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srDFT_G2/G09/Large_core/Molecules/vtz/CH2_1A1.out
eginer 429b6f404d re-added Large_core
2019-03-28 15:06:14 +01:00

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Entering Gaussian System, Link 0=g09
Input=CH2_1A1.inp
Output=CH2_1A1.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189548.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189549.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-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=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 16:53:02 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
H 1 CH
H 1 CH 2 HCH
Variables:
CH 1.11793
HCH 99.85526
NAtoms= 3 NQM= 3 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 3
IAtWgt= 12 1 1
AtmWgt= 12.0000000 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 6.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Mar 26 16:53:02 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.117929
3 1 0 1.101432 0.000000 -0.191345
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 H 1.117929 0.000000
3 H 1.117929 1.710950 0.000000
Stoichiometry CH2
Framework group C2V[C2(C),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.179918
2 1 0 0.000000 0.855475 -0.539754
3 1 0 0.000000 -0.855475 -0.539754
---------------------------------------------------------------------
Rotational constants (GHZ): 565.4115341 342.5999304 213.3342582
Leave Link 202 at Tue Mar 26 16:53:02 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: 3 primitive shells out of 42 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.339995817360
0.8236000000D+04 0.5419783203D-03
0.1235000000D+04 0.4192873817D-02
0.2808000000D+03 0.2152216205D-01
0.7927000000D+02 0.8353432195D-01
0.2559000000D+02 0.2395828457D+00
0.8997000000D+01 0.4428528419D+00
0.3319000000D+01 0.3517995618D+00
Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.339995817360
0.2808000000D+03 -0.5949224937D-04
0.7927000000D+02 -0.1148158310D-02
0.2559000000D+02 -0.1001913745D-01
0.8997000000D+01 -0.6121949230D-01
0.3319000000D+01 -0.1732698541D+00
0.3643000000D+00 0.1072915192D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.339995817360
0.9059000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.339995817360
0.1285000000D+00 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.339995817360
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.339995817360
0.3827000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.339995817360
0.1209000000D+00 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.339995817360
0.1097000000D+01 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.339995817360
0.3180000000D+00 0.1000000000D+01
Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.339995817360
0.7610000000D+00 0.1000000000D+01
Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 1.616613727611 -1.019987452081
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 1.616613727611 -1.019987452081
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 1.616613727611 -1.019987452081
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 1.616613727611 -1.019987452081
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 1.616613727611 -1.019987452081
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 1.616613727611 -1.019987452081
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 17 S 3 bf 45 - 45 0.000000000000 -1.616613727611 -1.019987452081
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 18 S 1 bf 46 - 46 0.000000000000 -1.616613727611 -1.019987452081
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 19 S 1 bf 47 - 47 0.000000000000 -1.616613727611 -1.019987452081
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 20 P 1 bf 48 - 50 0.000000000000 -1.616613727611 -1.019987452081
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 21 P 1 bf 51 - 53 0.000000000000 -1.616613727611 -1.019987452081
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 22 D 1 bf 54 - 58 0.000000000000 -1.616613727611 -1.019987452081
0.1057000000D+01 0.1000000000D+01
There are 27 symmetry adapted cartesian basis functions of A1 symmetry.
There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
There are 12 symmetry adapted cartesian basis functions of B1 symmetry.
There are 19 symmetry adapted cartesian basis functions of B2 symmetry.
There are 23 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 11 symmetry adapted basis functions of B1 symmetry.
There are 17 symmetry adapted basis functions of B2 symmetry.
58 basis functions, 86 primitive gaussians, 65 cartesian basis functions
4 alpha electrons 4 beta electrons
nuclear repulsion energy 5.9895466256 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 16:53:02 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= 58 RedAO= T EigKep= 3.21D-03 NBF= 23 7 11 17
NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17
Leave Link 302 at Tue Mar 26 16:53:02 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 16:53:02 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -38.9261091656110
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1)
Virtual (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1)
(A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1)
(B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2)
(A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B2)
(B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1)
(B2) (A1) (B2) (A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Tue Mar 26 16:53:03 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=3462475.
IVT= 32227 IEndB= 32227 NGot= 33554432 MDV= 32763450
LenX= 32763450 LenY= 32758784
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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -38.8641849812158
DIIS: error= 3.07D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -38.8641849812158 IErMin= 1 ErrMin= 3.07D-02
ErrMax= 3.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-02 BMatP= 5.76D-02
IDIUse=3 WtCom= 6.93D-01 WtEn= 3.07D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.487 Goal= None Shift= 0.000
GapD= 0.487 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.19D-03 MaxDP=3.95D-02 OVMax= 6.84D-02
Cycle 2 Pass 1 IDiag 1:
E= -38.8902167411523 Delta-E= -0.026031759936 Rises=F Damp=F
DIIS: error= 8.08D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -38.8902167411523 IErMin= 2 ErrMin= 8.08D-03
ErrMax= 8.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-03 BMatP= 5.76D-02
IDIUse=3 WtCom= 9.19D-01 WtEn= 8.08D-02
Coeff-Com: 0.247D-01 0.975D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.227D-01 0.977D+00
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=7.62D-04 MaxDP=2.40D-02 DE=-2.60D-02 OVMax= 1.85D-02
Cycle 3 Pass 1 IDiag 1:
E= -38.8916424752696 Delta-E= -0.001425734117 Rises=F Damp=F
DIIS: error= 2.03D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -38.8916424752696 IErMin= 3 ErrMin= 2.03D-03
ErrMax= 2.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-05 BMatP= 1.86D-03
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.03D-02
Coeff-Com: -0.171D-01 0.143D+00 0.874D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.167D-01 0.141D+00 0.876D+00
Gap= 0.447 Goal= None Shift= 0.000
RMSDP=9.95D-05 MaxDP=1.33D-03 DE=-1.43D-03 OVMax= 4.20D-03
Cycle 4 Pass 1 IDiag 1:
E= -38.8917396489362 Delta-E= -0.000097173667 Rises=F Damp=F
DIIS: error= 2.81D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -38.8917396489362 IErMin= 4 ErrMin= 2.81D-04
ErrMax= 2.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 8.57D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03
Coeff-Com: 0.482D-02-0.580D-01-0.280D+00 0.133D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.481D-02-0.578D-01-0.280D+00 0.133D+01
Gap= 0.447 Goal= None Shift= 0.000
RMSDP=4.24D-05 MaxDP=1.08D-03 DE=-9.72D-05 OVMax= 1.38D-03
Cycle 5 Pass 1 IDiag 1:
E= -38.8917440861060 Delta-E= -0.000004437170 Rises=F Damp=F
DIIS: error= 5.14D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -38.8917440861060 IErMin= 5 ErrMin= 5.14D-05
ErrMax= 5.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 1.65D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.790D-03 0.113D-01 0.567D-01-0.397D+00 0.133D+01
Coeff: -0.790D-03 0.113D-01 0.567D-01-0.397D+00 0.133D+01
Gap= 0.447 Goal= None Shift= 0.000
RMSDP=1.21D-05 MaxDP=1.61D-04 DE=-4.44D-06 OVMax= 3.79D-04
Cycle 6 Pass 1 IDiag 1:
E= -38.8917442719381 Delta-E= -0.000000185832 Rises=F Damp=F
DIIS: error= 5.21D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -38.8917442719381 IErMin= 6 ErrMin= 5.21D-06
ErrMax= 5.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-10 BMatP= 5.04D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.128D-03-0.204D-02-0.106D-01 0.821D-01-0.366D+00 0.130D+01
Coeff: 0.128D-03-0.204D-02-0.106D-01 0.821D-01-0.366D+00 0.130D+01
Gap= 0.447 Goal= None Shift= 0.000
RMSDP=3.34D-06 MaxDP=8.07D-05 DE=-1.86D-07 OVMax= 6.15D-05
Cycle 7 Pass 1 IDiag 1:
E= -38.8917442756329 Delta-E= -0.000000003695 Rises=F Damp=F
DIIS: error= 1.21D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -38.8917442756329 IErMin= 7 ErrMin= 1.21D-06
ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 8.04D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.310D-04 0.514D-03 0.277D-02-0.229D-01 0.114D+00-0.501D+00
Coeff-Com: 0.141D+01
Coeff: -0.310D-04 0.514D-03 0.277D-02-0.229D-01 0.114D+00-0.501D+00
Coeff: 0.141D+01
Gap= 0.447 Goal= None Shift= 0.000
RMSDP=5.31D-07 MaxDP=1.25D-05 DE=-3.69D-09 OVMax= 1.05D-05
Cycle 8 Pass 1 IDiag 1:
E= -38.8917442757649 Delta-E= -0.000000000132 Rises=F Damp=F
DIIS: error= 2.81D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -38.8917442757649 IErMin= 8 ErrMin= 2.81D-07
ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 3.07D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.133D-05-0.277D-04-0.161D-03 0.169D-02-0.124D-01 0.778D-01
Coeff-Com: -0.417D+00 0.135D+01
Coeff: 0.133D-05-0.277D-04-0.161D-03 0.169D-02-0.124D-01 0.778D-01
Coeff: -0.417D+00 0.135D+01
Gap= 0.447 Goal= None Shift= 0.000
RMSDP=5.43D-08 MaxDP=5.95D-07 DE=-1.32D-10 OVMax= 2.14D-06
Cycle 9 Pass 1 IDiag 1:
E= -38.8917442757705 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 4.69D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -38.8917442757705 IErMin= 9 ErrMin= 4.69D-08
ErrMax= 4.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-14 BMatP= 1.53D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.577D-06-0.860D-05-0.437D-04 0.307D-03-0.682D-03 0.185D-03
Coeff-Com: 0.325D-01-0.241D+00 0.121D+01
Coeff: 0.577D-06-0.860D-05-0.437D-04 0.307D-03-0.682D-03 0.185D-03
Coeff: 0.325D-01-0.241D+00 0.121D+01
Gap= 0.447 Goal= None Shift= 0.000
RMSDP=9.86D-09 MaxDP=2.00D-07 DE=-5.60D-12 OVMax= 1.98D-07
SCF Done: E(ROHF) = -38.8917442758 A.U. after 9 cycles
NFock= 9 Conv=0.99D-08 -V/T= 2.0015
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 3.883316003384D+01 PE=-1.023196262845D+02 EE= 1.860517534930D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 16:53:04 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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 2.29D-04
Largest core mixing into a valence orbital is 3.62D-05
Largest valence mixing into a core orbital is 2.29D-04
Largest core mixing into a valence orbital is 3.62D-05
Range of M.O.s used for correlation: 2 58
NBasis= 58 NAE= 4 NBE= 4 NFC= 1 NFV= 0
NROrb= 57 NOA= 3 NOB= 3 NVA= 54 NVB= 54
Singles contribution to E2= -0.1355895377D-14
Leave Link 801 at Tue Mar 26 16:53:05 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 3 LenV= 33270977
LASXX= 68438 LTotXX= 68438 LenRXX= 141786
LTotAB= 73348 MaxLAS= 260091 LenRXY= 0
NonZer= 210224 LenScr= 720896 LnRSAI= 260091
LnScr1= 720896 LExtra= 0 Total= 1843669
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 3.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 3 LenV= 33270977
LASXX= 68438 LTotXX= 68438 LenRXX= 133804
LTotAB= 65366 MaxLAS= 260091 LenRXY= 0
NonZer= 202242 LenScr= 720896 LnRSAI= 260091
LnScr1= 720896 LExtra= 0 Total= 1835687
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 3.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.3619909588D-02 E2= -0.1024262530D-01
alpha-beta T2 = 0.4038561682D-01 E2= -0.1185245506D+00
beta-beta T2 = 0.3619909588D-02 E2= -0.1024262530D-01
ANorm= 0.1023535752D+01
E2 = -0.1390098012D+00 EUMP2 = -0.39030754077012D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.38891744276D+02 E(PMP2)= -0.39030754077D+02
Leave Link 804 at Tue Mar 26 16:53:06 2019, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 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=3411002.
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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
MP4(R+Q)= 0.23070294D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.2494519D-02 conv= 1.00D-05.
RLE energy= -0.1360479923
E3= -0.20044005D-01 EROMP3= -0.39050798082D+02
E4(SDQ)= -0.33526828D-02 ROMP4(SDQ)= -0.39054150765D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.13598351 E(Corr)= -39.027727789
NORM(A)= 0.10223194D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.5967736D-01 conv= 1.00D-05.
RLE energy= -0.1385924018
DE(Corr)= -0.15558694 E(CORR)= -39.047331218 Delta=-1.96D-02
NORM(A)= 0.10233910D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.4648261D-01 conv= 1.00D-05.
RLE energy= -0.1473342958
DE(Corr)= -0.15626170 E(CORR)= -39.048005977 Delta=-6.75D-04
NORM(A)= 0.10279505D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 9.9005923D-02 conv= 1.00D-05.
RLE energy= -0.1585034827
DE(Corr)= -0.15886966 E(CORR)= -39.050613932 Delta=-2.61D-03
NORM(A)= 0.10364476D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 3.4815074D-02 conv= 1.00D-05.
RLE energy= -0.1640121180
DE(Corr)= -0.16261766 E(CORR)= -39.054361937 Delta=-3.75D-03
NORM(A)= 0.10422564D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 5.9142584D-03 conv= 1.00D-05.
RLE energy= -0.1646553972
DE(Corr)= -0.16444136 E(CORR)= -39.056185636 Delta=-1.82D-03
NORM(A)= 0.10432264D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.8212234D-03 conv= 1.00D-05.
RLE energy= -0.1646861758
DE(Corr)= -0.16467193 E(CORR)= -39.056416205 Delta=-2.31D-04
NORM(A)= 0.10433331D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 6.4319293D-04 conv= 1.00D-05.
RLE energy= -0.1646879779
DE(Corr)= -0.16468234 E(CORR)= -39.056426617 Delta=-1.04D-05
NORM(A)= 0.10433521D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.6203725D-04 conv= 1.00D-05.
RLE energy= -0.1646873731
DE(Corr)= -0.16468660 E(CORR)= -39.056430871 Delta=-4.25D-06
NORM(A)= 0.10433538D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 5.2517902D-05 conv= 1.00D-05.
RLE energy= -0.1646873773
DE(Corr)= -0.16468677 E(CORR)= -39.056431047 Delta=-1.76D-07
NORM(A)= 0.10433557D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.6108623D-05 conv= 1.00D-05.
RLE energy= -0.1646869659
DE(Corr)= -0.16468703 E(CORR)= -39.056431303 Delta=-2.56D-07
NORM(A)= 0.10433560D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 6.0785014D-06 conv= 1.00D-05.
RLE energy= -0.1646868674
DE(Corr)= -0.16468693 E(CORR)= -39.056431204 Delta= 9.87D-08
NORM(A)= 0.10433558D+01
CI/CC converged in 12 iterations to DelEn= 9.87D-08 Conv= 1.00D-07 ErrA1= 6.08D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 4 4 5 5 -0.121437D+00
Largest amplitude= 1.21D-01
Time for triples= 36.45 seconds.
T4(CCSD)= -0.49297604D-02
T5(CCSD)= 0.86407419D-04
CCSD(T)= -0.39061274557D+02
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 17:02:16 2019, MaxMem= 33554432 cpu: 40.3
(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 (A1) (A1) (B2) (A1)
Virtual (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1)
(A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1)
(B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2)
(A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B2)
(B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1)
(B2) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -11.29351 -0.88987 -0.55639 -0.39828
Alpha virt. eigenvalues -- 0.04879 0.14921 0.21709 0.37177 0.44250
Alpha virt. eigenvalues -- 0.49902 0.55648 0.61551 0.62544 0.72647
Alpha virt. eigenvalues -- 0.74850 0.78924 1.08538 1.11510 1.18531
Alpha virt. eigenvalues -- 1.21367 1.23686 1.37675 1.51974 1.69146
Alpha virt. eigenvalues -- 2.35356 2.38259 2.43946 2.53118 2.77386
Alpha virt. eigenvalues -- 2.83358 2.90486 2.92460 2.98604 3.07891
Alpha virt. eigenvalues -- 3.20720 3.24637 3.29533 3.36230 3.40752
Alpha virt. eigenvalues -- 3.60969 3.63579 3.67924 3.80975 3.83200
Alpha virt. eigenvalues -- 4.09888 4.14860 4.15347 4.18356 4.37671
Alpha virt. eigenvalues -- 4.78851 4.89055 4.98751 5.08849 5.16478
Alpha virt. eigenvalues -- 5.26949 5.43871 6.15786 10.41794
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--V
Eigenvalues -- -11.29351 -0.88987 -0.55639 -0.39828 0.04879
1 1 C 1S 0.97909 -0.17511 0.00000 -0.08969 0.00000
2 2S -0.00927 0.43869 0.00000 0.25178 0.00000
3 3S 0.04047 0.10087 0.00000 0.06630 0.00000
4 4S 0.00249 0.21147 0.00000 0.33541 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.24033
6 5PY 0.00000 0.00000 0.24110 0.00000 0.00000
7 5PZ -0.00287 -0.07232 0.00000 0.27140 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.27783
9 6PY 0.00000 0.00000 0.29656 0.00000 0.00000
10 6PZ 0.00218 -0.10164 0.00000 0.35056 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.66295
12 7PY 0.00000 0.00000 0.12575 0.00000 0.00000
13 7PZ -0.00038 -0.02028 0.00000 0.29135 0.00000
14 8D 0 0.00028 0.00443 0.00000 -0.00843 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00263
16 8D-1 0.00000 0.00000 -0.02525 0.00000 0.00000
17 8D+2 -0.00054 -0.01018 0.00000 0.00511 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00024 0.01095 0.00000 -0.03048 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.04313
21 9D-1 0.00000 0.00000 -0.03335 0.00000 0.00000
22 9D+2 0.00007 -0.01562 0.00000 0.00886 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00016 0.00213 0.00000 -0.00285 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00228
26 10F-1 0.00000 0.00000 0.00069 0.00000 0.00000
27 10F+2 0.00016 0.00511 0.00000 0.00165 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00054
30 10F-3 0.00000 0.00000 0.00150 0.00000 0.00000
31 2 H 1S 0.00032 0.10863 0.14081 -0.06758 0.00000
32 2S 0.00122 0.13264 0.23803 -0.11819 0.00000
33 3S -0.00058 0.02268 0.11198 -0.05550 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00934
35 4PY 0.00008 -0.00906 -0.00694 0.00654 0.00000
36 4PZ -0.00012 0.00642 0.00993 0.00109 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00809
38 5PY -0.00050 -0.00666 -0.01061 0.00967 0.00000
39 5PZ 0.00008 0.00301 0.01615 0.00855 0.00000
40 6D 0 -0.00013 -0.00009 0.00109 0.00172 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00188
42 6D-1 0.00033 -0.00207 -0.00387 0.00104 0.00000
43 6D+2 0.00009 -0.00098 -0.00073 0.00128 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00126
45 3 H 1S 0.00032 0.10863 -0.14081 -0.06758 0.00000
46 2S 0.00122 0.13264 -0.23803 -0.11819 0.00000
47 3S -0.00058 0.02268 -0.11198 -0.05550 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00934
49 4PY -0.00008 0.00906 -0.00694 -0.00654 0.00000
50 4PZ -0.00012 0.00642 -0.00993 0.00109 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00809
52 5PY 0.00050 0.00666 -0.01061 -0.00967 0.00000
53 5PZ 0.00008 0.00301 -0.01615 0.00855 0.00000
54 6D 0 -0.00013 -0.00009 -0.00109 0.00172 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00188
56 6D-1 -0.00033 0.00207 -0.00387 -0.00104 0.00000
57 6D+2 0.00009 -0.00098 0.00073 0.00128 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00126
6 7 8 9 10
(A1)--V (B2)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 0.14921 0.21709 0.37177 0.44250 0.49902
1 1 C 1S -0.06487 0.00000 0.00000 -0.02239 0.00000
2 2S 0.20592 0.00000 0.00000 0.18497 0.00000
3 3S 0.03715 0.00000 0.00000 -0.01447 0.00000
4 4S 2.71470 0.00000 0.00000 2.34439 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.26204
6 5PY 0.00000 -0.15512 -0.05101 0.00000 0.00000
7 5PZ -0.07752 0.00000 0.00000 0.16444 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.91803
9 6PY 0.00000 -0.36509 0.38421 0.00000 0.00000
10 6PZ -0.32461 0.00000 0.00000 0.23083 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 1.20011
12 7PY 0.00000 -1.44919 1.99041 0.00000 0.00000
13 7PZ -1.02867 0.00000 0.00000 -2.13709 0.00000
14 8D 0 -0.00090 0.00000 0.00000 -0.02009 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01840
16 8D-1 0.00000 -0.00199 0.01783 0.00000 0.00000
17 8D+2 0.00089 0.00000 0.00000 0.00785 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.07417 0.00000 0.00000 0.18981 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.06118
21 9D-1 0.00000 0.16498 -0.51089 0.00000 0.00000
22 9D+2 -0.12728 0.00000 0.00000 -0.10825 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00409 0.00000 0.00000 -0.00319 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.01044
26 10F-1 0.00000 -0.00359 0.04626 0.00000 0.00000
27 10F+2 0.01797 0.00000 0.00000 0.03848 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.01563
30 10F-3 0.00000 0.00328 -0.03850 0.00000 0.00000
31 2 H 1S -0.00321 0.02182 -0.04775 -0.00566 0.00000
32 2S -0.25831 0.10381 -1.48524 -1.10671 0.00000
33 3S -1.75034 2.26759 -0.35919 -0.69232 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.01208
35 4PY -0.01568 0.01413 0.02738 0.00063 0.00000
36 4PZ 0.00808 -0.01485 -0.00868 -0.01441 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.14904
38 5PY 0.17684 -0.13140 0.21595 0.24587 0.00000
39 5PZ -0.10784 0.10463 -0.21857 -0.04015 0.00000
40 6D 0 -0.00066 -0.00108 0.00225 0.00738 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00188
42 6D-1 0.00962 -0.00835 0.02818 0.00361 0.00000
43 6D+2 0.00879 -0.00494 0.01026 0.01791 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00604
45 3 H 1S -0.00321 -0.02182 0.04775 -0.00566 0.00000
46 2S -0.25831 -0.10381 1.48524 -1.10671 0.00000
47 3S -1.75034 -2.26759 0.35919 -0.69232 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.01208
49 4PY 0.01568 0.01413 0.02738 -0.00063 0.00000
50 4PZ 0.00808 0.01485 0.00868 -0.01441 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.14904
52 5PY -0.17684 -0.13140 0.21595 -0.24587 0.00000
53 5PZ -0.10784 -0.10463 0.21857 -0.04015 0.00000
54 6D 0 -0.00066 0.00108 -0.00225 0.00738 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00188
56 6D-1 -0.00962 -0.00835 0.02818 -0.00361 0.00000
57 6D+2 0.00879 0.00494 -0.01026 0.01791 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00604
11 12 13 14 15
(A1)--V (A1)--V (B2)--V (A1)--V (A2)--V
Eigenvalues -- 0.55648 0.61551 0.62544 0.72647 0.74850
1 1 C 1S 0.01375 0.12943 0.00000 -0.01576 0.00000
2 2S -0.25107 -0.44281 0.00000 0.02402 0.00000
3 3S -0.10634 -0.20503 0.00000 -0.00389 0.00000
4 4S 2.82547 5.82900 0.00000 0.18761 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.31886 0.00000 0.00000
7 5PZ -0.14343 0.16102 0.00000 -0.10557 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.23425 0.00000 0.00000
10 6PZ -0.97961 -0.93380 0.00000 -0.34728 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 2.30090 0.00000 0.00000
13 7PZ -0.35232 -1.69350 0.00000 -0.29297 0.00000
14 8D 0 0.02069 0.00504 0.00000 0.00180 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.03526 0.00000 0.00000
17 8D+2 -0.01744 -0.04703 0.00000 -0.00910 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00918
19 9D 0 0.01001 0.16526 0.00000 -0.35559 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 -0.93547 0.00000 0.00000
22 9D+2 -0.06050 -0.58927 0.00000 0.07391 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.53094
24 10F 0 0.04003 0.03048 0.00000 -0.00720 0.00000
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26 10F-1 0.00000 0.00000 0.05723 0.00000 0.00000
27 10F+2 0.06516 0.11116 0.00000 -0.00126 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00621
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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31 2 H 1S -0.03373 0.10264 0.09482 -0.00369 0.00000
32 2S -1.37538 -1.22039 -0.63708 -0.37575 0.00000
33 3S -0.36419 -2.05511 -2.15972 0.12465 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.04142
35 4PY 0.02683 0.00066 -0.00022 -0.02272 0.00000
36 4PZ -0.00964 -0.01039 0.00755 -0.03728 0.00000
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38 5PY 0.09518 0.87895 0.55580 0.28160 0.00000
39 5PZ -0.30293 -0.52526 -0.60550 0.43985 0.00000
40 6D 0 -0.00985 -0.00603 -0.00505 -0.00171 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00555
42 6D-1 0.04043 0.06103 0.04270 -0.00195 0.00000
43 6D+2 0.02286 0.04950 0.02245 0.00516 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00912
45 3 H 1S -0.03373 0.10264 -0.09482 -0.00369 0.00000
46 2S -1.37538 -1.22039 0.63708 -0.37575 0.00000
47 3S -0.36419 -2.05511 2.15972 0.12465 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.04142
49 4PY -0.02683 -0.00066 -0.00022 0.02272 0.00000
50 4PZ -0.00964 -0.01039 -0.00755 -0.03728 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.45281
52 5PY -0.09518 -0.87895 0.55580 -0.28160 0.00000
53 5PZ -0.30293 -0.52526 0.60550 0.43985 0.00000
54 6D 0 -0.00985 -0.00603 0.00505 -0.00171 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00555
56 6D-1 -0.04043 -0.06103 0.04270 0.00195 0.00000
57 6D+2 0.02286 0.04950 -0.02245 0.00516 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00912
16 17 18 19 20
(B1)--V (A1)--V (B2)--V (B2)--V (A2)--V
Eigenvalues -- 0.78924 1.08538 1.11510 1.18531 1.21367
1 1 C 1S 0.00000 -0.00340 0.00000 0.00000 0.00000
2 2S 0.00000 -0.02028 0.00000 0.00000 0.00000
3 3S 0.00000 -0.10884 0.00000 0.00000 0.00000
4 4S 0.00000 2.89983 0.00000 0.00000 0.00000
5 5PX 0.06873 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.07413 -0.05831 0.00000
7 5PZ 0.00000 -0.03991 0.00000 0.00000 0.00000
8 6PX 0.23158 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -0.38477 -1.17018 0.00000
10 6PZ 0.00000 -0.55983 0.00000 0.00000 0.00000
11 7PX 0.18738 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.61579 -1.32607 0.00000
13 7PZ 0.00000 -1.22242 0.00000 0.00000 0.00000
14 8D 0 0.00000 -0.00498 0.00000 0.00000 0.00000
15 8D+1 -0.01801 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.01609 0.01701 0.00000
17 8D+2 0.00000 0.02106 0.00000 0.00000 0.00000
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19 9D 0 0.00000 0.27994 0.00000 0.00000 0.00000
20 9D+1 0.64685 0.00000 0.00000 0.00000 0.00000
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22 9D+2 0.00000 -1.47384 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 1.38639
24 10F 0 0.00000 0.04380 0.00000 0.00000 0.00000
25 10F+1 -0.01130 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.05208 -0.12294 0.00000
27 10F+2 0.00000 0.09972 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.08893
29 10F+3 -0.00998 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.02309 0.05354 0.00000
31 2 H 1S 0.00000 0.00927 -0.01938 -0.07934 0.00000
32 2S 0.00000 -1.77957 0.23415 2.48071 0.00000
33 3S 0.00000 -0.47644 0.16374 -0.00818 0.00000
34 4PX 0.03985 0.00000 0.00000 0.00000 0.06432
35 4PY 0.00000 0.04343 -0.04229 -0.06758 0.00000
36 4PZ 0.00000 -0.03924 -0.06430 0.04096 0.00000
37 5PX -0.41029 0.00000 0.00000 0.00000 -1.07308
38 5PY 0.00000 0.03656 0.61927 -0.12533 0.00000
39 5PZ 0.00000 -0.09743 0.84369 0.21901 0.00000
40 6D 0 0.00000 -0.02235 0.02005 -0.00827 0.00000
41 6D+1 0.00875 0.00000 0.00000 0.00000 -0.03700
42 6D-1 0.00000 0.03101 0.00094 -0.03842 0.00000
43 6D+2 0.00000 0.00596 -0.00188 -0.03001 0.00000
44 6D-2 -0.00566 0.00000 0.00000 0.00000 0.04343
45 3 H 1S 0.00000 0.00927 0.01938 0.07934 0.00000
46 2S 0.00000 -1.77957 -0.23415 -2.48071 0.00000
47 3S 0.00000 -0.47644 -0.16374 0.00818 0.00000
48 4PX 0.03985 0.00000 0.00000 0.00000 -0.06432
49 4PY 0.00000 -0.04343 -0.04229 -0.06758 0.00000
50 4PZ 0.00000 -0.03924 0.06430 -0.04096 0.00000
51 5PX -0.41029 0.00000 0.00000 0.00000 1.07308
52 5PY 0.00000 -0.03656 0.61927 -0.12533 0.00000
53 5PZ 0.00000 -0.09743 -0.84369 -0.21901 0.00000
54 6D 0 0.00000 -0.02235 -0.02005 0.00827 0.00000
55 6D+1 0.00875 0.00000 0.00000 0.00000 0.03700
56 6D-1 0.00000 -0.03101 0.00094 -0.03842 0.00000
57 6D+2 0.00000 0.00596 0.00188 0.03001 0.00000
58 6D-2 0.00566 0.00000 0.00000 0.00000 0.04343
21 22 23 24 25
(B1)--V (A1)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 1.23686 1.37675 1.51974 1.69146 2.35356
1 1 C 1S 0.00000 0.00221 0.00000 -0.04082 0.00000
2 2S 0.00000 0.09090 0.00000 1.54790 0.00000
3 3S 0.00000 0.00702 0.00000 0.64269 0.00000
4 4S 0.00000 1.71799 0.00000 3.57541 0.00000
5 5PX -0.09170 0.00000 0.00000 0.00000 -1.28385
6 5PY 0.00000 0.00000 -0.27970 0.00000 0.00000
7 5PZ 0.00000 -0.12347 0.00000 -0.33235 0.00000
8 6PX -0.49799 0.00000 0.00000 0.00000 1.52457
9 6PY 0.00000 0.00000 -4.17879 0.00000 0.00000
10 6PZ 0.00000 -0.77030 0.00000 -1.48322 0.00000
11 7PX -0.59736 0.00000 0.00000 0.00000 -0.48231
12 7PY 0.00000 0.00000 -2.03032 0.00000 0.00000
13 7PZ 0.00000 -1.21769 0.00000 -1.02439 0.00000
14 8D 0 0.00000 -0.02431 0.00000 -0.00444 0.00000
15 8D+1 -0.03054 0.00000 0.00000 0.00000 -0.00346
16 8D-1 0.00000 0.00000 0.09976 0.00000 0.00000
17 8D+2 0.00000 -0.01820 0.00000 0.04815 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 1.86277 0.00000 0.00520 0.00000
20 9D+1 1.22986 0.00000 0.00000 0.00000 -0.14387
21 9D-1 0.00000 0.00000 2.62304 0.00000 0.00000
22 9D+2 0.00000 0.53491 0.00000 -0.93788 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.07754 0.00000 -0.00953 0.00000
25 10F+1 -0.03587 0.00000 0.00000 0.00000 -0.03751
26 10F-1 0.00000 0.00000 -0.14355 0.00000 0.00000
27 10F+2 0.00000 -0.02665 0.00000 -0.01406 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.04189 0.00000 0.00000 0.00000 0.08257
30 10F-3 0.00000 0.00000 0.10447 0.00000 0.00000
31 2 H 1S 0.00000 0.02322 0.03675 -0.17162 0.00000
32 2S 0.00000 -0.80832 4.51069 -1.99389 0.00000
33 3S 0.00000 -0.46187 1.45635 -1.12471 0.00000
34 4PX -0.07654 0.00000 0.00000 0.00000 0.01819
35 4PY 0.00000 -0.06764 0.04151 -0.09190 0.00000
36 4PZ 0.00000 -0.04616 -0.03485 0.08805 0.00000
37 5PX 1.15487 0.00000 0.00000 0.00000 -0.19987
38 5PY 0.00000 1.08582 -2.30136 1.21547 0.00000
39 5PZ 0.00000 0.88475 1.90625 -1.22929 0.00000
40 6D 0 0.00000 0.06041 0.00952 -0.00115 0.00000
41 6D+1 0.02812 0.00000 0.00000 0.00000 -0.01976
42 6D-1 0.00000 -0.02613 -0.13878 -0.01447 0.00000
43 6D+2 0.00000 0.06628 -0.06599 -0.00903 0.00000
44 6D-2 -0.03597 0.00000 0.00000 0.00000 0.00321
45 3 H 1S 0.00000 0.02322 -0.03675 -0.17162 0.00000
46 2S 0.00000 -0.80832 -4.51069 -1.99389 0.00000
47 3S 0.00000 -0.46187 -1.45635 -1.12471 0.00000
48 4PX -0.07654 0.00000 0.00000 0.00000 0.01819
49 4PY 0.00000 0.06764 0.04151 0.09190 0.00000
50 4PZ 0.00000 -0.04616 0.03485 0.08805 0.00000
51 5PX 1.15487 0.00000 0.00000 0.00000 -0.19987
52 5PY 0.00000 -1.08582 -2.30136 -1.21547 0.00000
53 5PZ 0.00000 0.88475 -1.90625 -1.22929 0.00000
54 6D 0 0.00000 0.06041 -0.00952 -0.00115 0.00000
55 6D+1 0.02812 0.00000 0.00000 0.00000 -0.01976
56 6D-1 0.00000 0.02613 -0.13878 0.01447 0.00000
57 6D+2 0.00000 0.06628 0.06599 -0.00903 0.00000
58 6D-2 0.03597 0.00000 0.00000 0.00000 -0.00321
26 27 28 29 30
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 2.38259 2.43946 2.53118 2.77386 2.83358
1 1 C 1S -0.01034 0.00000 -0.13248 0.00000 -0.01507
2 2S 0.79579 0.00000 0.92775 0.00000 0.13730
3 3S 0.38874 0.00000 0.71655 0.00000 0.08796
4 4S 2.52445 0.00000 3.05263 0.00000 0.61709
5 5PX 0.00000 0.00000 0.00000 0.03356 0.00000
6 5PY 0.00000 -0.18943 0.00000 0.00000 0.00000
7 5PZ -0.17838 0.00000 1.16485 0.00000 0.08693
8 6PX 0.00000 0.00000 0.00000 -0.07038 0.00000
9 6PY 0.00000 -0.84551 0.00000 0.00000 0.00000
10 6PZ -0.88546 0.00000 -2.97927 0.00000 -0.25482
11 7PX 0.00000 0.00000 0.00000 -0.02981 0.00000
12 7PY 0.00000 -0.32121 0.00000 0.00000 0.00000
13 7PZ -0.98284 0.00000 -0.50027 0.00000 -0.26619
14 8D 0 0.00433 0.00000 0.06555 0.00000 0.43938
15 8D+1 0.00000 0.00000 0.00000 -0.05613 0.00000
16 8D-1 0.00000 0.28498 0.00000 0.00000 0.00000
17 8D+2 -0.25862 0.00000 -0.05696 0.00000 0.11377
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.09840 0.00000 0.39600 0.00000 -0.25967
20 9D+1 0.00000 0.00000 0.00000 0.19287 0.00000
21 9D-1 0.00000 0.23367 0.00000 0.00000 0.00000
22 9D+2 -0.41033 0.00000 -0.64903 0.00000 -0.14728
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.16643 0.00000 0.17972 0.00000 -0.50443
25 10F+1 0.00000 0.00000 0.00000 0.68032 0.00000
26 10F-1 0.00000 -0.35403 0.00000 0.00000 0.00000
27 10F+2 0.47239 0.00000 0.04646 0.00000 0.36363
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.34721 0.00000
30 10F-3 0.00000 0.40617 0.00000 0.00000 0.00000
31 2 H 1S 0.79649 -0.78041 0.14021 0.00000 0.09604
32 2S -2.48967 1.92222 -2.36007 0.00000 -0.48035
33 3S -0.32619 -0.28835 -0.55941 0.00000 -0.11539
34 4PX 0.00000 0.00000 0.00000 -0.00699 0.00000
35 4PY 0.06283 -0.00646 0.01349 0.00000 -0.06693
36 4PZ 0.00687 0.03337 -0.05889 0.00000 -0.14733
37 5PX 0.00000 0.00000 0.00000 0.08229 0.00000
38 5PY 0.56540 -0.57831 1.00043 0.00000 0.19328
39 5PZ -0.57077 0.37097 -0.52561 0.00000 -0.00668
40 6D 0 0.01420 -0.02515 -0.04826 0.00000 -0.05520
41 6D+1 0.00000 0.00000 0.00000 -0.22406 0.00000
42 6D-1 -0.00050 -0.07939 0.10802 0.00000 0.15210
43 6D+2 0.06780 0.05156 0.09264 0.00000 -0.24153
44 6D-2 0.00000 0.00000 0.00000 -0.19164 0.00000
45 3 H 1S 0.79649 0.78041 0.14021 0.00000 0.09604
46 2S -2.48967 -1.92222 -2.36007 0.00000 -0.48035
47 3S -0.32619 0.28835 -0.55941 0.00000 -0.11539
48 4PX 0.00000 0.00000 0.00000 -0.00699 0.00000
49 4PY -0.06283 -0.00646 -0.01349 0.00000 0.06693
50 4PZ 0.00687 -0.03337 -0.05889 0.00000 -0.14733
51 5PX 0.00000 0.00000 0.00000 0.08229 0.00000
52 5PY -0.56540 -0.57831 -1.00043 0.00000 -0.19328
53 5PZ -0.57077 -0.37097 -0.52561 0.00000 -0.00668
54 6D 0 0.01420 0.02515 -0.04826 0.00000 -0.05520
55 6D+1 0.00000 0.00000 0.00000 -0.22406 0.00000
56 6D-1 0.00050 -0.07939 -0.10802 0.00000 -0.15210
57 6D+2 0.06780 -0.05156 0.09264 0.00000 -0.24153
58 6D-2 0.00000 0.00000 0.00000 0.19164 0.00000
31 32 33 34 35
(B2)--V (A2)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 2.90486 2.92460 2.98604 3.07891 3.20720
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.06087
2 2S 0.00000 0.00000 0.00000 0.00000 -0.09465
3 3S 0.00000 0.00000 0.00000 0.00000 0.21774
4 4S 0.00000 0.00000 0.00000 0.00000 0.10597
5 5PX 0.00000 0.00000 0.09166 0.00000 0.00000
6 5PY -1.10752 0.00000 0.00000 -0.48946 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.21412
8 6PX 0.00000 0.00000 -0.03875 0.00000 0.00000
9 6PY 4.94197 0.00000 0.00000 2.11785 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.57448
11 7PX 0.00000 0.00000 -0.14485 0.00000 0.00000
12 7PY 0.65914 0.00000 0.00000 0.72858 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.03495
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.37342
15 8D+1 0.00000 0.00000 0.61182 0.00000 0.00000
16 8D-1 -0.05766 0.00000 0.00000 0.21992 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.75907
18 8D-2 0.00000 0.65816 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.72418
20 9D+1 0.00000 0.00000 -0.23048 0.00000 0.00000
21 9D-1 -2.12917 0.00000 0.00000 -1.25872 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.81791
23 9D-2 0.00000 -0.32223 0.00000 0.00000 0.00000
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25 10F+1 0.00000 0.00000 -0.29514 0.00000 0.00000
26 10F-1 0.24787 0.00000 0.00000 -0.39921 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.09855
28 10F-2 0.00000 -0.46404 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.54362 0.00000 0.00000
30 10F-3 0.26257 0.00000 0.00000 -0.59445 0.00000
31 2 H 1S 0.53403 0.00000 0.00000 0.06275 -0.24428
32 2S -4.62045 0.00000 0.00000 -1.95812 0.30430
33 3S -0.00388 0.00000 0.00000 -0.17876 -0.15071
34 4PX 0.00000 0.26293 -0.22850 0.00000 0.00000
35 4PY 0.11336 0.00000 0.00000 0.22374 -0.08082
36 4PZ -0.06439 0.00000 0.00000 0.06854 0.26381
37 5PX 0.00000 -0.21242 0.26952 0.00000 0.00000
38 5PY 1.58721 0.00000 0.00000 0.25594 0.44787
39 5PZ -1.35137 0.00000 0.00000 -0.81238 0.17061
40 6D 0 -0.07105 0.00000 0.00000 0.18117 0.28080
41 6D+1 0.00000 0.11962 -0.12880 0.00000 0.00000
42 6D-1 0.10821 0.00000 0.00000 0.16278 0.13005
43 6D+2 0.14890 0.00000 0.00000 -0.02767 -0.01821
44 6D-2 0.00000 -0.17989 0.12331 0.00000 0.00000
45 3 H 1S -0.53403 0.00000 0.00000 -0.06275 -0.24428
46 2S 4.62045 0.00000 0.00000 1.95812 0.30430
47 3S 0.00388 0.00000 0.00000 0.17876 -0.15071
48 4PX 0.00000 -0.26293 -0.22850 0.00000 0.00000
49 4PY 0.11336 0.00000 0.00000 0.22374 0.08082
50 4PZ 0.06439 0.00000 0.00000 -0.06854 0.26381
51 5PX 0.00000 0.21242 0.26952 0.00000 0.00000
52 5PY 1.58721 0.00000 0.00000 0.25594 -0.44787
53 5PZ 1.35137 0.00000 0.00000 0.81238 0.17061
54 6D 0 0.07105 0.00000 0.00000 -0.18117 0.28080
55 6D+1 0.00000 -0.11962 -0.12880 0.00000 0.00000
56 6D-1 0.10821 0.00000 0.00000 0.16278 -0.13005
57 6D+2 -0.14890 0.00000 0.00000 0.02767 -0.01821
58 6D-2 0.00000 -0.17989 -0.12331 0.00000 0.00000
36 37 38 39 40
(B2)--V (A1)--V (B1)--V (A2)--V (A2)--V
Eigenvalues -- 3.24637 3.29533 3.36230 3.40752 3.60969
1 1 C 1S 0.00000 -0.06190 0.00000 0.00000 0.00000
2 2S 0.00000 0.21530 0.00000 0.00000 0.00000
3 3S 0.00000 0.16469 0.00000 0.00000 0.00000
4 4S 0.00000 1.50415 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.15280 0.00000 0.00000
6 5PY 0.31390 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.09235 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.48962 0.00000 0.00000
9 6PY -0.73823 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -0.83327 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.16997 0.00000 0.00000
12 7PY 0.13893 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.55404 0.00000 0.00000 0.00000
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15 8D+1 0.00000 0.00000 0.89851 0.00000 0.00000
16 8D-1 0.86183 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.62941 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 -0.69352 0.00000 0.00000
30 10F-3 -0.08312 0.00000 0.00000 0.00000 0.00000
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32 2S 0.16109 -0.94628 0.00000 0.00000 0.00000
33 3S 0.15804 -0.30255 0.00000 0.00000 0.00000
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52 5PY -0.39188 -0.23347 0.00000 0.00000 0.00000
53 5PZ -0.58813 0.00125 0.00000 0.00000 0.00000
54 6D 0 -0.02155 0.08301 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 -0.07425 0.16926 -0.52428
56 6D-1 0.00229 -0.16545 0.00000 0.00000 0.00000
57 6D+2 -0.07607 -0.01701 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 -0.09795 0.05426 0.49601
41 42 43 44 45
(A1)--V (B2)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 3.63579 3.67924 3.80975 3.83200 4.09888
1 1 C 1S -0.11316 0.00000 0.02123 0.00000 0.00000
2 2S 0.10656 0.00000 0.05583 0.00000 0.00000
3 3S 0.41111 0.00000 -0.03519 0.00000 0.00000
4 4S 0.66608 0.00000 0.82667 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.02764
6 5PY 0.00000 -0.53786 0.00000 -0.31689 0.00000
7 5PZ -0.09981 0.00000 0.10365 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.24352
9 6PY 0.00000 3.32754 0.00000 2.42029 0.00000
10 6PZ -0.22676 0.00000 -0.54216 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.18297
12 7PY 0.00000 0.72454 0.00000 0.74949 0.00000
13 7PZ 0.02742 0.00000 -0.55507 0.00000 0.00000
14 8D 0 0.35866 0.00000 -0.43180 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00810
16 8D-1 0.00000 -0.07851 0.00000 -0.09082 0.00000
17 8D+2 0.00500 0.00000 -0.01912 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.43094 0.00000 0.95117 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.10114
21 9D-1 0.00000 -1.87046 0.00000 -1.19256 0.00000
22 9D+2 -0.49244 0.00000 0.06631 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.25972 0.00000 -0.69478 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.45099
26 10F-1 0.00000 0.52646 0.00000 0.43532 0.00000
27 10F+2 0.76110 0.00000 0.02278 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.25370
30 10F-3 0.00000 -0.20943 0.00000 -0.68428 0.00000
31 2 H 1S -0.61704 -0.35838 0.11564 -0.30659 0.00000
32 2S 0.08310 -2.73385 -0.50178 -1.96470 0.00000
33 3S -0.31571 -0.54517 -0.18550 -0.53975 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.62762
35 4PY -0.09374 -0.40795 -0.30986 0.00633 0.00000
36 4PZ 0.15007 -0.19089 -0.31484 0.28191 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.54247
38 5PY 0.05650 1.48391 0.56962 0.88303 0.00000
39 5PZ -0.50368 -0.84741 0.51402 -0.96694 0.00000
40 6D 0 -0.22263 0.13402 -0.09015 -0.31853 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.54700
42 6D-1 0.17056 0.49298 -0.27975 0.01234 0.00000
43 6D+2 0.32735 -0.09332 0.44441 0.48791 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.09473
45 3 H 1S -0.61704 0.35838 0.11564 0.30659 0.00000
46 2S 0.08310 2.73385 -0.50178 1.96470 0.00000
47 3S -0.31571 0.54517 -0.18550 0.53975 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.62762
49 4PY 0.09374 -0.40795 0.30986 0.00633 0.00000
50 4PZ 0.15007 0.19089 -0.31484 -0.28191 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.54247
52 5PY -0.05650 1.48391 -0.56962 0.88303 0.00000
53 5PZ -0.50368 0.84741 0.51402 0.96694 0.00000
54 6D 0 -0.22263 -0.13402 -0.09015 0.31853 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 -0.54700
56 6D-1 -0.17056 0.49298 0.27975 0.01234 0.00000
57 6D+2 0.32735 0.09332 0.44441 -0.48791 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.09473
46 47 48 49 50
(A2)--V (B1)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 4.14860 4.15347 4.18356 4.37671 4.78851
1 1 C 1S 0.00000 0.00000 0.00092 0.00000 0.47616
2 2S 0.00000 0.00000 0.12081 0.00000 0.90082
3 3S 0.00000 0.00000 0.07540 0.00000 -0.81414
4 4S 0.00000 0.00000 0.46269 0.00000 0.57074
5 5PX 0.00000 0.00798 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.15739 0.00000
7 5PZ 0.00000 0.00000 -0.03553 0.00000 0.19419
8 6PX 0.00000 0.22342 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.58950 0.00000
10 6PZ 0.00000 0.00000 -0.46009 0.00000 0.11781
11 7PX 0.00000 0.21487 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.46076 0.00000
13 7PZ 0.00000 0.00000 -0.28970 0.00000 -0.25089
14 8D 0 0.00000 0.00000 0.18043 0.00000 -0.29342
15 8D+1 0.00000 0.09386 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.07140 0.00000
17 8D+2 0.00000 0.00000 0.16227 0.00000 0.49125
18 8D-2 0.08563 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.29889 0.00000 -0.17234
20 9D+1 0.00000 -0.43416 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.28120 0.00000
22 9D+2 0.00000 0.00000 0.15614 0.00000 -0.31209
23 9D-2 0.32052 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.28706 0.00000 0.03456
25 10F+1 0.00000 0.44273 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 -0.07583 0.00000
27 10F+2 0.00000 0.00000 0.03787 0.00000 -0.34660
28 10F-2 0.11293 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.39654 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 -0.21634 0.00000
31 2 H 1S 0.00000 0.00000 -0.06163 -0.03656 0.30692
32 2S 0.00000 0.00000 -0.19839 0.55354 -0.37851
33 3S 0.00000 0.00000 -0.15581 0.23015 -0.29061
34 4PX 0.81656 0.60059 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 -0.48097 -0.35588 -0.69436
36 4PZ 0.00000 0.00000 -0.44601 -0.64208 0.58332
37 5PX -0.69363 -0.56618 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.53539 0.12087 0.36648
39 5PZ 0.00000 0.00000 0.37106 0.74453 -0.58348
40 6D 0 0.00000 0.00000 0.53143 0.20110 -0.13431
41 6D+1 -0.28638 0.29185 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.18041 -0.43366 -0.12181
43 6D+2 0.00000 0.00000 0.02679 0.26571 -0.26043
44 6D-2 0.29823 0.49037 0.00000 0.00000 0.00000
45 3 H 1S 0.00000 0.00000 -0.06163 0.03656 0.30692
46 2S 0.00000 0.00000 -0.19839 -0.55354 -0.37851
47 3S 0.00000 0.00000 -0.15581 -0.23015 -0.29061
48 4PX -0.81656 0.60059 0.00000 0.00000 0.00000
49 4PY 0.00000 0.00000 0.48097 -0.35588 0.69436
50 4PZ 0.00000 0.00000 -0.44601 0.64208 0.58332
51 5PX 0.69363 -0.56618 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 -0.53539 0.12087 -0.36648
53 5PZ 0.00000 0.00000 0.37106 -0.74453 -0.58348
54 6D 0 0.00000 0.00000 0.53143 -0.20110 -0.13431
55 6D+1 0.28638 0.29185 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 -0.18041 -0.43366 0.12181
57 6D+2 0.00000 0.00000 0.02679 -0.26571 -0.26043
58 6D-2 0.29823 -0.49037 0.00000 0.00000 0.00000
51 52 53 54 55
(B2)--V (B1)--V (A2)--V (A1)--V (B2)--V
Eigenvalues -- 4.89055 4.98751 5.08849 5.16478 5.26949
1 1 C 1S 0.00000 0.00000 0.00000 0.12251 0.00000
2 2S 0.00000 0.00000 0.00000 -0.89980 0.00000
3 3S 0.00000 0.00000 0.00000 -1.07082 0.00000
4 4S 0.00000 0.00000 0.00000 -0.72768 0.00000
5 5PX 0.00000 -0.17913 0.00000 0.00000 0.00000
6 5PY -0.41678 0.00000 0.00000 0.00000 -0.50648
7 5PZ 0.00000 0.00000 0.00000 0.61724 0.00000
8 6PX 0.00000 1.16201 0.00000 0.00000 0.00000
9 6PY 0.76516 0.00000 0.00000 0.00000 -1.23044
10 6PZ 0.00000 0.00000 0.00000 0.19916 0.00000
11 7PX 0.00000 0.00855 0.00000 0.00000 0.00000
12 7PY -0.07634 0.00000 0.00000 0.00000 -0.14022
13 7PZ 0.00000 0.00000 0.00000 0.15625 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.13907 0.00000
15 8D+1 0.00000 -0.57343 0.00000 0.00000 0.00000
16 8D-1 0.14719 0.00000 0.00000 0.00000 0.26999
17 8D+2 0.00000 0.00000 0.00000 0.35904 0.00000
18 8D-2 0.00000 0.00000 -0.66776 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.27546 0.00000
20 9D+1 0.00000 -0.53790 0.00000 0.00000 0.00000
21 9D-1 -0.09288 0.00000 0.00000 0.00000 -0.21964
22 9D+2 0.00000 0.00000 0.00000 -0.01895 0.00000
23 9D-2 0.00000 0.00000 -0.59558 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.05571 0.00000
25 10F+1 0.00000 0.41798 0.00000 0.00000 0.00000
26 10F-1 -0.71650 0.00000 0.00000 0.00000 0.92918
27 10F+2 0.00000 0.00000 0.00000 0.42654 0.00000
28 10F-2 0.00000 0.00000 1.07455 0.00000 0.00000
29 10F+3 0.00000 -0.74031 0.00000 0.00000 0.00000
30 10F-3 -0.63766 0.00000 0.00000 0.00000 0.04571
31 2 H 1S -0.20895 0.00000 0.00000 -0.53031 -0.72707
32 2S 0.12326 0.00000 0.00000 1.10567 1.51733
33 3S 0.20158 0.00000 0.00000 0.21908 0.19786
34 4PX 0.00000 -0.28201 0.39485 0.00000 0.00000
35 4PY 0.10825 0.00000 0.00000 0.22389 0.54043
36 4PZ -0.32354 0.00000 0.00000 -0.14086 0.03765
37 5PX 0.00000 -0.59059 0.50092 0.00000 0.00000
38 5PY -0.68366 0.00000 0.00000 -0.66324 -1.02943
39 5PZ -0.13566 0.00000 0.00000 0.83347 0.92827
40 6D 0 -0.76506 0.00000 0.00000 0.28744 0.48943
41 6D+1 0.00000 -0.55690 0.63605 0.00000 0.00000
42 6D-1 -0.17055 0.00000 0.00000 -0.80716 -0.57918
43 6D+2 -0.54274 0.00000 0.00000 -0.21702 -0.33362
44 6D-2 0.00000 0.78392 -0.68209 0.00000 0.00000
45 3 H 1S 0.20895 0.00000 0.00000 -0.53031 0.72707
46 2S -0.12326 0.00000 0.00000 1.10567 -1.51733
47 3S -0.20158 0.00000 0.00000 0.21908 -0.19786
48 4PX 0.00000 -0.28201 -0.39485 0.00000 0.00000
49 4PY 0.10825 0.00000 0.00000 -0.22389 0.54043
50 4PZ 0.32354 0.00000 0.00000 -0.14086 -0.03765
51 5PX 0.00000 -0.59059 -0.50092 0.00000 0.00000
52 5PY -0.68366 0.00000 0.00000 0.66324 -1.02943
53 5PZ 0.13566 0.00000 0.00000 0.83347 -0.92827
54 6D 0 0.76506 0.00000 0.00000 0.28744 -0.48943
55 6D+1 0.00000 -0.55690 -0.63605 0.00000 0.00000
56 6D-1 -0.17055 0.00000 0.00000 0.80716 -0.57918
57 6D+2 0.54274 0.00000 0.00000 -0.21702 0.33362
58 6D-2 0.00000 -0.78392 -0.68209 0.00000 0.00000
56 57 58
(A1)--V (B2)--V (A1)--V
Eigenvalues -- 5.43871 6.15786 10.41794
1 1 C 1S -0.10345 0.00000 1.94312
2 2S -0.55119 0.00000 9.24757
3 3S -0.07389 0.00000 -2.52474
4 4S -0.79310 0.00000 4.10162
5 5PX 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.10420 0.00000
7 5PZ -0.09764 0.00000 0.30092
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 5.31157 0.00000
10 6PZ 1.20486 0.00000 -5.61670
11 7PX 0.00000 0.00000 0.00000
12 7PY 0.00000 0.75633 0.00000
13 7PZ 0.34075 0.00000 -1.40255
14 8D 0 -0.57032 0.00000 0.13962
15 8D+1 0.00000 0.00000 0.00000
16 8D-1 0.00000 -1.57711 0.00000
17 8D+2 -0.46245 0.00000 -0.69023
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 -0.91587 0.00000 0.54529
20 9D+1 0.00000 0.00000 0.00000
21 9D-1 0.00000 -2.16468 0.00000
22 9D+2 -0.35010 0.00000 -1.79902
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.93968 0.00000 0.35150
25 10F+1 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.76283 0.00000
27 10F+2 0.48513 0.00000 0.93001
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.41304 0.00000
31 2 H 1S -0.41967 -0.22499 -0.06068
32 2S 0.81475 -4.83150 -6.29283
33 3S 0.18885 -0.10986 -0.76452
34 4PX 0.00000 0.00000 0.00000
35 4PY -0.04913 0.80106 0.50884
36 4PZ -0.53150 -0.59505 -0.43173
37 5PX 0.00000 0.00000 0.00000
38 5PY -0.81423 1.76133 2.55028
39 5PZ -0.13239 -1.46997 -2.03131
40 6D 0 -0.66084 -0.01581 -0.11490
41 6D+1 0.00000 0.00000 0.00000
42 6D-1 0.10927 0.80729 0.73184
43 6D+2 -0.59020 0.51504 0.44492
44 6D-2 0.00000 0.00000 0.00000
45 3 H 1S -0.41967 0.22499 -0.06068
46 2S 0.81475 4.83150 -6.29283
47 3S 0.18885 0.10986 -0.76452
48 4PX 0.00000 0.00000 0.00000
49 4PY 0.04913 0.80106 -0.50884
50 4PZ -0.53150 0.59505 -0.43173
51 5PX 0.00000 0.00000 0.00000
52 5PY 0.81423 1.76133 -2.55028
53 5PZ -0.13239 1.46997 -2.03131
54 6D 0 -0.66084 0.01581 -0.11490
55 6D+1 0.00000 0.00000 0.00000
56 6D-1 -0.10927 0.80729 -0.73184
57 6D+2 -0.59020 -0.51504 0.44492
58 6D-2 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 0.99733
2 2S -0.10848 0.25593
3 3S 0.01601 0.06057 0.01621
4 4S -0.06467 0.17719 0.04367 0.15722
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01449 0.03664 0.01058 0.07573 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.01151 0.04366 0.01308 0.09609 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.02295 0.06447 0.01726 0.09343 0.00000
14 8D 0 0.00026 -0.00018 -0.00010 -0.00189 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00080 -0.00318 -0.00071 -0.00044 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00058 -0.00287 -0.00093 -0.00791 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00200 -0.00462 -0.00099 -0.00033 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00004 0.00021 0.00003 -0.00051 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 -0.00088 0.00265 0.00063 0.00163 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.01265 0.03064 0.00649 0.00031 0.00000
32 2S -0.01143 0.02842 0.00559 -0.01159 0.00000
33 3S 0.00043 -0.00402 -0.00142 -0.01382 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00107 -0.00233 -0.00048 0.00028 0.00000
36 4PZ -0.00134 0.00309 0.00071 0.00172 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.00019 -0.00048 -0.00005 0.00183 0.00000
39 5PZ -0.00122 0.00347 0.00087 0.00350 0.00000
40 6D 0 -0.00026 0.00039 0.00010 0.00056 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00059 -0.00065 -0.00013 -0.00009 0.00000
43 6D+2 0.00014 -0.00011 -0.00001 0.00022 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.01265 0.03064 0.00649 0.00031 0.00000
46 2S -0.01143 0.02842 0.00559 -0.01159 0.00000
47 3S 0.00043 -0.00402 -0.00142 -0.01382 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY -0.00107 0.00233 0.00048 -0.00028 0.00000
50 4PZ -0.00134 0.00309 0.00071 0.00172 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00019 0.00048 0.00005 -0.00183 0.00000
53 5PZ -0.00122 0.00347 0.00087 0.00350 0.00000
54 6D 0 -0.00026 0.00039 0.00010 0.00056 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 -0.00059 0.00065 0.00013 0.00009 0.00000
57 6D+2 0.00014 -0.00011 -0.00001 0.00022 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.05813
7 5PZ 0.00000 0.07890
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.07150 0.00000 0.00000 0.08795
10 6PZ 0.00000 0.10249 0.00000 0.00000 0.13323
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.03032 0.00000 0.00000 0.03729 0.00000
13 7PZ 0.00000 0.08054 0.00000 0.00000 0.10419
14 8D 0 0.00000 -0.00261 0.00000 0.00000 -0.00340
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 -0.00609 0.00000 0.00000 -0.00749 0.00000
17 8D+2 0.00000 0.00213 0.00000 0.00000 0.00283
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00906 0.00000 0.00000 -0.01180
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 -0.00804 0.00000 0.00000 -0.00989 0.00000
22 9D+2 0.00000 0.00353 0.00000 0.00000 0.00469
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.00093 0.00000 0.00000 -0.00122
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00017 0.00000 0.00000 0.00020 0.00000
27 10F+2 0.00000 0.00008 0.00000 0.00000 0.00006
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00036 0.00000 0.00000 0.00045 0.00000
31 2 H 1S 0.03395 -0.02620 0.00000 0.04176 -0.03473
32 2S 0.05739 -0.04167 0.00000 0.07059 -0.05491
33 3S 0.02700 -0.01670 0.00000 0.03321 -0.02176
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY -0.00167 0.00243 0.00000 -0.00206 0.00321
36 4PZ 0.00240 -0.00017 0.00000 0.00295 -0.00027
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.00256 0.00311 0.00000 -0.00315 0.00407
39 5PZ 0.00389 0.00210 0.00000 0.00479 0.00269
40 6D 0 0.00026 0.00047 0.00000 0.00032 0.00061
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00093 0.00043 0.00000 -0.00115 0.00058
43 6D+2 -0.00017 0.00042 0.00000 -0.00022 0.00055
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.03395 -0.02620 0.00000 -0.04176 -0.03473
46 2S -0.05739 -0.04167 0.00000 -0.07059 -0.05491
47 3S -0.02700 -0.01670 0.00000 -0.03321 -0.02176
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY -0.00167 -0.00243 0.00000 -0.00206 -0.00321
50 4PZ -0.00240 -0.00017 0.00000 -0.00295 -0.00027
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00256 -0.00311 0.00000 -0.00315 -0.00407
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31 2 H 1S 0.00000 0.01771 -0.02189 0.00105 0.00000
32 2S 0.00000 0.02993 -0.03712 0.00158 0.00000
33 3S 0.00000 0.01408 -0.01663 0.00057 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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32 2S -0.00601 -0.00196 0.00000 0.00506 0.00000
33 3S -0.00283 -0.00051 0.00000 0.00194 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00018 0.00013 0.00000 -0.00030 0.00000
36 4PZ -0.00025 -0.00006 0.00000 0.00004 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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39 5PZ -0.00041 0.00001 0.00000 -0.00023 0.00000
40 6D 0 -0.00003 0.00001 0.00000 -0.00005 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00010 0.00003 0.00000 -0.00005 0.00000
43 6D+2 0.00002 0.00002 0.00000 -0.00005 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00355 -0.00145 0.00000 0.00325 0.00000
46 2S 0.00601 -0.00196 0.00000 0.00506 0.00000
47 3S 0.00283 -0.00051 0.00000 0.00194 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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50 4PZ 0.00025 -0.00006 0.00000 0.00004 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00027 -0.00012 0.00000 0.00037 0.00000
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55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00010 -0.00003 0.00000 0.00005 0.00000
57 6D+2 -0.00002 0.00002 0.00000 -0.00005 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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21 9D-1 0.00111
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26 10F-1 -0.00002 0.00000 0.00000 0.00000 0.00000
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30 10F-3 -0.00005 0.00000 0.00000 0.00000 0.00000
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32 2S -0.00794 -0.00312 0.00000 0.00062 0.00000
33 3S -0.00373 -0.00085 0.00000 0.00021 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00023 0.00020 0.00000 -0.00004 0.00000
36 4PZ -0.00033 -0.00009 0.00000 0.00001 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00035 0.00019 0.00000 -0.00004 0.00000
39 5PZ -0.00054 0.00003 0.00000 -0.00002 0.00000
40 6D 0 -0.00004 0.00002 0.00000 -0.00001 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00013 0.00004 0.00000 -0.00001 0.00000
43 6D+2 0.00002 0.00003 0.00000 -0.00001 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00470 -0.00230 0.00000 0.00042 0.00000
46 2S 0.00794 -0.00312 0.00000 0.00062 0.00000
47 3S 0.00373 -0.00085 0.00000 0.00021 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00023 -0.00020 0.00000 0.00004 0.00000
50 4PZ 0.00033 -0.00009 0.00000 0.00001 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00035 -0.00019 0.00000 0.00004 0.00000
53 5PZ 0.00054 0.00003 0.00000 -0.00002 0.00000
54 6D 0 0.00004 0.00002 0.00000 -0.00001 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00013 -0.00004 0.00000 0.00001 0.00000
57 6D+2 -0.00002 0.00003 0.00000 -0.00001 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00010 0.00044 0.00000 0.00000 0.00021
32 2S 0.00016 0.00048 0.00000 0.00000 0.00036
33 3S 0.00008 0.00002 0.00000 0.00000 0.00017
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36 4PZ 0.00001 0.00003 0.00000 0.00000 0.00001
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 -0.00001 0.00000 0.00000 -0.00001
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 2S -0.00016 0.00048 0.00000 0.00000 -0.00036
47 3S -0.00008 0.00002 0.00000 0.00000 -0.00017
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49 4PY 0.00000 0.00004 0.00000 0.00000 -0.00001
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51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00001 0.00002 0.00000 0.00000 -0.00002
53 5PZ -0.00001 0.00003 0.00000 0.00000 -0.00002
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55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00001 0.00000 0.00000 -0.00001
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.03619
32 2S 0.05591 0.08822
33 3S 0.02198 0.03622 0.01613
34 4PX 0.00000 0.00000 0.00000 0.00000
35 4PY -0.00240 -0.00363 -0.00135 0.00000 0.00017
36 4PZ 0.00202 0.00309 0.00120 0.00000 -0.00012
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.00287 -0.00455 -0.00188 0.00000 0.00020
39 5PZ 0.00202 0.00323 0.00140 0.00000 -0.00008
40 6D 0 0.00003 0.00004 0.00002 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00084 -0.00132 -0.00054 0.00000 0.00005
43 6D+2 -0.00029 -0.00045 -0.00017 0.00000 0.00002
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.00346 -0.01112 -0.00956 0.00000 -0.00045
46 2S -0.01112 -0.02510 -0.01709 0.00000 -0.00032
47 3S -0.00956 -0.01709 -0.00895 0.00000 0.00021
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00045 0.00032 -0.00021 0.00000 -0.00008
50 4PZ -0.00077 -0.00164 -0.00103 0.00000 0.00002
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00012 -0.00050 -0.00050 0.00000 -0.00005
53 5PZ -0.00252 -0.00445 -0.00221 0.00000 0.00014
54 6D 0 -0.00028 -0.00047 -0.00022 0.00000 0.00002
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 -0.00025 -0.00052 -0.00033 0.00000 0.00000
57 6D+2 -0.00009 -0.00011 -0.00001 0.00000 0.00001
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00014
37 5PX 0.00000 0.00000
38 5PY -0.00014 0.00000 0.00025
39 5PZ 0.00019 0.00000 -0.00011 0.00034
40 6D 0 0.00001 0.00000 0.00001 0.00003 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00005 0.00000 0.00006 -0.00006 0.00000
43 6D+2 -0.00001 0.00000 0.00003 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.00077 0.00000 0.00012 -0.00252 -0.00028
46 2S -0.00164 0.00000 0.00050 -0.00445 -0.00047
47 3S -0.00103 0.00000 0.00050 -0.00221 -0.00022
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY -0.00002 0.00000 -0.00005 -0.00014 -0.00002
50 4PZ -0.00006 0.00000 0.00007 -0.00013 -0.00001
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00007 0.00000 -0.00003 -0.00023 -0.00003
53 5PZ -0.00013 0.00000 0.00023 -0.00018 0.00000
54 6D 0 -0.00001 0.00000 0.00003 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 -0.00003 0.00000 0.00002 -0.00007 -0.00001
57 6D+2 0.00000 0.00000 0.00001 0.00002 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 6D+1 0.00000
42 6D-1 0.00000 0.00002
43 6D+2 0.00000 0.00001 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00000 0.00025 -0.00009 0.00000 0.03619
46 2S 0.00000 0.00052 -0.00011 0.00000 0.05591
47 3S 0.00000 0.00033 -0.00001 0.00000 0.02198
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 0.00000 -0.00001 0.00000 0.00240
50 4PZ 0.00000 0.00003 0.00000 0.00000 0.00202
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00002 -0.00001 0.00000 0.00287
53 5PZ 0.00000 0.00007 0.00002 0.00000 0.00202
54 6D 0 0.00000 0.00001 0.00000 0.00000 0.00003
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00001 0.00000 0.00000 0.00084
57 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00029
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 2S 0.08822
47 3S 0.03622 0.01613
48 4PX 0.00000 0.00000 0.00000
49 4PY 0.00363 0.00135 0.00000 0.00017
50 4PZ 0.00309 0.00120 0.00000 0.00012 0.00014
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00455 0.00188 0.00000 0.00020 0.00014
53 5PZ 0.00323 0.00140 0.00000 0.00008 0.00019
54 6D 0 0.00004 0.00002 0.00000 0.00000 0.00001
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00132 0.00054 0.00000 0.00005 0.00005
57 6D+2 -0.00045 -0.00017 0.00000 -0.00002 -0.00001
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00000
52 5PY 0.00000 0.00025
53 5PZ 0.00000 0.00011 0.00034
54 6D 0 0.00000 -0.00001 0.00003 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00006 0.00006 0.00000 0.00000
57 6D+2 0.00000 -0.00003 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58
56 6D-1 0.00002
57 6D+2 -0.00001 0.00000
58 6D-2 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 0.99733
2 2S -0.10848 0.25593
3 3S 0.01601 0.06057 0.01621
4 4S -0.06467 0.17719 0.04367 0.15722
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01449 0.03664 0.01058 0.07573 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.01151 0.04366 0.01308 0.09609 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.02295 0.06447 0.01726 0.09343 0.00000
14 8D 0 0.00026 -0.00018 -0.00010 -0.00189 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00080 -0.00318 -0.00071 -0.00044 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00058 -0.00287 -0.00093 -0.00791 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00200 -0.00462 -0.00099 -0.00033 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00004 0.00021 0.00003 -0.00051 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 -0.00088 0.00265 0.00063 0.00163 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.01265 0.03064 0.00649 0.00031 0.00000
32 2S -0.01143 0.02842 0.00559 -0.01159 0.00000
33 3S 0.00043 -0.00402 -0.00142 -0.01382 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00107 -0.00233 -0.00048 0.00028 0.00000
36 4PZ -0.00134 0.00309 0.00071 0.00172 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.00019 -0.00048 -0.00005 0.00183 0.00000
39 5PZ -0.00122 0.00347 0.00087 0.00350 0.00000
40 6D 0 -0.00026 0.00039 0.00010 0.00056 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00059 -0.00065 -0.00013 -0.00009 0.00000
43 6D+2 0.00014 -0.00011 -0.00001 0.00022 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.01265 0.03064 0.00649 0.00031 0.00000
46 2S -0.01143 0.02842 0.00559 -0.01159 0.00000
47 3S 0.00043 -0.00402 -0.00142 -0.01382 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY -0.00107 0.00233 0.00048 -0.00028 0.00000
50 4PZ -0.00134 0.00309 0.00071 0.00172 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00019 0.00048 0.00005 -0.00183 0.00000
53 5PZ -0.00122 0.00347 0.00087 0.00350 0.00000
54 6D 0 -0.00026 0.00039 0.00010 0.00056 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 -0.00059 0.00065 0.00013 0.00009 0.00000
57 6D+2 0.00014 -0.00011 -0.00001 0.00022 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.05813
7 5PZ 0.00000 0.07890
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.07150 0.00000 0.00000 0.08795
10 6PZ 0.00000 0.10249 0.00000 0.00000 0.13323
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.03032 0.00000 0.00000 0.03729 0.00000
13 7PZ 0.00000 0.08054 0.00000 0.00000 0.10419
14 8D 0 0.00000 -0.00261 0.00000 0.00000 -0.00340
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 -0.00609 0.00000 0.00000 -0.00749 0.00000
17 8D+2 0.00000 0.00213 0.00000 0.00000 0.00283
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00906 0.00000 0.00000 -0.01180
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 -0.00804 0.00000 0.00000 -0.00989 0.00000
22 9D+2 0.00000 0.00353 0.00000 0.00000 0.00469
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.00093 0.00000 0.00000 -0.00122
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00017 0.00000 0.00000 0.00020 0.00000
27 10F+2 0.00000 0.00008 0.00000 0.00000 0.00006
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00036 0.00000 0.00000 0.00045 0.00000
31 2 H 1S 0.03395 -0.02620 0.00000 0.04176 -0.03473
32 2S 0.05739 -0.04167 0.00000 0.07059 -0.05491
33 3S 0.02700 -0.01670 0.00000 0.03321 -0.02176
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY -0.00167 0.00243 0.00000 -0.00206 0.00321
36 4PZ 0.00240 -0.00017 0.00000 0.00295 -0.00027
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.00256 0.00311 0.00000 -0.00315 0.00407
39 5PZ 0.00389 0.00210 0.00000 0.00479 0.00269
40 6D 0 0.00026 0.00047 0.00000 0.00032 0.00061
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00093 0.00043 0.00000 -0.00115 0.00058
43 6D+2 -0.00017 0.00042 0.00000 -0.00022 0.00055
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.03395 -0.02620 0.00000 -0.04176 -0.03473
46 2S -0.05739 -0.04167 0.00000 -0.07059 -0.05491
47 3S -0.02700 -0.01670 0.00000 -0.03321 -0.02176
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY -0.00167 -0.00243 0.00000 -0.00206 -0.00321
50 4PZ -0.00240 -0.00017 0.00000 -0.00295 -0.00027
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00256 -0.00311 0.00000 -0.00315 -0.00407
53 5PZ -0.00389 0.00210 0.00000 -0.00479 0.00269
54 6D 0 -0.00026 0.00047 0.00000 -0.00032 0.00061
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 -0.00093 -0.00043 0.00000 -0.00115 -0.00058
57 6D+2 0.00017 0.00042 0.00000 0.00022 0.00055
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.01581
13 7PZ 0.00000 0.00000 0.08529
14 8D 0 0.00000 0.00000 -0.00254 0.00009
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.00317 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00170 -0.00009 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00910 0.00031 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.00419 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00290 -0.00014 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 -0.00087 0.00003 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00009 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00038 0.00001 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00019 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.01771 -0.02189 0.00105 0.00000
32 2S 0.00000 0.02993 -0.03712 0.00158 0.00000
33 3S 0.00000 0.01408 -0.01663 0.00057 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 -0.00087 0.00209 -0.00010 0.00000
36 4PZ 0.00000 0.00125 0.00019 0.00002 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 -0.00133 0.00295 -0.00011 0.00000
39 5PZ 0.00000 0.00203 0.00243 -0.00006 0.00000
40 6D 0 0.00000 0.00014 0.00050 -0.00001 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 -0.00049 0.00035 -0.00002 0.00000
43 6D+2 0.00000 -0.00009 0.00039 -0.00002 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00000 -0.01771 -0.02189 0.00105 0.00000
46 2S 0.00000 -0.02993 -0.03712 0.00158 0.00000
47 3S 0.00000 -0.01408 -0.01663 0.00057 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 -0.00087 -0.00209 0.00010 0.00000
50 4PZ 0.00000 -0.00125 0.00019 0.00002 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 -0.00133 -0.00295 0.00011 0.00000
53 5PZ 0.00000 -0.00203 0.00243 -0.00006 0.00000
54 6D 0 0.00000 -0.00014 0.00050 -0.00001 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 -0.00049 -0.00035 0.00002 0.00000
57 6D+2 0.00000 0.00009 0.00039 -0.00002 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00064
17 8D+2 0.00000 0.00013
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00027 0.00000 0.00105
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00084 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00020 0.00000 -0.00044 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.00004 0.00000 0.00011 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 -0.00002 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.00004 0.00000 0.00001 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.00004 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00355 -0.00145 0.00000 0.00325 0.00000
32 2S -0.00601 -0.00196 0.00000 0.00506 0.00000
33 3S -0.00283 -0.00051 0.00000 0.00194 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00018 0.00013 0.00000 -0.00030 0.00000
36 4PZ -0.00025 -0.00006 0.00000 0.00004 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00027 0.00012 0.00000 -0.00037 0.00000
39 5PZ -0.00041 0.00001 0.00000 -0.00023 0.00000
40 6D 0 -0.00003 0.00001 0.00000 -0.00005 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00010 0.00003 0.00000 -0.00005 0.00000
43 6D+2 0.00002 0.00002 0.00000 -0.00005 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00355 -0.00145 0.00000 0.00325 0.00000
46 2S 0.00601 -0.00196 0.00000 0.00506 0.00000
47 3S 0.00283 -0.00051 0.00000 0.00194 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00018 -0.00013 0.00000 0.00030 0.00000
50 4PZ 0.00025 -0.00006 0.00000 0.00004 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00027 -0.00012 0.00000 0.00037 0.00000
53 5PZ 0.00041 0.00001 0.00000 -0.00023 0.00000
54 6D 0 0.00003 0.00001 0.00000 -0.00005 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00010 -0.00003 0.00000 0.00005 0.00000
57 6D+2 -0.00002 0.00002 0.00000 -0.00005 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00111
22 9D+2 0.00000 0.00032
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.00006 0.00000 0.00001
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 -0.00002 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.00007 0.00000 0.00001 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.00005 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00470 -0.00230 0.00000 0.00042 0.00000
32 2S -0.00794 -0.00312 0.00000 0.00062 0.00000
33 3S -0.00373 -0.00085 0.00000 0.00021 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00023 0.00020 0.00000 -0.00004 0.00000
36 4PZ -0.00033 -0.00009 0.00000 0.00001 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00035 0.00019 0.00000 -0.00004 0.00000
39 5PZ -0.00054 0.00003 0.00000 -0.00002 0.00000
40 6D 0 -0.00004 0.00002 0.00000 -0.00001 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00013 0.00004 0.00000 -0.00001 0.00000
43 6D+2 0.00002 0.00003 0.00000 -0.00001 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00470 -0.00230 0.00000 0.00042 0.00000
46 2S 0.00794 -0.00312 0.00000 0.00062 0.00000
47 3S 0.00373 -0.00085 0.00000 0.00021 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00023 -0.00020 0.00000 0.00004 0.00000
50 4PZ 0.00033 -0.00009 0.00000 0.00001 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00035 -0.00019 0.00000 0.00004 0.00000
53 5PZ 0.00054 0.00003 0.00000 -0.00002 0.00000
54 6D 0 0.00004 0.00002 0.00000 -0.00001 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00013 -0.00004 0.00000 0.00001 0.00000
57 6D+2 -0.00002 0.00003 0.00000 -0.00001 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00003
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00010 0.00044 0.00000 0.00000 0.00021
32 2S 0.00016 0.00048 0.00000 0.00000 0.00036
33 3S 0.00008 0.00002 0.00000 0.00000 0.00017
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 -0.00004 0.00000 0.00000 -0.00001
36 4PZ 0.00001 0.00003 0.00000 0.00000 0.00001
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.00001 -0.00002 0.00000 0.00000 -0.00002
39 5PZ 0.00001 0.00003 0.00000 0.00000 0.00002
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 -0.00001 0.00000 0.00000 -0.00001
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.00010 0.00044 0.00000 0.00000 -0.00021
46 2S -0.00016 0.00048 0.00000 0.00000 -0.00036
47 3S -0.00008 0.00002 0.00000 0.00000 -0.00017
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 0.00004 0.00000 0.00000 -0.00001
50 4PZ -0.00001 0.00003 0.00000 0.00000 -0.00001
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00001 0.00002 0.00000 0.00000 -0.00002
53 5PZ -0.00001 0.00003 0.00000 0.00000 -0.00002
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00001 0.00000 0.00000 -0.00001
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.03619
32 2S 0.05591 0.08822
33 3S 0.02198 0.03622 0.01613
34 4PX 0.00000 0.00000 0.00000 0.00000
35 4PY -0.00240 -0.00363 -0.00135 0.00000 0.00017
36 4PZ 0.00202 0.00309 0.00120 0.00000 -0.00012
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.00287 -0.00455 -0.00188 0.00000 0.00020
39 5PZ 0.00202 0.00323 0.00140 0.00000 -0.00008
40 6D 0 0.00003 0.00004 0.00002 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00084 -0.00132 -0.00054 0.00000 0.00005
43 6D+2 -0.00029 -0.00045 -0.00017 0.00000 0.00002
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.00346 -0.01112 -0.00956 0.00000 -0.00045
46 2S -0.01112 -0.02510 -0.01709 0.00000 -0.00032
47 3S -0.00956 -0.01709 -0.00895 0.00000 0.00021
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00045 0.00032 -0.00021 0.00000 -0.00008
50 4PZ -0.00077 -0.00164 -0.00103 0.00000 0.00002
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00012 -0.00050 -0.00050 0.00000 -0.00005
53 5PZ -0.00252 -0.00445 -0.00221 0.00000 0.00014
54 6D 0 -0.00028 -0.00047 -0.00022 0.00000 0.00002
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 -0.00025 -0.00052 -0.00033 0.00000 0.00000
57 6D+2 -0.00009 -0.00011 -0.00001 0.00000 0.00001
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00014
37 5PX 0.00000 0.00000
38 5PY -0.00014 0.00000 0.00025
39 5PZ 0.00019 0.00000 -0.00011 0.00034
40 6D 0 0.00001 0.00000 0.00001 0.00003 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00005 0.00000 0.00006 -0.00006 0.00000
43 6D+2 -0.00001 0.00000 0.00003 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.00077 0.00000 0.00012 -0.00252 -0.00028
46 2S -0.00164 0.00000 0.00050 -0.00445 -0.00047
47 3S -0.00103 0.00000 0.00050 -0.00221 -0.00022
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY -0.00002 0.00000 -0.00005 -0.00014 -0.00002
50 4PZ -0.00006 0.00000 0.00007 -0.00013 -0.00001
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00007 0.00000 -0.00003 -0.00023 -0.00003
53 5PZ -0.00013 0.00000 0.00023 -0.00018 0.00000
54 6D 0 -0.00001 0.00000 0.00003 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 -0.00003 0.00000 0.00002 -0.00007 -0.00001
57 6D+2 0.00000 0.00000 0.00001 0.00002 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 6D+1 0.00000
42 6D-1 0.00000 0.00002
43 6D+2 0.00000 0.00001 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00000 0.00025 -0.00009 0.00000 0.03619
46 2S 0.00000 0.00052 -0.00011 0.00000 0.05591
47 3S 0.00000 0.00033 -0.00001 0.00000 0.02198
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 0.00000 -0.00001 0.00000 0.00240
50 4PZ 0.00000 0.00003 0.00000 0.00000 0.00202
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00002 -0.00001 0.00000 0.00287
53 5PZ 0.00000 0.00007 0.00002 0.00000 0.00202
54 6D 0 0.00000 0.00001 0.00000 0.00000 0.00003
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00001 0.00000 0.00000 0.00084
57 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00029
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 2S 0.08822
47 3S 0.03622 0.01613
48 4PX 0.00000 0.00000 0.00000
49 4PY 0.00363 0.00135 0.00000 0.00017
50 4PZ 0.00309 0.00120 0.00000 0.00012 0.00014
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00455 0.00188 0.00000 0.00020 0.00014
53 5PZ 0.00323 0.00140 0.00000 0.00008 0.00019
54 6D 0 0.00004 0.00002 0.00000 0.00000 0.00001
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00132 0.00054 0.00000 0.00005 0.00005
57 6D+2 -0.00045 -0.00017 0.00000 -0.00002 -0.00001
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00000
52 5PY 0.00000 0.00025
53 5PZ 0.00000 0.00011 0.00034
54 6D 0 0.00000 -0.00001 0.00003 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00006 0.00006 0.00000 0.00000
57 6D+2 0.00000 -0.00003 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58
56 6D-1 0.00002
57 6D+2 -0.00001 0.00000
58 6D-2 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 1.99465
2 2S -0.02242 0.51185
3 3S 0.01656 0.09267 0.03242
4 4S -0.01908 0.29587 0.04680 0.31445
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00020 0.01363 0.00118 0.00016 0.00000
32 2S -0.00164 0.02690 0.00318 -0.01314 0.00000
33 3S 0.00007 -0.00434 -0.00088 -0.02122 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY -0.00003 0.00076 0.00012 -0.00004 0.00000
36 4PZ -0.00003 0.00085 0.00015 0.00023 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00004 0.00040 0.00004 -0.00096 0.00000
39 5PZ -0.00024 0.00242 0.00054 0.00154 0.00000
40 6D 0 -0.00001 0.00002 0.00001 0.00001 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00008 0.00018 0.00006 0.00001 0.00000
43 6D+2 -0.00001 0.00002 0.00000 -0.00001 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.00020 0.01363 0.00118 0.00016 0.00000
46 2S -0.00164 0.02690 0.00318 -0.01314 0.00000
47 3S 0.00007 -0.00434 -0.00088 -0.02122 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY -0.00003 0.00076 0.00012 -0.00004 0.00000
50 4PZ -0.00003 0.00085 0.00015 0.00023 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00004 0.00040 0.00004 -0.00096 0.00000
53 5PZ -0.00024 0.00242 0.00054 0.00154 0.00000
54 6D 0 -0.00001 0.00002 0.00001 0.00001 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 -0.00008 0.00018 0.00006 0.00001 0.00000
57 6D+2 -0.00001 0.00002 0.00000 -0.00001 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.11625
7 5PZ 0.00000 0.15779
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.08745 0.00000 0.00000 0.17590
10 6PZ 0.00000 0.12536 0.00000 0.00000 0.26645
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.01346 0.00000 0.00000 0.05031 0.00000
13 7PZ 0.00000 0.03575 0.00000 0.00000 0.14055
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00647 0.00420 0.00000 0.02607 0.01824
32 2S 0.01809 0.01105 0.00000 0.05892 0.03856
33 3S 0.00342 0.00178 0.00000 0.01446 0.00797
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00038 0.00066 0.00000 0.00037 0.00135
36 4PZ 0.00065 0.00002 0.00000 0.00124 0.00001
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00046 0.00133 0.00000 0.00002 0.00291
39 5PZ 0.00166 -0.00007 0.00000 0.00343 0.00065
40 6D 0 0.00006 0.00008 0.00000 0.00009 0.00019
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00040 0.00013 0.00000 0.00017 0.00001
43 6D+2 0.00002 0.00013 0.00000 -0.00002 0.00013
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00647 0.00420 0.00000 0.02607 0.01824
46 2S 0.01809 0.01105 0.00000 0.05892 0.03856
47 3S 0.00342 0.00178 0.00000 0.01446 0.00797
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00038 0.00066 0.00000 0.00037 0.00135
50 4PZ 0.00065 0.00002 0.00000 0.00124 0.00001
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00046 0.00133 0.00000 0.00002 0.00291
53 5PZ 0.00166 -0.00007 0.00000 0.00343 0.00065
54 6D 0 0.00006 0.00008 0.00000 0.00009 0.00019
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00040 0.00013 0.00000 0.00017 0.00001
57 6D+2 0.00002 0.00013 0.00000 -0.00002 0.00013
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.03163
13 7PZ 0.00000 0.00000 0.17059
14 8D 0 0.00000 0.00000 0.00000 0.00018
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00032 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00918 0.00954 0.00006 0.00000
32 2S 0.00000 0.02774 0.02894 0.00006 0.00000
33 3S 0.00000 0.01129 0.01122 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 -0.00010 0.00027 0.00002 0.00000
36 4PZ 0.00000 0.00016 0.00003 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 -0.00061 0.00106 0.00003 0.00000
39 5PZ 0.00000 0.00073 0.00142 0.00002 0.00000
40 6D 0 0.00000 0.00001 0.00006 0.00001 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 -0.00002 -0.00002 0.00000 0.00000
43 6D+2 0.00000 -0.00001 0.00001 0.00001 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00000 0.00918 0.00954 0.00006 0.00000
46 2S 0.00000 0.02774 0.02894 0.00006 0.00000
47 3S 0.00000 0.01129 0.01122 0.00000 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 -0.00010 0.00027 0.00002 0.00000
50 4PZ 0.00000 0.00016 0.00003 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 -0.00061 0.00106 0.00003 0.00000
53 5PZ 0.00000 0.00073 0.00142 0.00002 0.00000
54 6D 0 0.00000 0.00001 0.00006 0.00001 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 -0.00002 -0.00002 0.00000 0.00000
57 6D+2 0.00000 -0.00001 0.00001 0.00001 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00127
17 8D+2 0.00000 0.00026
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00210
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00090 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00022 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00135 0.00033 0.00000 0.00037 0.00000
32 2S 0.00153 0.00030 0.00000 0.00050 0.00000
33 3S 0.00011 0.00001 0.00000 0.00005 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00008 0.00002 0.00000 0.00011 0.00000
36 4PZ 0.00008 0.00002 0.00000 -0.00002 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00004 -0.00001 0.00000 0.00023 0.00000
39 5PZ 0.00001 0.00000 0.00000 0.00018 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00003 0.00000 0.00000 -0.00001 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00002 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00135 0.00033 0.00000 0.00037 0.00000
46 2S 0.00153 0.00030 0.00000 0.00050 0.00000
47 3S 0.00011 0.00001 0.00000 0.00005 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00008 0.00002 0.00000 0.00011 0.00000
50 4PZ 0.00008 0.00002 0.00000 -0.00002 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00004 -0.00001 0.00000 0.00023 0.00000
53 5PZ 0.00001 0.00000 0.00000 0.00018 0.00000
54 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00003 0.00000 0.00000 -0.00001 0.00000
57 6D+2 0.00000 0.00000 0.00000 0.00002 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00222
22 9D+2 0.00000 0.00064
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00003
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00376 0.00109 0.00000 0.00009 0.00000
32 2S 0.00554 0.00129 0.00000 0.00004 0.00000
33 3S 0.00070 0.00009 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00003 -0.00003 0.00000 -0.00001 0.00000
36 4PZ -0.00001 0.00003 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.00002 -0.00009 0.00000 -0.00001 0.00000
39 5PZ -0.00017 -0.00001 0.00000 0.00000 0.00000
40 6D 0 -0.00001 -0.00001 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00376 0.00109 0.00000 0.00009 0.00000
46 2S 0.00554 0.00129 0.00000 0.00004 0.00000
47 3S 0.00070 0.00009 0.00000 0.00000 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00003 -0.00003 0.00000 -0.00001 0.00000
50 4PZ -0.00001 0.00003 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00002 -0.00009 0.00000 -0.00001 0.00000
53 5PZ -0.00017 -0.00001 0.00000 0.00000 0.00000
54 6D 0 -0.00001 -0.00001 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00006
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00003 0.00023 0.00000 0.00000 -0.00005
32 2S 0.00002 0.00008 0.00000 0.00000 -0.00003
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00003 0.00023 0.00000 0.00000 -0.00005
46 2S 0.00002 0.00008 0.00000 0.00000 -0.00003
47 3S 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
50 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.07239
32 2S 0.07898 0.17644
33 3S 0.01642 0.05715 0.03227
34 4PX 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00035
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00024
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.00001 -0.00106 -0.00265 0.00000 0.00000
46 2S -0.00106 -0.00914 -0.01192 0.00000 0.00004
47 3S -0.00265 -0.01192 -0.01046 0.00000 -0.00003
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 0.00004 -0.00003 0.00000 0.00000
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00002 -0.00029 -0.00026 0.00000 0.00001
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D 0 0.00001 0.00004 0.00001 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00002 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00028
37 5PX 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00050
39 5PZ 0.00023 0.00000 0.00000 0.00069
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00001
46 2S 0.00000 0.00000 -0.00029 0.00000 0.00004
47 3S 0.00000 0.00000 -0.00026 0.00000 0.00001
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 0.00000 0.00001 0.00000 0.00000
50 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00002 0.00000 0.00000
53 5PZ -0.00001 0.00000 0.00000 -0.00005 0.00000
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 6D+1 0.00000
42 6D-1 0.00000 0.00004
43 6D+2 0.00000 0.00000 0.00001
44 6D-2 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07239
46 2S 0.00000 0.00000 0.00002 0.00000 0.07898
47 3S 0.00000 0.00000 0.00000 0.00000 0.01642
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 2S 0.17644
47 3S 0.05715 0.03227
48 4PX 0.00000 0.00000 0.00000
49 4PY 0.00000 0.00000 0.00000 0.00035
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00028
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00024 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00023
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00000
52 5PY 0.00000 0.00050
53 5PZ 0.00000 0.00000 0.00069
54 6D 0 0.00000 0.00000 0.00000 0.00001
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58
56 6D-1 0.00004
57 6D+2 0.00000 0.00001
58 6D-2 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.96546 0.98273 0.98273 0.00000
2 2S 0.95964 0.47982 0.47982 0.00000
3 3S 0.19722 0.09861 0.09861 0.00000
4 4S 0.57116 0.28558 0.28558 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000
6 5PY 0.28041 0.14020 0.14020 0.00000
7 5PZ 0.35750 0.17875 0.17875 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000
9 6PY 0.52316 0.26158 0.26158 0.00000
10 6PZ 0.67239 0.33620 0.33620 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000
12 7PY 0.19214 0.09607 0.09607 0.00000
13 7PZ 0.45193 0.22597 0.22597 0.00000
14 8D 0 0.00089 0.00045 0.00045 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00862 0.00431 0.00431 0.00000
17 8D+2 0.00180 0.00090 0.00090 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00532 0.00266 0.00266 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.02277 0.01139 0.01139 0.00000
22 9D+2 0.00559 0.00279 0.00279 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00026 0.00013 0.00013 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00010 0.00005 0.00005 0.00000
27 10F+2 0.00069 0.00035 0.00035 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.00017 -0.00008 -0.00008 0.00000
31 2 H 1S 0.25980 0.12990 0.12990 0.00000
32 2S 0.49819 0.24909 0.24909 0.00000
33 3S 0.10527 0.05264 0.05264 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00460 0.00230 0.00230 0.00000
36 4PZ 0.00391 0.00196 0.00196 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00507 0.00253 0.00253 0.00000
39 5PZ 0.01296 0.00648 0.00648 0.00000
40 6D 0 0.00057 0.00028 0.00028 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00086 0.00043 0.00043 0.00000
43 6D+2 0.00031 0.00016 0.00016 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.25980 0.12990 0.12990 0.00000
46 2S 0.49819 0.24909 0.24909 0.00000
47 3S 0.10527 0.05264 0.05264 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00460 0.00230 0.00230 0.00000
50 4PZ 0.00391 0.00196 0.00196 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00507 0.00253 0.00253 0.00000
53 5PZ 0.01296 0.00648 0.00648 0.00000
54 6D 0 0.00057 0.00028 0.00028 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00086 0.00043 0.00043 0.00000
57 6D+2 0.00031 0.00016 0.00016 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2 3
1 C 5.508165 0.354376 0.354376
2 H 0.354376 0.589025 -0.051859
3 H 0.354376 -0.051859 0.589025
Atomic-Atomic Spin Densities.
1 2 3
1 C 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.216917 0.000000
2 H 0.108459 0.000000
3 H 0.108459 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 25.1370
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.9205 Tot= 1.9205
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.3299 YY= -7.2395 ZZ= -9.4788
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.3529 YY= 0.4432 ZZ= -1.7961
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5313 XYY= 0.0000
XXY= 0.0000 XXZ= -0.6459 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.4776 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -5.7629 YYYY= -14.7995 ZZZZ= -17.5181 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.6603 XXZZ= -3.8761 YYZZ= -4.9732
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.989546625603D+00 E-N=-1.023196262235D+02 KE= 3.883316003384D+01
Symmetry A1 KE= 3.688793713479D+01
Symmetry A2 KE= 7.304223528531D-35
Symmetry B1 KE= 7.249799828512D-33
Symmetry B2 KE= 1.945222899054D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -11.293510 16.035505
2 (A1)--O -0.889869 1.253927
3 (B2)--O -0.556394 0.972611
4 (A1)--O -0.398285 1.154536
5 (B1)--V 0.048790 0.731941
6 (A1)--V 0.149207 0.418723
7 (B2)--V 0.217090 0.481913
8 (B2)--V 0.371775 0.554201
9 (A1)--V 0.442501 0.781829
10 (B1)--V 0.499016 1.274673
11 (A1)--V 0.556476 1.059013
12 (A1)--V 0.615510 1.480867
13 (B2)--V 0.625440 1.457335
14 (A1)--V 0.726466 1.065078
15 (A2)--V 0.748496 1.010056
16 (B1)--V 0.789235 1.061178
17 (A1)--V 1.085381 1.312145
18 (B2)--V 1.115104 1.311473
19 (B2)--V 1.185309 1.470904
20 (A2)--V 1.213665 1.366271
21 (B1)--V 1.236860 1.453571
22 (A1)--V 1.376746 1.604273
23 (B2)--V 1.519735 2.217044
24 (A1)--V 1.691458 3.005532
25 (B1)--V 2.353558 5.149301
26 (A1)--V 2.382590 3.482446
27 (B2)--V 2.439464 3.380676
28 (A1)--V 2.531181 5.241468
29 (B1)--V 2.773863 3.183764
30 (A1)--V 2.833580 3.442899
31 (B2)--V 2.904857 4.714131
32 (A2)--V 2.924596 3.696421
33 (B1)--V 2.986039 3.727005
34 (B2)--V 3.078907 3.817108
35 (A1)--V 3.207196 4.127629
36 (B2)--V 3.246367 4.272608
37 (A1)--V 3.295326 4.301803
38 (B1)--V 3.362298 4.215535
39 (A2)--V 3.407523 4.179990
40 (A2)--V 3.609694 3.897844
41 (A1)--V 3.635795 4.473103
42 (B2)--V 3.679237 4.462742
43 (A1)--V 3.809753 4.323042
44 (B2)--V 3.831999 4.381446
45 (B1)--V 4.098876 4.536841
46 (A2)--V 4.148599 4.644321
47 (B1)--V 4.153467 4.586785
48 (A1)--V 4.183561 4.625987
49 (B2)--V 4.376707 4.856291
50 (A1)--V 4.788513 7.333196
51 (B2)--V 4.890553 5.400576
52 (B1)--V 4.987513 5.526876
53 (A2)--V 5.088487 5.688071
54 (A1)--V 5.164779 6.469148
55 (B2)--V 5.269492 6.164484
56 (A1)--V 5.438710 6.210508
57 (B2)--V 6.157860 7.226426
58 (A1)--V 10.417944 23.492612
Total kinetic energy from orbitals= 3.883316003384D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
3 H(1) 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
3 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
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) 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
3 H(1) 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 Tue Mar 26 17:02:17 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H2\LOOS\26-Mar-2019\0\\
#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\H,1,1.11792921\H,1,1.
11792921,2,99.85526193\\Version=ES64L-G09RevD.01\State=1-A1\HF=-38.891
7443\MP2=-39.0307541\MP3=-39.0507981\PUHF=-38.8917443\PMP2-0=-39.03075
41\MP4SDQ=-39.0541508\CCSD=-39.0564312\CCSD(T)=-39.0612746\RMSD=9.862e
-09\PG=C02V [C2(C1),SGV(H2)]\\@
10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY
MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR
WISDOM, IN THE GRAVE, WHITHER THOU GOEST.
11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO
THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO
THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET
FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL.
12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES
THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE
CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL
TIME, WHEN IT FALLETH SUDDENLY UPON THEM.
ECCLESIASTES 9
Job cpu time: 0 days 0 hours 0 minutes 42.4 seconds.
File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 17:02:17 2019.
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