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srDFT_G2/G09/Small_core/Molecules/vtz/P2.out
Emmanuel Giner afbbf3f1bc added Small core data CC
2019-03-28 00:25:00 +01:00

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Entering Gaussian System, Link 0=g09
Input=P2.inp
Output=P2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-1047.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1050.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 20:47:41 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
P
P 1 PP
Variables:
PP 1.89532
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= 31 31
AtmWgt= 30.9737634 30.9737634
NucSpn= 1 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 1.1316000 1.1316000
AtZNuc= 15.0000000 15.0000000
Leave Link 101 at Wed Mar 27 20:47:41 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 15 0 0.000000 0.000000 0.000000
2 15 0 0.000000 0.000000 1.895316
---------------------------------------------------------------------
Stoichiometry P2
Framework group D*H[C*(P.P)]
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 15 0 0.000000 0.000000 0.947658
2 15 0 0.000000 0.000000 -0.947658
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 9.0842665 9.0842665
Leave Link 202 at Wed Mar 27 20:47:41 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 24 primitive shells out of 120 were deleted.
AO basis set (Overlap normalization):
Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.790814276611
0.3124000000D+06 0.5764091004D-04
0.4680000000D+05 0.4478410293D-03
0.1065000000D+05 0.2346978532D-02
0.3018000000D+04 0.9772573146D-02
0.9868000000D+03 0.3411096726D-01
0.3574000000D+03 0.1000955474D+00
0.1396000000D+03 0.2340950740D+00
0.5763000000D+02 0.3818858240D+00
0.2460000000D+02 0.3174111914D+00
0.1012000000D+02 0.7089576183D-01
0.1805000000D+01 0.4038263680D-02
Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 1.790814276611
0.3018000000D+04 -0.1081317431D-04
0.9868000000D+03 -0.2023738393D-03
0.3574000000D+03 -0.1662574110D-02
0.1396000000D+03 -0.1076395590D-01
0.5763000000D+02 -0.4608972279D-01
0.2460000000D+02 -0.1034635888D+00
0.1012000000D+02 0.5591776592D-01
0.4283000000D+01 0.5310306353D+00
0.1805000000D+01 0.5202543715D+00
Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 1.790814276611
0.3018000000D+04 -0.1892550663D-05
0.9868000000D+03 0.5428187278D-05
0.1396000000D+03 0.2660144015D-03
0.5763000000D+02 0.9877977341D-03
0.2460000000D+02 0.4720659090D-02
0.1012000000D+02 -0.3298171869D-02
0.4283000000D+01 -0.7260629942D-01
0.1805000000D+01 -0.3366220404D+00
0.2782000000D+00 0.1153296401D+01
Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.790814276611
0.6158000000D+00 0.1000000000D+01
Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.790814276611
0.1055000000D+00 0.1000000000D+01
Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.790814276611
0.5049000000D+03 0.2432259834D-02
0.1194000000D+03 0.1929407536D-01
0.3796000000D+02 0.8841910987D-01
0.1395000000D+02 0.2545303458D+00
0.5457000000D+01 0.4398877607D+00
0.2177000000D+01 0.3832874854D+00
Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.790814276611
0.1194000000D+03 -0.9580976701D-04
0.3796000000D+02 -0.7898985479D-03
0.1395000000D+02 -0.6425118319D-02
0.5457000000D+01 -0.1491216401D-01
0.2177000000D+01 -0.3173538774D-01
0.2877000000D+00 0.1011555363D+01
Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.790814276611
0.8010000000D+00 0.1000000000D+01
Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.790814276611
0.9714000000D-01 0.1000000000D+01
Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.790814276611
0.2160000000D+00 0.1000000000D+01
Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.790814276611
0.6520000000D+00 0.1000000000D+01
Atom P1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 1.790814276611
0.4520000000D+00 0.1000000000D+01
Atom P2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 -1.790814276611
0.3124000000D+06 0.5764091004D-04
0.4680000000D+05 0.4478410293D-03
0.1065000000D+05 0.2346978532D-02
0.3018000000D+04 0.9772573146D-02
0.9868000000D+03 0.3411096726D-01
0.3574000000D+03 0.1000955474D+00
0.1396000000D+03 0.2340950740D+00
0.5763000000D+02 0.3818858240D+00
0.2460000000D+02 0.3174111914D+00
0.1012000000D+02 0.7089576183D-01
0.1805000000D+01 0.4038263680D-02
Atom P2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 -1.790814276611
0.3018000000D+04 -0.1081317431D-04
0.9868000000D+03 -0.2023738393D-03
0.3574000000D+03 -0.1662574110D-02
0.1396000000D+03 -0.1076395590D-01
0.5763000000D+02 -0.4608972279D-01
0.2460000000D+02 -0.1034635888D+00
0.1012000000D+02 0.5591776592D-01
0.4283000000D+01 0.5310306353D+00
0.1805000000D+01 0.5202543715D+00
Atom P2 Shell 15 S 9 bf 37 - 37 0.000000000000 0.000000000000 -1.790814276611
0.3018000000D+04 -0.1892550663D-05
0.9868000000D+03 0.5428187278D-05
0.1396000000D+03 0.2660144015D-03
0.5763000000D+02 0.9877977341D-03
0.2460000000D+02 0.4720659090D-02
0.1012000000D+02 -0.3298171869D-02
0.4283000000D+01 -0.7260629942D-01
0.1805000000D+01 -0.3366220404D+00
0.2782000000D+00 0.1153296401D+01
Atom P2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -1.790814276611
0.6158000000D+00 0.1000000000D+01
Atom P2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -1.790814276611
0.1055000000D+00 0.1000000000D+01
Atom P2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 -1.790814276611
0.5049000000D+03 0.2432259834D-02
0.1194000000D+03 0.1929407536D-01
0.3796000000D+02 0.8841910987D-01
0.1395000000D+02 0.2545303458D+00
0.5457000000D+01 0.4398877607D+00
0.2177000000D+01 0.3832874854D+00
Atom P2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 -1.790814276611
0.1194000000D+03 -0.9580976701D-04
0.3796000000D+02 -0.7898985479D-03
0.1395000000D+02 -0.6425118319D-02
0.5457000000D+01 -0.1491216401D-01
0.2177000000D+01 -0.3173538774D-01
0.2877000000D+00 0.1011555363D+01
Atom P2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -1.790814276611
0.8010000000D+00 0.1000000000D+01
Atom P2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -1.790814276611
0.9714000000D-01 0.1000000000D+01
Atom P2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -1.790814276611
0.2160000000D+00 0.1000000000D+01
Atom P2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -1.790814276611
0.6520000000D+00 0.1000000000D+01
Atom P2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -1.790814276611
0.4520000000D+00 0.1000000000D+01
There are 18 symmetry adapted cartesian basis functions of AG symmetry.
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
There are 9 symmetry adapted cartesian basis functions of B2G symmetry.
There are 9 symmetry adapted cartesian basis functions of B3G symmetry.
There are 3 symmetry adapted cartesian basis functions of AU symmetry.
There are 18 symmetry adapted cartesian basis functions of B1U symmetry.
There are 9 symmetry adapted cartesian basis functions of B2U symmetry.
There are 9 symmetry adapted cartesian basis functions of B3U symmetry.
There are 15 symmetry adapted basis functions of AG symmetry.
There are 3 symmetry adapted basis functions of B1G symmetry.
There are 8 symmetry adapted basis functions of B2G symmetry.
There are 8 symmetry adapted basis functions of B3G symmetry.
There are 3 symmetry adapted basis functions of AU symmetry.
There are 15 symmetry adapted basis functions of B1U symmetry.
There are 8 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
68 basis functions, 190 primitive gaussians, 78 cartesian basis functions
15 alpha electrons 15 beta electrons
nuclear repulsion energy 62.8205847303 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 Wed Mar 27 20:47:42 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= 68 RedAO= T EigKep= 2.78D-03 NBF= 15 3 8 8 3 15 8 8
NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8
Leave Link 302 at Wed Mar 27 20:47:42 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 20:47:42 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 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= -680.814344916195
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
(PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG)
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG)
(SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU)
(SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU)
(DLTG) (DLTG) (DLTG) (DLTG) (DLTU) (DLTU) (PHIU)
(PHIU) (PIG) (PIG) (PHIG) (PHIG) (SGU) (PIU) (PIU)
(SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU)
(PIG) (PIG) (SGU) (SGG) (SGG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Wed Mar 27 20:47:42 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=4809903.
IVT= 38098 IEndB= 38098 NGot= 33554432 MDV= 32790873
LenX= 32790873 LenY= 32784348
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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -681.432785046281
DIIS: error= 6.55D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -681.432785046281 IErMin= 1 ErrMin= 6.55D-02
ErrMax= 6.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 1.74D-01
IDIUse=3 WtCom= 3.45D-01 WtEn= 6.55D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.385 Goal= None Shift= 0.000
GapD= 0.385 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.68D-03 MaxDP=5.92D-02 OVMax= 7.22D-02
Cycle 2 Pass 1 IDiag 1:
E= -681.461288349489 Delta-E= -0.028503303208 Rises=F Damp=T
DIIS: error= 3.26D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -681.461288349489 IErMin= 2 ErrMin= 3.26D-02
ErrMax= 3.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-02 BMatP= 1.74D-01
IDIUse=3 WtCom= 6.74D-01 WtEn= 3.26D-01
Coeff-Com: -0.942D+00 0.194D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.635D+00 0.163D+01
Gap= 0.393 Goal= None Shift= 0.000
RMSDP=1.75D-03 MaxDP=2.93D-02 DE=-2.85D-02 OVMax= 1.99D-02
Cycle 3 Pass 1 IDiag 1:
E= -681.489392094780 Delta-E= -0.028103745291 Rises=F Damp=F
DIIS: error= 2.02D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -681.489392094780 IErMin= 3 ErrMin= 2.02D-03
ErrMax= 2.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-05 BMatP= 4.24D-02
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02
Coeff-Com: -0.102D-03-0.103D-01 0.101D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.100D-03-0.101D-01 0.101D+01
Gap= 0.393 Goal= None Shift= 0.000
RMSDP=2.12D-04 MaxDP=3.35D-03 DE=-2.81D-02 OVMax= 6.49D-03
Cycle 4 Pass 1 IDiag 1:
E= -681.489553811245 Delta-E= -0.000161716464 Rises=F Damp=F
DIIS: error= 5.53D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -681.489553811245 IErMin= 4 ErrMin= 5.53D-04
ErrMax= 5.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-06 BMatP= 8.46D-05
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.53D-03
Coeff-Com: 0.332D-01-0.705D-01-0.826D-01 0.112D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.330D-01-0.702D-01-0.822D-01 0.112D+01
Gap= 0.394 Goal= None Shift= 0.000
RMSDP=7.05D-05 MaxDP=1.19D-03 DE=-1.62D-04 OVMax= 2.07D-03
Cycle 5 Pass 1 IDiag 1:
E= -681.489575264623 Delta-E= -0.000021453379 Rises=F Damp=F
DIIS: error= 1.24D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -681.489575264623 IErMin= 5 ErrMin= 1.24D-04
ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-07 BMatP= 8.18D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03
Coeff-Com: -0.495D-02 0.120D-01-0.424D-01-0.232D+00 0.127D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.495D-02 0.120D-01-0.424D-01-0.232D+00 0.127D+01
Gap= 0.394 Goal= None Shift= 0.000
RMSDP=2.25D-05 MaxDP=3.38D-04 DE=-2.15D-05 OVMax= 6.89D-04
Cycle 6 Pass 1 IDiag 1:
E= -681.489576953765 Delta-E= -0.000001689142 Rises=F Damp=F
DIIS: error= 2.45D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -681.489576953765 IErMin= 6 ErrMin= 2.45D-05
ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 5.11D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.409D-03-0.119D-02 0.126D-01 0.139D-01-0.231D+00 0.121D+01
Coeff: 0.409D-03-0.119D-02 0.126D-01 0.139D-01-0.231D+00 0.121D+01
Gap= 0.394 Goal= None Shift= 0.000
RMSDP=2.91D-06 MaxDP=4.07D-05 DE=-1.69D-06 OVMax= 1.24D-04
Cycle 7 Pass 1 IDiag 1:
E= -681.489576993041 Delta-E= -0.000000039276 Rises=F Damp=F
DIIS: error= 6.96D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -681.489576993041 IErMin= 7 ErrMin= 6.96D-06
ErrMax= 6.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-10 BMatP= 1.13D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.121D-03-0.228D-03-0.225D-02 0.930D-02 0.444D-02-0.403D+00
Coeff-Com: 0.139D+01
Coeff: 0.121D-03-0.228D-03-0.225D-02 0.930D-02 0.444D-02-0.403D+00
Coeff: 0.139D+01
Gap= 0.394 Goal= None Shift= 0.000
RMSDP=1.02D-06 MaxDP=1.33D-05 DE=-3.93D-08 OVMax= 4.39D-05
Cycle 8 Pass 1 IDiag 1:
E= -681.489576995740 Delta-E= -0.000000002699 Rises=F Damp=F
DIIS: error= 2.10D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -681.489576995740 IErMin= 8 ErrMin= 2.10D-07
ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 7.02D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.250D-04 0.480D-04 0.355D-03-0.170D-02-0.932D-04 0.736D-01
Coeff-Com: -0.285D+00 0.121D+01
Coeff: -0.250D-04 0.480D-04 0.355D-03-0.170D-02-0.932D-04 0.736D-01
Coeff: -0.285D+00 0.121D+01
Gap= 0.394 Goal= None Shift= 0.000
RMSDP=5.08D-08 MaxDP=6.39D-07 DE=-2.70D-09 OVMax= 1.60D-06
Cycle 9 Pass 1 IDiag 1:
E= -681.489576995744 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 2.38D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -681.489576995744 IErMin= 9 ErrMin= 2.38D-08
ErrMax= 2.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-14 BMatP= 2.47D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.463D-05-0.878D-05-0.580D-04 0.279D-03 0.517D-04-0.129D-01
Coeff-Com: 0.513D-01-0.266D+00 0.123D+01
Coeff: 0.463D-05-0.878D-05-0.580D-04 0.279D-03 0.517D-04-0.129D-01
Coeff: 0.513D-01-0.266D+00 0.123D+01
Gap= 0.394 Goal= None Shift= 0.000
RMSDP=5.99D-09 MaxDP=7.30D-08 DE=-4.09D-12 OVMax= 1.13D-07
SCF Done: E(ROHF) = -681.489576996 A.U. after 9 cycles
NFock= 9 Conv=0.60D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 6.813876540484D+02 PE=-1.749863163571D+03 EE= 3.241653477964D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 20:47:43 2019, MaxMem= 33554432 cpu: 0.5
(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>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.01D-05
Largest core mixing into a valence orbital is 5.30D-06
Largest valence mixing into a core orbital is 1.01D-05
Largest core mixing into a valence orbital is 5.30D-06
Range of M.O.s used for correlation: 3 68
NBasis= 68 NAE= 15 NBE= 15 NFC= 2 NFV= 0
NROrb= 66 NOA= 13 NOB= 13 NVA= 53 NVB= 53
Singles contribution to E2= -0.7501020727D-15
Leave Link 801 at Wed Mar 27 20:47:44 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 13 LenV= 33206298
LASXX= 204645 LTotXX= 204645 LenRXX= 429685
LTotAB= 225040 MaxLAS= 1487772 LenRXY= 0
NonZer= 634330 LenScr= 1441792 LnRSAI= 1487772
LnScr1= 2883584 LExtra= 0 Total= 6242833
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 13.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 13 LenV= 33206298
LASXX= 204645 LTotXX= 204645 LenRXX= 348989
LTotAB= 144344 MaxLAS= 1487772 LenRXY= 0
NonZer= 553634 LenScr= 1441792 LnRSAI= 1487772
LnScr1= 2883584 LExtra= 0 Total= 6162137
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 13.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2300318875D-01 E2= -0.4654578273D-01
alpha-beta T2 = 0.1307886635D+00 E2= -0.2694242857D+00
beta-beta T2 = 0.2300318875D-01 E2= -0.4654578273D-01
ANorm= 0.1084801844D+01
E2 = -0.3625158512D+00 EUMP2 = -0.68185209284692D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.68148957700D+03 E(PMP2)= -0.68185209285D+03
Leave Link 804 at Wed Mar 27 20:47:46 2019, MaxMem= 33554432 cpu: 1.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 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=4702969.
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= 2346 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= 494
NAB= 169 NAA= 78 NBB= 78.
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
MP4(R+Q)= 0.30297859D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.7196449D-01 conv= 1.00D-05.
RLE energy= -0.3475220417
E3= -0.14657143D-01 EROMP3= -0.68186674999D+03
E4(SDQ)= 0.46998293D-03 ROMP4(SDQ)= -0.68186628001D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.34687513 E(Corr)= -681.83645213
NORM(A)= 0.10746714D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 5.2600588D-01 conv= 1.00D-05.
RLE energy= -0.3553499591
DE(Corr)= -0.36233991 E(CORR)= -681.85191690 Delta=-1.55D-02
NORM(A)= 0.10791294D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 3.0093030D-01 conv= 1.00D-05.
RLE energy= -0.3645824831
DE(Corr)= -0.36851899 E(CORR)= -681.85809599 Delta=-6.18D-03
NORM(A)= 0.10857147D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 2.3255098D-01 conv= 1.00D-05.
RLE energy= -0.3782779167
DE(Corr)= -0.37006954 E(CORR)= -681.85964654 Delta=-1.55D-03
NORM(A)= 0.11002131D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 4.6616587D-02 conv= 1.00D-05.
RLE energy= -0.3754675130
DE(Corr)= -0.37749421 E(CORR)= -681.86707121 Delta=-7.42D-03
NORM(A)= 0.10975357D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 2.0835593D-02 conv= 1.00D-05.
RLE energy= -0.3764764675
DE(Corr)= -0.37592894 E(CORR)= -681.86550594 Delta= 1.57D-03
NORM(A)= 0.10988092D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 1.6204118D-03 conv= 1.00D-05.
RLE energy= -0.3764652607
DE(Corr)= -0.37647408 E(CORR)= -681.86605107 Delta=-5.45D-04
NORM(A)= 0.10988119D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 5.5083196D-04 conv= 1.00D-05.
RLE energy= -0.3764685635
DE(Corr)= -0.37646776 E(CORR)= -681.86604476 Delta= 6.32D-06
NORM(A)= 0.10988117D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 1.6594752D-04 conv= 1.00D-05.
RLE energy= -0.3764674804
DE(Corr)= -0.37646685 E(CORR)= -681.86604384 Delta= 9.12D-07
NORM(A)= 0.10988114D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 6.0501114D-05 conv= 1.00D-05.
RLE energy= -0.3764680639
DE(Corr)= -0.37646759 E(CORR)= -681.86604459 Delta=-7.42D-07
NORM(A)= 0.10988120D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 1.6086813D-05 conv= 1.00D-05.
RLE energy= -0.3764677344
DE(Corr)= -0.37646775 E(CORR)= -681.86604474 Delta=-1.57D-07
NORM(A)= 0.10988120D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 4.6646987D-06 conv= 1.00D-05.
RLE energy= -0.3764679158
DE(Corr)= -0.37646789 E(CORR)= -681.86604488 Delta=-1.37D-07
NORM(A)= 0.10988122D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 1.7948131D-06 conv= 1.00D-05.
RLE energy= -0.3764678764
DE(Corr)= -0.37646786 E(CORR)= -681.86604486 Delta= 2.11D-08
NORM(A)= 0.10988122D+01
CI/CC converged in 13 iterations to DelEn= 2.11D-08 Conv= 1.00D-07 ErrA1= 1.79D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 15 15 16 16 -0.115325D+00
ABAB 14 14 17 17 -0.115325D+00
Largest amplitude= 1.15D-01
Time for triples= 85.86 seconds.
T4(CCSD)= -0.24471436D-01
T5(CCSD)= 0.60988007D-03
CCSD(T)= -0.68188990642D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 21:00:55 2019, MaxMem= 33554432 cpu: 102.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (DLTG)
(DLTG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU)
(SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU)
(DLTG) (DLTG) (DLTG) (DLTG) (PHIU) (PHIU) (DLTU)
(DLTU) (PHIG) (PHIG) (PIG) (PIG) (SGU) (PIU) (PIU)
(SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU)
(PIG) (PIG) (SGU) (SGG) (SGG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -79.97334 -79.97333 -7.51630 -7.51561 -5.40821
Alpha occ. eigenvalues -- -5.40715 -5.40715 -5.40689 -5.40689 -5.40590
Alpha occ. eigenvalues -- -0.89983 -0.60600 -0.40640 -0.36971 -0.36971
Alpha virt. eigenvalues -- 0.02410 0.02410 0.17540 0.29180 0.33754
Alpha virt. eigenvalues -- 0.33754 0.37443 0.37840 0.37840 0.40006
Alpha virt. eigenvalues -- 0.46567 0.46567 0.47266 0.47266 0.55357
Alpha virt. eigenvalues -- 0.55357 0.62439 0.78541 0.78541 0.78591
Alpha virt. eigenvalues -- 1.07871 1.35158 1.35254 1.35254 1.42356
Alpha virt. eigenvalues -- 1.42356 1.50328 1.50328 1.51199 1.51199
Alpha virt. eigenvalues -- 1.55136 1.55136 1.64737 1.64737 1.65790
Alpha virt. eigenvalues -- 1.65790 1.71711 1.83016 1.83016 1.90484
Alpha virt. eigenvalues -- 1.93317 1.93317 2.08582 2.08582 2.15452
Alpha virt. eigenvalues -- 2.20460 2.20460 2.62328 2.62328 2.71723
Alpha virt. eigenvalues -- 2.84079 3.06320 4.66315
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -79.97334 -79.97333 -7.51630 -7.51561 -5.40821
1 1 P 1S 0.70783 0.70783 -0.19267 -0.19276 -0.00036
2 2S -0.00237 -0.00233 0.70288 0.70280 0.00156
3 3S 0.00026 0.00038 -0.00583 -0.00702 -0.00117
4 4S -0.00061 -0.00066 0.04315 0.04366 -0.00066
5 5S -0.00007 -0.00006 0.00164 0.00299 0.00034
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00003 -0.00004 -0.00040 -0.00031 0.67940
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -0.00001 -0.00014 -0.00018 0.00090 -0.00150
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00004 0.00005 -0.00037 -0.00039 0.05408
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00001 0.00000 -0.00030 -0.00082 0.00074
18 10D 0 0.00000 0.00005 0.00050 0.00003 0.00030
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00001 0.00001 -0.00014 -0.00036 -0.00064
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00001 -0.00002 -0.00015 0.00005 -0.00006
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 P 1S 0.70783 -0.70783 -0.19267 0.19276 -0.00036
36 2S -0.00237 0.00233 0.70288 -0.70280 0.00156
37 3S 0.00026 -0.00038 -0.00583 0.00702 -0.00117
38 4S -0.00061 0.00066 0.04315 -0.04366 -0.00066
39 5S -0.00007 0.00006 0.00164 -0.00299 0.00034
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00003 -0.00004 0.00040 -0.00031 -0.67940
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00001 -0.00014 0.00018 0.00090 0.00150
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ -0.00004 0.00005 0.00037 -0.00039 -0.05408
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ -0.00001 0.00000 0.00030 -0.00082 -0.00074
52 10D 0 0.00000 -0.00005 0.00050 -0.00003 0.00030
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 -0.00001 -0.00001 -0.00014 0.00036 -0.00064
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00001 -0.00002 0.00015 0.00005 0.00006
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O
Eigenvalues -- -5.40715 -5.40715 -5.40689 -5.40689 -5.40590
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00006
2 2S 0.00000 0.00000 0.00000 0.00000 0.00076
3 3S 0.00000 0.00000 0.00000 0.00000 0.00060
4 4S 0.00000 0.00000 0.00000 0.00000 -0.00089
5 5S 0.00000 0.00000 0.00000 0.00000 0.00474
6 6PX 0.00000 0.67923 0.67926 0.00000 0.00000
7 6PY 0.67923 0.00000 0.00000 0.67926 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.68020
9 7PX 0.00000 -0.00277 -0.00366 0.00000 0.00000
10 7PY -0.00277 0.00000 0.00000 -0.00366 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00459
12 8PX 0.00000 0.05514 0.05536 0.00000 0.00000
13 8PY 0.05514 0.00000 0.00000 0.05536 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.05382
15 9PX 0.00000 0.00104 0.00121 0.00000 0.00000
16 9PY 0.00104 0.00000 0.00000 0.00121 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00152
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00168
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20 10D-1 -0.00010 0.00000 0.00000 0.00078 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00008
24 11D+1 0.00000 -0.00001 0.00017 0.00000 0.00000
25 11D-1 -0.00001 0.00000 0.00000 0.00017 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.00010
29 12F+1 0.00000 0.00010 -0.00042 0.00000 0.00000
30 12F-1 0.00010 0.00000 0.00000 -0.00042 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00006
36 2S 0.00000 0.00000 0.00000 0.00000 -0.00076
37 3S 0.00000 0.00000 0.00000 0.00000 -0.00060
38 4S 0.00000 0.00000 0.00000 0.00000 0.00089
39 5S 0.00000 0.00000 0.00000 0.00000 -0.00474
40 6PX 0.00000 0.67923 -0.67926 0.00000 0.00000
41 6PY 0.67923 0.00000 0.00000 -0.67926 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.68020
43 7PX 0.00000 -0.00277 0.00366 0.00000 0.00000
44 7PY -0.00277 0.00000 0.00000 0.00366 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00459
46 8PX 0.00000 0.05514 -0.05536 0.00000 0.00000
47 8PY 0.05514 0.00000 0.00000 -0.05536 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.05382
49 9PX 0.00000 0.00104 -0.00121 0.00000 0.00000
50 9PY 0.00104 0.00000 0.00000 -0.00121 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00152
52 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00168
53 10D+1 0.00000 0.00010 0.00078 0.00000 0.00000
54 10D-1 0.00010 0.00000 0.00000 0.00078 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00008
58 11D+1 0.00000 0.00001 0.00017 0.00000 0.00000
59 11D-1 0.00001 0.00000 0.00000 0.00017 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 -0.00010
63 12F+1 0.00000 0.00010 0.00042 0.00000 0.00000
64 12F-1 0.00010 0.00000 0.00000 0.00042 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 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 -- -0.89983 -0.60600 -0.40640 -0.36971 -0.36971
1 1 P 1S 0.05035 0.05052 0.01332 0.00000 0.00000
2 2S -0.19496 -0.19328 -0.05725 0.00000 0.00000
3 3S 0.38428 0.41705 0.10545 0.00000 0.00000
4 4S 0.04019 0.05359 0.01798 0.00000 0.00000
5 5S 0.17440 0.29254 0.24993 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.15024
7 6PY 0.00000 0.00000 0.00000 -0.15024 0.00000
8 6PZ 0.06723 -0.06345 -0.17609 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.33774
10 7PY 0.00000 0.00000 0.00000 0.33774 0.00000
11 7PZ -0.10829 0.14579 0.37941 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.09529
13 8PY 0.00000 0.00000 0.00000 0.09529 0.00000
14 8PZ -0.03550 0.04203 0.11802 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.24979
16 9PY 0.00000 0.00000 0.00000 0.24979 0.00000
17 9PZ -0.02019 0.07158 0.20840 0.00000 0.00000
18 10D 0 0.02086 -0.00671 -0.02176 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.05237
20 10D-1 0.00000 0.00000 0.00000 -0.05237 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.02913 -0.00923 -0.03192 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.03674
25 11D-1 0.00000 0.00000 0.00000 -0.03674 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00844 0.00049 0.00541 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.01240
30 12F-1 0.00000 0.00000 0.00000 0.01240 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 P 1S 0.05035 -0.05052 0.01332 0.00000 0.00000
36 2S -0.19496 0.19328 -0.05725 0.00000 0.00000
37 3S 0.38428 -0.41705 0.10545 0.00000 0.00000
38 4S 0.04019 -0.05359 0.01798 0.00000 0.00000
39 5S 0.17440 -0.29254 0.24993 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 0.00000 -0.15024
41 6PY 0.00000 0.00000 0.00000 -0.15024 0.00000
42 6PZ -0.06723 -0.06345 0.17609 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 0.33774
44 7PY 0.00000 0.00000 0.00000 0.33774 0.00000
45 7PZ 0.10829 0.14579 -0.37941 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.09529
47 8PY 0.00000 0.00000 0.00000 0.09529 0.00000
48 8PZ 0.03550 0.04203 -0.11802 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 0.24979
50 9PY 0.00000 0.00000 0.00000 0.24979 0.00000
51 9PZ 0.02019 0.07158 -0.20840 0.00000 0.00000
52 10D 0 0.02086 0.00671 -0.02176 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.05237
54 10D-1 0.00000 0.00000 0.00000 0.05237 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.02913 0.00923 -0.03192 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.03674
59 11D-1 0.00000 0.00000 0.00000 0.03674 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00844 0.00049 -0.00541 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.01240
64 12F-1 0.00000 0.00000 0.00000 0.01240 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V
Eigenvalues -- 0.02410 0.02410 0.17540 0.29180 0.33754
1 1 P 1S 0.00000 0.00000 0.02311 0.02555 0.00000
2 2S 0.00000 0.00000 -0.12382 0.06916 0.00000
3 3S 0.00000 0.00000 0.12239 0.58553 0.00000
4 4S 0.00000 0.00000 -0.04891 0.02324 0.00000
5 5S 0.00000 0.00000 3.20937 -0.46080 0.00000
6 6PX 0.00000 -0.14693 0.00000 0.00000 0.05084
7 6PY -0.14693 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.04522 0.03464 0.00000
9 7PX 0.00000 0.29302 0.00000 0.00000 -0.50362
10 7PY 0.29302 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.34762 -0.35036 0.00000
12 8PX 0.00000 0.10563 0.00000 0.00000 0.00713
13 8PY 0.10563 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -0.00788 -0.00644 0.00000
15 9PX 0.00000 0.61536 0.00000 0.00000 0.64239
16 9PY 0.61536 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -2.43230 0.66881 0.00000
18 10D 0 0.00000 0.00000 0.32636 0.20260 0.00000
19 10D+1 0.00000 0.03314 0.00000 0.00000 0.35748
20 10D-1 0.03314 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.07110 0.10486 0.00000
24 11D+1 0.00000 0.03282 0.00000 0.00000 0.08200
25 11D-1 0.03282 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 -0.04912 0.01380 0.00000
29 12F+1 0.00000 -0.00379 0.00000 0.00000 -0.00388
30 12F-1 -0.00379 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 P 1S 0.00000 0.00000 -0.02311 0.02555 0.00000
36 2S 0.00000 0.00000 0.12382 0.06916 0.00000
37 3S 0.00000 0.00000 -0.12239 0.58553 0.00000
38 4S 0.00000 0.00000 0.04891 0.02324 0.00000
39 5S 0.00000 0.00000 -3.20937 -0.46080 0.00000
40 6PX 0.00000 0.14693 0.00000 0.00000 0.05084
41 6PY 0.14693 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.04522 -0.03464 0.00000
43 7PX 0.00000 -0.29302 0.00000 0.00000 -0.50362
44 7PY -0.29302 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 -0.34762 0.35036 0.00000
46 8PX 0.00000 -0.10563 0.00000 0.00000 0.00713
47 8PY -0.10563 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 -0.00788 0.00644 0.00000
49 9PX 0.00000 -0.61536 0.00000 0.00000 0.64239
50 9PY -0.61536 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 -2.43230 -0.66881 0.00000
52 10D 0 0.00000 0.00000 -0.32636 0.20260 0.00000
53 10D+1 0.00000 0.03314 0.00000 0.00000 -0.35748
54 10D-1 0.03314 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.07110 0.10486 0.00000
58 11D+1 0.00000 0.03282 0.00000 0.00000 -0.08200
59 11D-1 0.03282 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 -0.04912 -0.01380 0.00000
63 12F+1 0.00000 0.00379 0.00000 0.00000 -0.00388
64 12F-1 0.00379 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (SGG)--V (DLTG)-- (DLTG)-- (SGU)--V
Eigenvalues -- 0.33754 0.37443 0.37840 0.37840 0.40006
1 1 P 1S 0.00000 -0.04145 0.00000 0.00000 0.00213
2 2S 0.00000 -0.04305 0.00000 0.00000 0.05356
3 3S 0.00000 -0.79952 0.00000 0.00000 0.12735
4 4S 0.00000 -0.00493 0.00000 0.00000 -0.12808
5 5S 0.00000 0.99746 0.00000 0.00000 2.80185
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.05084 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.06284 0.00000 0.00000 -0.15681
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY -0.50362 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -0.62385 0.00000 0.00000 0.10486
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00713 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 -0.00985 0.00000 0.00000 0.15024
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.64239 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.82376 0.00000 0.00000 -2.14936
18 10D 0 0.00000 -0.18545 0.00000 0.00000 0.92494
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.35748 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.59134 0.00000
22 10D-2 0.00000 0.00000 0.59134 0.00000 0.00000
23 11D 0 0.00000 0.04047 0.00000 0.00000 0.05704
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.08200 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.06796 0.00000
27 11D-2 0.00000 0.00000 0.06796 0.00000 0.00000
28 12F 0 0.00000 0.03019 0.00000 0.00000 -0.08709
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 -0.00388 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 -0.01485 0.00000
32 12F-2 0.00000 0.00000 -0.01485 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 P 1S 0.00000 -0.04145 0.00000 0.00000 -0.00213
36 2S 0.00000 -0.04305 0.00000 0.00000 -0.05356
37 3S 0.00000 -0.79952 0.00000 0.00000 -0.12735
38 4S 0.00000 -0.00493 0.00000 0.00000 0.12808
39 5S 0.00000 0.99746 0.00000 0.00000 -2.80185
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.05084 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 -0.06284 0.00000 0.00000 -0.15681
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY -0.50362 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.62385 0.00000 0.00000 0.10486
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00713 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00985 0.00000 0.00000 0.15024
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.64239 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 -0.82376 0.00000 0.00000 -2.14936
52 10D 0 0.00000 -0.18545 0.00000 0.00000 -0.92494
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 -0.35748 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.59134 0.00000
56 10D-2 0.00000 0.00000 0.59134 0.00000 0.00000
57 11D 0 0.00000 0.04047 0.00000 0.00000 -0.05704
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 -0.08200 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.06796 0.00000
61 11D-2 0.00000 0.00000 0.06796 0.00000 0.00000
62 12F 0 0.00000 -0.03019 0.00000 0.00000 -0.08709
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 -0.00388 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.01485 0.00000
66 12F-2 0.00000 0.00000 0.01485 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(PIG)--V (PIG)--V (PIU)--V (PIU)--V (DLTU)--
Eigenvalues -- 0.46567 0.46567 0.47266 0.47266 0.55357
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.12039 0.00000 -0.08853 0.00000 0.00000
7 6PY 0.00000 0.12039 0.00000 -0.08853 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX -0.91774 0.00000 0.73983 0.00000 0.00000
10 7PY 0.00000 -0.91774 0.00000 0.73983 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX -0.02890 0.00000 0.01126 0.00000 0.00000
13 8PY 0.00000 -0.02890 0.00000 0.01126 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 1.42177 0.00000 -0.50667 0.00000 0.00000
16 9PY 0.00000 1.42177 0.00000 -0.50667 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 -0.21855 0.00000 0.39992 0.00000 0.00000
20 10D-1 0.00000 -0.21855 0.00000 0.39992 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.75340
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.01481 0.00000 0.08295 0.00000 0.00000
25 11D-1 0.00000 0.01481 0.00000 0.08295 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.07794
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.04938 0.00000 0.01486 0.00000 0.00000
30 12F-1 0.00000 0.04938 0.00000 0.01486 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.02112
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PX -0.12039 0.00000 -0.08853 0.00000 0.00000
41 6PY 0.00000 -0.12039 0.00000 -0.08853 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.91774 0.00000 0.73983 0.00000 0.00000
44 7PY 0.00000 0.91774 0.00000 0.73983 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.02890 0.00000 0.01126 0.00000 0.00000
47 8PY 0.00000 0.02890 0.00000 0.01126 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX -1.42177 0.00000 -0.50667 0.00000 0.00000
50 9PY 0.00000 -1.42177 0.00000 -0.50667 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 -0.21855 0.00000 -0.39992 0.00000 0.00000
54 10D-1 0.00000 -0.21855 0.00000 -0.39992 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 -0.75340
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.01481 0.00000 -0.08295 0.00000 0.00000
59 11D-1 0.00000 0.01481 0.00000 -0.08295 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 -0.07794
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 -0.04938 0.00000 0.01486 0.00000 0.00000
64 12F-1 0.00000 -0.04938 0.00000 0.01486 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.02112
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(DLTU)-- (SGU)--V (PIG)--V (PIG)--V (SGG)--V
Eigenvalues -- 0.55357 0.62439 0.78541 0.78541 0.78591
1 1 P 1S 0.00000 -0.06579 0.00000 0.00000 0.04141
2 2S 0.00000 -0.14150 0.00000 0.00000 0.17246
3 3S 0.00000 -1.51021 0.00000 0.00000 1.11618
4 4S 0.00000 -0.33348 0.00000 0.00000 0.10232
5 5S 0.00000 7.07985 0.00000 0.00000 -0.65078
6 6PX 0.00000 0.00000 0.04080 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.04080 0.00000
8 6PZ 0.00000 -0.07710 0.00000 0.00000 -0.01126
9 7PX 0.00000 0.00000 -0.25006 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.25006 0.00000
11 7PZ 0.00000 -0.72176 0.00000 0.00000 -0.69628
12 8PX 0.00000 0.00000 -0.02116 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.02116 0.00000
14 8PZ 0.00000 0.16627 0.00000 0.00000 0.04798
15 9PX 0.00000 0.00000 -0.75483 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.75483 0.00000
17 9PZ 0.00000 -3.26855 0.00000 0.00000 0.90854
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47 8PY 0.00000 0.00000 0.00000 0.02116 0.00000
48 8PZ 0.00000 0.16627 0.00000 0.00000 -0.04798
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50 9PY 0.00000 0.00000 0.00000 0.75483 0.00000
51 9PZ 0.00000 -3.26855 0.00000 0.00000 -0.90854
52 10D 0 0.00000 -0.82577 0.00000 0.00000 -0.82186
53 10D+1 0.00000 0.00000 1.26838 0.00000 0.00000
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(SGU)--V (SGG)--V (PIU)--V (PIU)--V (DLTG)--
Eigenvalues -- 1.07871 1.35158 1.35254 1.35254 1.42356
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7 6PY 0.00000 0.00000 0.00000 -0.01503 0.00000
8 6PZ 0.11605 -0.04072 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00375 0.00000
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45 7PZ -2.15781 0.12108 0.00000 0.00000 0.00000
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47 8PY 0.00000 0.00000 0.00000 0.00375 0.00000
48 8PZ -0.02036 -0.16288 0.00000 0.00000 0.00000
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50 9PY 0.00000 0.00000 0.00000 -0.08825 0.00000
51 9PZ -3.15416 0.06792 0.00000 0.00000 0.00000
52 10D 0 -2.05133 0.67298 0.00000 0.00000 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
(DLTG)-- (DLTG)-- (DLTG)-- (PHIU)-- (PHIU)--
Eigenvalues -- 1.42356 1.50328 1.50328 1.51199 1.51199
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7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.68841 0.00000
46 47 48 49 50
(DLTU)-- (DLTU)-- (PHIG)-- (PHIG)-- (PIG)--V
Eigenvalues -- 1.55136 1.55136 1.64737 1.64737 1.65790
1 1 P 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
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50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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68 12F-3 0.00000 0.00000 -0.72742 0.00000 0.00000
51 52 53 54 55
(PIG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V
Eigenvalues -- 1.65790 1.71711 1.83016 1.83016 1.90484
1 1 P 1S 0.00000 0.00655 0.00000 0.00000 -0.02294
2 2S 0.00000 0.17380 0.00000 0.00000 -0.11846
3 3S 0.00000 0.43249 0.00000 0.00000 -0.75172
4 4S 0.00000 -0.28385 0.00000 0.00000 -0.22773
5 5S 0.00000 3.31685 0.00000 0.00000 0.38527
6 6PX 0.00000 0.00000 -0.01655 0.00000 0.00000
7 6PY -0.00639 0.00000 0.00000 -0.01655 0.00000
8 6PZ 0.00000 -0.02797 0.00000 0.00000 0.28505
9 7PX 0.00000 0.00000 -0.28428 0.00000 0.00000
10 7PY -0.19609 0.00000 0.00000 -0.28428 0.00000
11 7PZ 0.00000 -1.20567 0.00000 0.00000 1.01808
12 8PX 0.00000 0.00000 0.06370 0.00000 0.00000
13 8PY 0.03131 0.00000 0.00000 0.06370 0.00000
14 8PZ 0.00000 0.05844 0.00000 0.00000 -0.61717
15 9PX 0.00000 0.00000 0.08787 0.00000 0.00000
16 9PY -0.63116 0.00000 0.00000 0.08787 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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36 2S 0.00000 -0.17380 0.00000 0.00000 -0.11846
37 3S 0.00000 -0.43249 0.00000 0.00000 -0.75172
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44 7PY 0.19609 0.00000 0.00000 -0.28428 0.00000
45 7PZ 0.00000 -1.20567 0.00000 0.00000 -1.01808
46 8PX 0.00000 0.00000 0.06370 0.00000 0.00000
47 8PY -0.03131 0.00000 0.00000 0.06370 0.00000
48 8PZ 0.00000 0.05844 0.00000 0.00000 0.61717
49 9PX 0.00000 0.00000 0.08787 0.00000 0.00000
50 9PY 0.63116 0.00000 0.00000 0.08787 0.00000
51 9PZ 0.00000 -1.71507 0.00000 0.00000 0.92110
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53 10D+1 0.00000 0.00000 0.38879 0.00000 0.00000
54 10D-1 1.28343 0.00000 0.00000 0.38879 0.00000
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61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 12F-1 0.18742 0.00000 0.00000 0.53951 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
(DLTU)-- (DLTU)-- (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 1.93317 1.93317 2.08582 2.08582 2.15452
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2 2S 0.00000 0.00000 0.00000 0.00000 -0.21623
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4 4S 0.00000 0.00000 0.00000 0.00000 0.34805
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26 11D+2 0.13365 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.13365 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.81305
29 12F+1 0.00000 0.00000 0.75269 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.75269 0.00000
31 12F+2 0.85147 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.85147 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 P 1S 0.00000 0.00000 0.00000 0.00000 -0.02664
36 2S 0.00000 0.00000 0.00000 0.00000 0.21623
37 3S 0.00000 0.00000 0.00000 0.00000 -0.20168
38 4S 0.00000 0.00000 0.00000 0.00000 -0.34805
39 5S 0.00000 0.00000 0.00000 0.00000 -0.81563
40 6PX 0.00000 0.00000 0.34961 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.34961 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.17214
43 7PX 0.00000 0.00000 0.52456 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.52456 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 -0.68153
46 8PX 0.00000 0.00000 -0.85140 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 -0.85140 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 -0.35243
49 9PX 0.00000 0.00000 -0.70619 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 -0.70619 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 -0.33224
52 10D 0 0.00000 0.00000 0.00000 0.00000 -0.26460
53 10D+1 0.00000 0.00000 -0.61118 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 -0.61118 0.00000
55 10D+2 0.33424 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.33424 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 -0.67986
58 11D+1 0.00000 0.00000 -0.07775 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 -0.07775 0.00000
60 11D+2 -0.13365 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 -0.13365 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 -0.81305
63 12F+1 0.00000 0.00000 -0.75269 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 -0.75269 0.00000
65 12F+2 0.85147 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.85147 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
(PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 2.20460 2.20460 2.62328 2.62328 2.71723
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.01828
2 2S 0.00000 0.00000 0.00000 0.00000 -0.77673
3 3S 0.00000 0.00000 0.00000 0.00000 -0.85283
4 4S 0.00000 0.00000 0.00000 0.00000 0.88929
5 5S 0.00000 0.00000 0.00000 0.00000 6.62312
6 6PX -0.50476 0.00000 0.38240 0.00000 0.00000
7 6PY 0.00000 -0.50476 0.00000 0.38240 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.50561
9 7PX -1.18682 0.00000 1.59611 0.00000 0.00000
10 7PY 0.00000 -1.18682 0.00000 1.59611 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -3.54914
12 8PX 1.30524 0.00000 -1.11351 0.00000 0.00000
13 8PY 0.00000 1.30524 0.00000 -1.11351 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 1.46157
15 9PX 0.39569 0.00000 0.05197 0.00000 0.00000
16 9PY 0.00000 0.39569 0.00000 0.05197 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -2.59190
18 10D 0 0.00000 0.00000 0.00000 0.00000 1.81021
19 10D+1 -0.02969 0.00000 -1.08133 0.00000 0.00000
20 10D-1 0.00000 -0.02969 0.00000 -1.08133 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.15029
24 11D+1 -0.03400 0.00000 -0.08045 0.00000 0.00000
25 11D-1 0.00000 -0.03400 0.00000 -0.08045 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.47506
29 12F+1 0.01027 0.00000 0.97922 0.00000 0.00000
30 12F-1 0.00000 0.01027 0.00000 0.97922 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 P 1S 0.00000 0.00000 0.00000 0.00000 -0.01828
36 2S 0.00000 0.00000 0.00000 0.00000 0.77673
37 3S 0.00000 0.00000 0.00000 0.00000 0.85283
38 4S 0.00000 0.00000 0.00000 0.00000 -0.88929
39 5S 0.00000 0.00000 0.00000 0.00000 -6.62312
40 6PX -0.50476 0.00000 -0.38240 0.00000 0.00000
41 6PY 0.00000 -0.50476 0.00000 -0.38240 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 -0.50561
43 7PX -1.18682 0.00000 -1.59611 0.00000 0.00000
44 7PY 0.00000 -1.18682 0.00000 -1.59611 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 -3.54914
46 8PX 1.30524 0.00000 1.11351 0.00000 0.00000
47 8PY 0.00000 1.30524 0.00000 1.11351 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 1.46157
49 9PX 0.39569 0.00000 -0.05197 0.00000 0.00000
50 9PY 0.00000 0.39569 0.00000 -0.05197 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 -2.59190
52 10D 0 0.00000 0.00000 0.00000 0.00000 -1.81021
53 10D+1 0.02969 0.00000 -1.08133 0.00000 0.00000
54 10D-1 0.00000 0.02969 0.00000 -1.08133 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 -0.15029
58 11D+1 0.03400 0.00000 -0.08045 0.00000 0.00000
59 11D-1 0.00000 0.03400 0.00000 -0.08045 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 -0.47506
63 12F+1 0.01027 0.00000 -0.97922 0.00000 0.00000
64 12F-1 0.00000 0.01027 0.00000 -0.97922 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68
(SGG)--V (SGG)--V (SGU)--V
Eigenvalues -- 2.84079 3.06320 4.66315
1 1 P 1S 0.02113 0.01104 -0.05334
2 2S 0.79706 -1.59193 -2.11898
3 3S 1.77395 -2.19220 -4.30104
4 4S -0.78307 2.38583 3.17743
5 5S -0.88409 0.78140 -2.67765
6 6PX 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000
8 6PZ 0.39551 0.17145 0.37810
9 7PX 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000
11 7PZ 0.60321 0.36096 4.43151
12 8PX 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000
14 8PZ -1.20296 -0.49037 -1.25265
15 9PX 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000
17 9PZ 0.24168 -0.18951 1.30697
18 10D 0 -0.84633 0.03967 -1.98695
19 10D+1 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000
23 11D 0 0.46144 0.05693 -0.62431
24 11D+1 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000
28 12F 0 0.56234 0.15795 0.89328
29 12F+1 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000
35 2 P 1S 0.02113 0.01104 0.05334
36 2S 0.79706 -1.59193 2.11898
37 3S 1.77395 -2.19220 4.30104
38 4S -0.78307 2.38583 -3.17743
39 5S -0.88409 0.78140 2.67765
40 6PX 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000
42 6PZ -0.39551 -0.17145 0.37810
43 7PX 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000
45 7PZ -0.60321 -0.36096 4.43151
46 8PX 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000
48 8PZ 1.20296 0.49037 -1.25265
49 9PX 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000
51 9PZ -0.24168 0.18951 1.30697
52 10D 0 -0.84633 0.03967 1.98695
53 10D+1 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000
57 11D 0 0.46144 0.05693 0.62431
58 11D+1 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000
62 12F 0 -0.56234 -0.15795 0.89328
63 12F+1 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 P 1S 1.08160
2 2S -0.29457 1.06663
3 3S 0.04475 -0.17060 0.33281
4 4S -0.01266 0.04179 0.03913 0.00858
5 5S 0.02590 -0.10160 0.21535 0.02738 0.17849
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00237 0.01032 -0.01957 -0.00495 -0.04740
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00672 -0.02829 0.05919 0.01032 0.11857
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00209 -0.00837 0.01630 0.00283 0.03587
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00559 -0.02262 0.04407 0.00672 0.06949
18 10D 0 0.00036 -0.00115 0.00292 0.00011 -0.00375
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00067 -0.00241 0.00398 0.00008 -0.00560
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00033 0.00117 -0.00247 -0.00022 0.00002
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 P 1S 0.00012 -0.00080 -0.00063 -0.00031 -0.00242
36 2S -0.00080 0.00405 0.00049 0.00114 0.00728
37 3S -0.00063 0.00049 -0.01516 -0.00495 -0.02862
38 4S -0.00031 0.00114 -0.00495 -0.00098 -0.00423
39 5S -0.00242 0.00728 -0.02862 -0.00423 0.00727
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ -0.00406 0.01481 -0.03253 -0.00309 0.01672
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00747 -0.02681 0.06239 0.00539 -0.03331
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00237 -0.00834 0.01882 0.00154 -0.01077
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00195 -0.00620 0.01564 0.00088 -0.02763
52 10D 0 0.00097 -0.00379 0.00851 0.00083 0.00015
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00145 -0.00548 0.01168 0.00110 -0.00019
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00034 -0.00129 0.00288 0.00028 0.00026
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.94532
7 6PY 0.00000 0.94532
8 6PZ 0.00000 0.00000 0.96381
9 7PX -0.05511 0.00000 0.00000 0.11409
10 7PY 0.00000 -0.05511 0.00000 0.00000 0.11409
11 7PZ 0.00000 0.00000 -0.08748 0.00000 0.00000
12 8PX 0.06074 0.00000 0.00000 0.03183 0.00000
13 8PY 0.00000 0.06074 0.00000 0.00000 0.03183
14 8PZ 0.00000 0.00000 0.04752 0.00000 0.00000
15 9PX -0.03600 0.00000 0.00000 0.08436 0.00000
16 9PY 0.00000 -0.03600 0.00000 0.00000 0.08436
17 9PZ 0.00000 0.00000 -0.04312 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00701 0.00000 0.00000
19 10D+1 0.00833 0.00000 0.00000 -0.01769 0.00000
20 10D-1 0.00000 0.00833 0.00000 0.00000 -0.01769
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00768 0.00000 0.00000
24 11D+1 0.00563 0.00000 0.00000 -0.01241 0.00000
25 11D-1 0.00000 0.00563 0.00000 0.00000 -0.01241
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12F 0 0.00000 0.00000 -0.00166 0.00000 0.00000
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30 12F-1 0.00000 -0.00208 0.00000 0.00000 0.00419
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 P 1S 0.00000 0.00000 0.00406 0.00000 0.00000
36 2S 0.00000 0.00000 -0.01481 0.00000 0.00000
37 3S 0.00000 0.00000 0.03253 0.00000 0.00000
38 4S 0.00000 0.00000 0.00309 0.00000 0.00000
39 5S 0.00000 0.00000 -0.01672 0.00000 0.00000
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42 6PZ 0.00000 0.00000 -0.03042 0.00000 0.00000
43 7PX -0.05014 0.00000 0.00000 0.11406 0.00000
44 7PY 0.00000 -0.05014 0.00000 0.00000 0.11406
45 7PZ 0.00000 0.00000 0.06274 0.00000 0.00000
46 8PX -0.01447 0.00000 0.00000 0.03223 0.00000
47 8PY 0.00000 -0.01447 0.00000 0.00000 0.03223
48 8PZ 0.00000 0.00000 0.02037 0.00000 0.00000
49 9PX -0.03765 0.00000 0.00000 0.08437 0.00000
50 9PY 0.00000 -0.03765 0.00000 0.00000 0.08437
51 9PZ 0.00000 0.00000 0.03198 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00387 0.00000 0.00000
53 10D+1 -0.00727 0.00000 0.00000 0.01768 0.00000
54 10D-1 0.00000 -0.00727 0.00000 0.00000 0.01768
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 11D 0 0.00000 0.00000 0.00662 0.00000 0.00000
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60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00146 0.00000 0.00000
63 12F+1 -0.00151 0.00000 0.00000 0.00419 0.00000
64 12F-1 0.00000 -0.00151 0.00000 0.00000 0.00419
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.17695
12 8PX 0.00000 0.01519
13 8PY 0.00000 0.00000 0.01519
14 8PZ 0.05442 0.00000 0.00000 0.02278
15 9PX 0.00000 0.02393 0.00000 0.00000 0.06240
16 9PY 0.00000 0.00000 0.02393 0.00000 0.00000
17 9PZ 0.09169 0.00000 0.00000 0.02828 0.00000
18 10D 0 -0.01150 0.00000 0.00000 -0.00348 0.00000
19 10D+1 0.00000 -0.00495 0.00000 0.00000 -0.01308
20 10D-1 0.00000 0.00000 -0.00495 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.01661 0.00000 0.00000 -0.00523 0.00000
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25 11D-1 0.00000 0.00000 -0.00349 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00304 0.00000 0.00000 0.00095 0.00000
29 12F+1 0.00000 0.00116 0.00000 0.00000 0.00310
30 12F-1 0.00000 0.00000 0.00116 0.00000 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 P 1S -0.00747 0.00000 0.00000 -0.00237 0.00000
36 2S 0.02681 0.00000 0.00000 0.00834 0.00000
37 3S -0.06239 0.00000 0.00000 -0.01882 0.00000
38 4S -0.00539 0.00000 0.00000 -0.00154 0.00000
39 5S 0.03331 0.00000 0.00000 0.01077 0.00000
40 6PX 0.00000 -0.01447 0.00000 0.00000 -0.03765
41 6PY 0.00000 0.00000 -0.01447 0.00000 0.00000
42 6PZ 0.06274 0.00000 0.00000 0.02037 0.00000
43 7PX 0.00000 0.03223 0.00000 0.00000 0.08437
44 7PY 0.00000 0.00000 0.03223 0.00000 0.00000
45 7PZ -0.13440 0.00000 0.00000 -0.04266 0.00000
46 8PX 0.00000 0.00906 0.00000 0.00000 0.02379
47 8PY 0.00000 0.00000 0.00906 0.00000 0.00000
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50 9PY 0.00000 0.00000 0.02379 0.00000 0.00000
51 9PZ -0.07081 0.00000 0.00000 -0.02242 0.00000
52 10D 0 -0.00953 0.00000 0.00000 -0.00310 0.00000
53 10D+1 0.00000 0.00504 0.00000 0.00000 0.01308
54 10D-1 0.00000 0.00000 0.00504 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 -0.01392 0.00000 0.00000 -0.00444 0.00000
58 11D+1 0.00000 0.00351 0.00000 0.00000 0.00918
59 11D-1 0.00000 0.00000 0.00351 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 -0.00290 0.00000 0.00000 -0.00092 0.00000
63 12F+1 0.00000 0.00121 0.00000 0.00000 0.00310
64 12F-1 0.00000 0.00000 0.00121 0.00000 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.06240
17 9PZ 0.00000 0.04896
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36 2S 1.06663
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51 9PZ 0.04896
52 10D 0 0.00544 0.00096
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54 10D-1 0.00000 0.00000 0.00000 0.00274
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57 11D 0 0.00790 0.00136 0.00000 0.00000 0.00000
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56 10D-2 0.00000
57 11D 0 0.00000 0.00195
58 11D+1 0.00000 0.00000 0.00135
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Beta Density Matrix:
1 2 3 4 5
1 1 P 1S 1.08160
2 2S -0.29457 1.06663
3 3S 0.04475 -0.17060 0.33281
4 4S -0.01266 0.04179 0.03913 0.00858
5 5S 0.02590 -0.10160 0.21535 0.02738 0.17849
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00237 0.01032 -0.01957 -0.00495 -0.04740
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00672 -0.02829 0.05919 0.01032 0.11857
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00209 -0.00837 0.01630 0.00283 0.03587
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00559 -0.02262 0.04407 0.00672 0.06949
18 10D 0 0.00036 -0.00115 0.00292 0.00011 -0.00375
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 P 1S 0.00012 -0.00080 -0.00063 -0.00031 -0.00242
36 2S -0.00080 0.00405 0.00049 0.00114 0.00728
37 3S -0.00063 0.00049 -0.01516 -0.00495 -0.02862
38 4S -0.00031 0.00114 -0.00495 -0.00098 -0.00423
39 5S -0.00242 0.00728 -0.02862 -0.00423 0.00727
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51 9PZ 0.00195 -0.00620 0.01564 0.00088 -0.02763
52 10D 0 0.00097 -0.00379 0.00851 0.00083 0.00015
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57 11D 0 0.00145 -0.00548 0.01168 0.00110 -0.00019
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00034 -0.00129 0.00288 0.00028 0.00026
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8PX 0.01519
47 8PY 0.00000 0.01519
48 8PZ 0.00000 0.00000 0.02278
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51 52 53 54 55
51 9PZ 0.04896
52 10D 0 0.00544 0.00096
53 10D+1 0.00000 0.00000 0.00274
54 10D-1 0.00000 0.00000 0.00000 0.00274
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57 11D 0 0.00790 0.00136 0.00000 0.00000 0.00000
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60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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62 12F 0 0.00133 0.00030 0.00000 0.00000 0.00000
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56 57 58 59 60
56 10D-2 0.00000
57 11D 0 0.00000 0.00195
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61 62 63 64 65
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66 67 68
66 12F-2 0.00000
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68 12F-3 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 P 1S 2.16319
2 2S -0.15881 2.13327
3 3S -0.00319 -0.04800 0.66562
4 4S -0.00328 0.05891 0.05593 0.01716
5 5S 0.00186 -0.05071 0.36907 0.03253 0.35699
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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38 4S 0.00000 0.00000 -0.00086 -0.00004 -0.00158
39 5S -0.00005 0.00100 -0.01904 -0.00158 0.00739
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.89064
7 6PY 0.00000 1.89064
8 6PZ 0.00000 0.00000 1.92761
9 7PX -0.01648 0.00000 0.00000 0.22818
10 7PY 0.00000 -0.01648 0.00000 0.00000 0.22818
11 7PZ 0.00000 0.00000 -0.02616 0.00000 0.00000
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13 8PY 0.00000 0.05876 0.00000 0.00000 0.04513
14 8PZ 0.00000 0.00000 0.04597 0.00000 0.00000
15 9PX -0.00421 0.00000 0.00000 0.11942 0.00000
16 9PY 0.00000 -0.00421 0.00000 0.00000 0.11942
17 9PZ 0.00000 0.00000 -0.00505 0.00000 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.35391
12 8PX 0.00000 0.03037
13 8PY 0.00000 0.00000 0.03037
14 8PZ 0.07716 0.00000 0.00000 0.04555
15 9PX 0.00000 0.01455 0.00000 0.00000 0.12480
16 9PY 0.00000 0.00000 0.01455 0.00000 0.00000
17 9PZ 0.12980 0.00000 0.00000 0.01720 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 P 1S 0.00011 0.00000 0.00000 0.00000 0.00000
36 2S -0.00331 0.00000 0.00000 -0.00003 0.00000
37 3S 0.04097 0.00000 0.00000 0.00411 0.00000
38 4S 0.00208 0.00000 0.00000 0.00010 0.00000
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52 10D 0 0.00486 0.00000 0.00000 0.00152 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.12480
17 9PZ 0.00000 0.09793
18 10D 0 0.00000 0.00000 0.00191
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41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00007
42 6PZ 0.00000 0.00000 -0.00018 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00184 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00184
45 7PZ 0.00000 0.00000 0.00077 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00032 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00032
48 8PZ 0.00000 0.00000 0.00044 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00052 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00052
51 9PZ 0.00000 0.00000 -0.00008 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00001 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00027 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00027
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00016 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00024 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00024
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00002 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00009 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00009
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12F+2 0.00000
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
35 2 P 1S 0.00000 0.00000 0.00000 0.00000 2.16319
36 2S 0.00000 0.00000 0.00000 0.00000 -0.15881
37 3S 0.00000 0.00000 0.00000 0.00000 -0.00319
38 4S 0.00000 0.00000 0.00000 0.00000 -0.00328
39 5S 0.00000 0.00000 0.00000 0.00000 0.00186
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2S 2.13327
37 3S -0.04800 0.66562
38 4S 0.05891 0.05593 0.01716
39 5S -0.05071 0.36907 0.03253 0.35699
40 6PX 0.00000 0.00000 0.00000 0.00000 1.89064
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 -0.01648
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.05876
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.00421
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 6PY 1.89064
42 6PZ 0.00000 1.92761
43 7PX 0.00000 0.00000 0.22818
44 7PY -0.01648 0.00000 0.00000 0.22818
45 7PZ 0.00000 -0.02616 0.00000 0.00000 0.35391
46 8PX 0.00000 0.00000 0.04513 0.00000 0.00000
47 8PY 0.05876 0.00000 0.00000 0.04513 0.00000
48 8PZ 0.00000 0.04597 0.00000 0.00000 0.07716
49 9PX 0.00000 0.00000 0.11942 0.00000 0.00000
50 9PY -0.00421 0.00000 0.00000 0.11942 0.00000
51 9PZ 0.00000 -0.00505 0.00000 0.00000 0.12980
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8PX 0.03037
47 8PY 0.00000 0.03037
48 8PZ 0.00000 0.00000 0.04555
49 9PX 0.01455 0.00000 0.00000 0.12480
50 9PY 0.00000 0.01455 0.00000 0.00000 0.12480
51 9PZ 0.00000 0.00000 0.01720 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 9PZ 0.09793
52 10D 0 0.00000 0.00191
53 10D+1 0.00000 0.00000 0.00549
54 10D-1 0.00000 0.00000 0.00000 0.00549
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00164 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00231 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00231 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 10D-2 0.00000
57 11D 0 0.00000 0.00391
58 11D+1 0.00000 0.00000 0.00270
59 11D-1 0.00000 0.00000 0.00000 0.00270
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 11D-2 0.00000
62 12F 0 0.00000 0.00020
63 12F+1 0.00000 0.00000 0.00031
64 12F-1 0.00000 0.00000 0.00000 0.00031
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68
66 12F-2 0.00000
67 12F+3 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 P 1S 1.99998 0.99999 0.99999 0.00000
2 2S 1.92881 0.96441 0.96441 0.00000
3 3S 1.08570 0.54285 0.54285 0.00000
4 4S 0.16248 0.08124 0.08124 0.00000
5 5S 0.64074 0.32037 0.32037 0.00000
6 6PX 1.92610 0.96305 0.96305 0.00000
7 6PY 1.92610 0.96305 0.96305 0.00000
8 6PZ 1.93455 0.96727 0.96727 0.00000
9 7PX 0.48065 0.24032 0.24032 0.00000
10 7PY 0.48065 0.24032 0.24032 0.00000
11 7PZ 0.72745 0.36373 0.36373 0.00000
12 8PX 0.15917 0.07958 0.07958 0.00000
13 8PY 0.15917 0.07958 0.07958 0.00000
14 8PZ 0.21598 0.10799 0.10799 0.00000
15 9PX 0.38369 0.19184 0.19184 0.00000
16 9PY 0.38369 0.19184 0.19184 0.00000
17 9PZ 0.27007 0.13504 0.13504 0.00000
18 10D 0 0.01550 0.00775 0.00775 0.00000
19 10D+1 0.03569 0.01784 0.01784 0.00000
20 10D-1 0.03569 0.01784 0.01784 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.01657 0.00828 0.00828 0.00000
24 11D+1 0.01119 0.00560 0.00560 0.00000
25 11D-1 0.01119 0.00560 0.00560 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00216 0.00108 0.00108 0.00000
29 12F+1 0.00352 0.00176 0.00176 0.00000
30 12F-1 0.00352 0.00176 0.00176 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
35 2 P 1S 1.99998 0.99999 0.99999 0.00000
36 2S 1.92881 0.96441 0.96441 0.00000
37 3S 1.08570 0.54285 0.54285 0.00000
38 4S 0.16248 0.08124 0.08124 0.00000
39 5S 0.64074 0.32037 0.32037 0.00000
40 6PX 1.92610 0.96305 0.96305 0.00000
41 6PY 1.92610 0.96305 0.96305 0.00000
42 6PZ 1.93455 0.96727 0.96727 0.00000
43 7PX 0.48065 0.24032 0.24032 0.00000
44 7PY 0.48065 0.24032 0.24032 0.00000
45 7PZ 0.72745 0.36373 0.36373 0.00000
46 8PX 0.15917 0.07958 0.07958 0.00000
47 8PY 0.15917 0.07958 0.07958 0.00000
48 8PZ 0.21598 0.10799 0.10799 0.00000
49 9PX 0.38369 0.19184 0.19184 0.00000
50 9PY 0.38369 0.19184 0.19184 0.00000
51 9PZ 0.27007 0.13504 0.13504 0.00000
52 10D 0 0.01550 0.00775 0.00775 0.00000
53 10D+1 0.03569 0.01784 0.01784 0.00000
54 10D-1 0.03569 0.01784 0.01784 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.01657 0.00828 0.00828 0.00000
58 11D+1 0.01119 0.00560 0.00560 0.00000
59 11D-1 0.01119 0.00560 0.00560 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00216 0.00108 0.00108 0.00000
63 12F+1 0.00352 0.00176 0.00176 0.00000
64 12F-1 0.00352 0.00176 0.00176 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 P 14.199844 0.800156
2 P 0.800156 14.199844
Atomic-Atomic Spin Densities.
1 2
1 P 0.000000 0.000000
2 P 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 P 0.000000 0.000000
2 P 0.000000 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 P 0.000000 0.000000
2 P 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 154.4965
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= -26.4336 YY= -26.4336 ZZ= -25.5295
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.3014 YY= -0.3014 ZZ= 0.6027
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= -41.8029 YYYY= -41.8029 ZZZZ= -186.9798 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -13.9343 XXZZ= -35.5368 YYZZ= -35.5368
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 6.282058473027D+01 E-N=-1.749863163861D+03 KE= 6.813876540484D+02
Symmetry AG KE= 2.808067353271D+02
Symmetry B1G KE= 1.534214352023D-34
Symmetry B2G KE= 2.954138235717D+01
Symmetry B3G KE= 2.954138235717D+01
Symmetry AU KE= 1.065505033744D-33
Symmetry B1U KE= 2.776879391946D+02
Symmetry B2U KE= 3.190510740620D+01
Symmetry B3U KE= 3.190510740620D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -79.973335 106.215049
2 (SGU)--O -79.973329 106.214978
3 (SGG)--O -7.516302 15.860054
4 (SGU)--O -7.515607 15.872389
5 (SGG)--O -5.408214 14.766719
6 (PIU)--O -5.407147 14.767245
7 (PIU)--O -5.407147 14.767245
8 (PIG)--O -5.406887 14.770691
9 (PIG)--O -5.406887 14.770691
10 (SGU)--O -5.405903 14.807155
11 (SGG)--O -0.899826 1.883992
12 (SGU)--O -0.605997 1.949448
13 (SGG)--O -0.406401 1.677553
14 (PIU)--O -0.369712 1.185309
15 (PIU)--O -0.369712 1.185309
16 (PIG)--V 0.024101 1.180909
17 (PIG)--V 0.024101 1.180909
18 (SGU)--V 0.175401 0.860636
19 (SGG)--V 0.291801 0.812609
20 (PIU)--V 0.337537 0.792170
21 (PIU)--V 0.337537 0.792170
22 (SGG)--V 0.374428 1.295907
23 (DLTG)--V 0.378397 0.751333
24 (DLTG)--V 0.378397 0.751333
25 (SGU)--V 0.400061 1.536211
26 (PIG)--V 0.465669 1.413027
27 (PIG)--V 0.465669 1.413027
28 (PIU)--V 0.472661 1.248156
29 (PIU)--V 0.472661 1.248156
30 (DLTU)--V 0.553567 0.919648
31 (DLTU)--V 0.553567 0.919648
32 (SGU)--V 0.624391 1.923876
33 (PIG)--V 0.785408 1.223454
34 (PIG)--V 0.785408 1.223454
35 (SGG)--V 0.785913 1.513568
36 (SGU)--V 1.078713 2.523046
37 (SGG)--V 1.351575 2.204687
38 (PIU)--V 1.352539 2.175896
39 (PIU)--V 1.352539 2.175896
40 (DLTG)--V 1.423564 1.924257
41 (DLTG)--V 1.423564 1.924257
42 (DLTG)--V 1.503279 2.617754
43 (DLTG)--V 1.503279 2.617754
44 (PHIU)--V 1.511992 1.965602
45 (PHIU)--V 1.511992 1.965602
46 (DLTU)--V 1.551364 2.685288
47 (DLTU)--V 1.551364 2.685288
48 (PHIG)--V 1.647372 2.110371
49 (PHIG)--V 1.647372 2.110371
50 (PIG)--V 1.657897 2.797457
51 (PIG)--V 1.657897 2.797457
52 (SGU)--V 1.717108 2.668528
53 (PIU)--V 1.830158 2.619828
54 (PIU)--V 1.830158 2.619828
55 (SGG)--V 1.904844 4.157855
56 (DLTU)--V 1.933170 2.429718
57 (DLTU)--V 1.933170 2.429718
58 (PIG)--V 2.085822 5.213870
59 (PIG)--V 2.085822 5.213870
60 (SGU)--V 2.154524 4.502638
61 (PIU)--V 2.204598 7.745608
62 (PIU)--V 2.204598 7.745608
63 (PIG)--V 2.623279 5.628004
64 (PIG)--V 2.623279 5.628004
65 (SGU)--V 2.717232 8.608252
66 (SGG)--V 2.840793 7.122632
67 (SGG)--V 3.063202 9.888626
68 (SGU)--V 4.663151 10.847249
Total kinetic energy from orbitals= 6.813876540484D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 P(31) 0.00000 0.00000 0.00000 0.00000
2 P(31) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 21:00:56 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\P2\LOOS\27-Mar-2019\0\\#
p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0,1\
P\P,1,1.8953162\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-681.489577\M
P2=-681.8520928\MP3=-681.86675\PUHF=-681.489577\PMP2-0=-681.8520928\MP
4SDQ=-681.86628\CCSD=-681.8660449\CCSD(T)=-681.8899064\RMSD=5.993e-09\
PG=D*H [C*(P1.P1)]\\@
WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT
THE BULK OF CHEMICAL PHENOMENA TO CALCULATION.
-- JOSEPH LOUIS GAY-LUSSAC
MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808)
Job cpu time: 0 days 0 hours 1 minutes 46.4 seconds.
File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 21:00:56 2019.
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