724 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.06258 0.01613 0.00000
29 7PX -0.00011 0.00000 0.00000 0.00000 0.00923
30 7PY 0.00000 -0.00011 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.04580 0.00299 0.00000
32 8D 0 0.00000 0.00000 0.00299 0.00278 0.00000
33 8D+1 0.00923 0.00000 0.00000 0.00000 0.00139
34 8D-1 0.00000 0.00923 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00782
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 S 1S 0.00000 0.00000 0.00000 2.16879
20 2S 0.00000 0.00000 0.00000 -0.16977 2.31604
21 3S 0.00000 0.00000 0.00000 -0.00290 -0.03911
22 4S 0.00000 0.00000 0.00000 0.00399 -0.10360
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY -0.00018 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00631 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00923 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00139 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.52443
22 4S 0.46971 0.65074
23 5PX 0.00000 0.00000 2.08167
24 5PY 0.00000 0.00000 0.00000 2.08167
25 5PZ 0.00000 0.00000 0.00000 0.00000 2.06714
26 6PX 0.00000 0.00000 -0.06678 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 -0.06678 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05461
29 7PX 0.00000 0.00000 -0.01797 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 -0.01797 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00982
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6PX 0.51714
27 6PY 0.00000 0.51714
28 6PZ 0.00000 0.00000 0.42796
29 7PX 0.29241 0.00000 0.00000 0.42826
30 7PY 0.00000 0.29241 0.00000 0.00000 0.42826
31 7PZ 0.00000 0.00000 0.15618 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 7PZ 0.14950
32 8D 0 0.00000 0.01206
33 8D+1 0.00000 0.00000 0.00782
34 8D-1 0.00000 0.00000 0.00000 0.00782
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
36 8D-2 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 S 1S 2.00008 1.00004 1.00004 0.00000
2 2S 2.00481 1.00241 1.00241 0.00000
3 3S 0.95943 0.47971 0.47971 0.00000
4 4S 0.93853 0.46927 0.46927 0.00000
5 5PX 1.99627 0.99870 0.99757 0.00114
6 5PY 1.99627 0.99870 0.99757 0.00114
7 5PZ 1.99561 0.99781 0.99781 0.00000
8 6PX 0.76048 0.51525 0.24523 0.27002
9 6PY 0.76048 0.51525 0.24523 0.27002
10 6PZ 0.68734 0.34367 0.34367 0.00000
11 7PX 0.71867 0.47151 0.24716 0.22435
12 7PY 0.71867 0.47151 0.24716 0.22435
13 7PZ 0.37553 0.18777 0.18777 0.00000
14 8D 0 0.03866 0.01933 0.01933 0.00000
15 8D+1 0.02458 0.01454 0.01004 0.00450
16 8D-1 0.02458 0.01454 0.01004 0.00450
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 2 S 1S 2.00008 1.00004 1.00004 0.00000
20 2S 2.00481 1.00241 1.00241 0.00000
21 3S 0.95943 0.47971 0.47971 0.00000
22 4S 0.93853 0.46927 0.46927 0.00000
23 5PX 1.99627 0.99870 0.99757 0.00114
24 5PY 1.99627 0.99870 0.99757 0.00114
25 5PZ 1.99561 0.99781 0.99781 0.00000
26 6PX 0.76048 0.51525 0.24523 0.27002
27 6PY 0.76048 0.51525 0.24523 0.27002
28 6PZ 0.68734 0.34367 0.34367 0.00000
29 7PX 0.71867 0.47151 0.24716 0.22435
30 7PY 0.71867 0.47151 0.24716 0.22435
31 7PZ 0.37553 0.18777 0.18777 0.00000
32 8D 0 0.03866 0.01933 0.01933 0.00000
33 8D+1 0.02458 0.01454 0.01004 0.00450
34 8D-1 0.02458 0.01454 0.01004 0.00450
35 8D+2 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 S 15.717218 0.282782
2 S 0.282782 15.717218
Atomic-Atomic Spin Densities.
1 2
1 S 1.292785 -0.292785
2 S -0.292785 1.292785
Mulliken charges and spin densities:
1 2
1 S 0.000000 1.000000
2 S 0.000000 1.000000
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 S 0.000000 1.000000
2 S 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 161.4108
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -26.1257 YY= -26.1257 ZZ= -24.3545
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.5904 YY= -0.5904 ZZ= 1.1807
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -33.3911 YYYY= -33.3911 ZZZZ= -160.3092 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -11.1304 XXZZ= -34.7460 YYZZ= -34.7460
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.084642117266D+01 E-N=-2.034998378008D+03 KE= 7.950597607870D+02
Symmetry AG KE= 3.237137043854D+02
Symmetry B1G KE= 7.086717772671D-35
Symmetry B2G KE= 3.718507251581D+01
Symmetry B3G KE= 3.718507251581D+01
Symmetry AU KE= 2.036769073977D-34
Symmetry B1U KE= 3.201680987947D+02
Symmetry B2U KE= 3.840390628764D+01
Symmetry B3U KE= 3.840390628764D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -92.019494 121.178267
2 (SGU)--O -92.019492 121.179156
3 (SGG)--O -9.020631 18.716218
4 (SGU)--O -9.020376 18.714863
5 (SGG)--O -6.705341 17.573543
6 (SGU)--O -6.705341 17.591748
7 (PIU)--O -6.705274 17.592992
8 (PIU)--O -6.705274 17.592992
9 (PIG)--O -6.698986 17.593822
10 (PIG)--O -6.698132 17.593822
11 (SGG)--O -1.112559 2.299728
12 (SGU)--O -0.861697 2.598283
13 (SGG)--O -0.535267 2.089097
14 (PIU)--O -0.529888 1.608961
15 (PIU)--O -0.529888 1.608961
16 (PIG)--O -0.369411 1.997428
17 (PIG)--O -0.369411 1.997428
18 (SGU)--V 0.140013 1.891049
19 (SGG)--V 0.467376 1.444537
20 (PIU)--V 0.584232 1.538822
21 (PIU)--V 0.584232 1.538822
22 (SGG)--V 0.621002 2.849659
23 (SGU)--V 0.630042 2.985076
24 (PIU)--V 0.653150 2.872569
25 (PIU)--V 0.653150 2.872569
26 (PIG)--V 0.686668 2.771834
27 (PIG)--V 0.686668 2.771834
28 (DLTG)--V 0.704834 1.613587
29 (DLTG)--V 0.704834 1.613587
30 (DLTU)--V 0.816537 1.745183
31 (DLTU)--V 0.816537 1.745183
32 (SGU)--V 0.880425 3.219548
33 (SGG)--V 1.056465 2.998136
34 (PIG)--V 1.091822 2.047460
35 (PIG)--V 1.091822 2.047460
36 (SGU)--V 1.497536 3.040074
Total kinetic energy from orbitals= 7.990546172371D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 S(33) 0.00000 0.00000 0.00000 0.00000
2 S(33) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 1.028050 1.028050 -2.056101
2 Atom 1.028050 1.028050 -2.056101
--------------------------------------------------------
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 -2.0561 -84.298 -30.080 -28.119 0.0000 0.0000 1.0000
1 S(33) Bbb 1.0281 42.149 15.040 14.059 1.0000 0.0000 0.0000
Bcc 1.0281 42.149 15.040 14.059 0.0000 1.0000 0.0000
Baa -2.0561 -84.298 -30.080 -28.119 0.0000 0.0000 1.0000
2 S(33) Bbb 1.0281 42.149 15.040 14.059 1.0000 0.0087 0.0000
Bcc 1.0281 42.149 15.040 14.059 -0.0087 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:05:27 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\S2(3)\LOOS\26-Mar-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\S\S,1,1.91215538\\Ver
sion=ES64L-G09RevD.01\State=3-SGG\HF=-795.0493352\MP2=-795.306255\MP3=
-795.3204208\PUHF=-795.0493352\PMP2-0=-795.306255\MP4SDQ=-795.3213316\
CCSD=-795.3204626\CCSD(T)=-795.330909\RMSD=7.605e-09\PG=D*H [C*(S1.S1)
]\\@
THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED
IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION.
ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE
DETERMINED TO MAKE THEM OTHERWISE.
-- F. SCOTT FITZGERALD
Job cpu time: 0 days 0 hours 0 minutes 11.3 seconds.
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:05:27 2019.
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