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srDFT_G2/G09/Large_core/Molecules/avdz/CH2_1A1.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

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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/42958/Gau-99646.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 99647.
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
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=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 Thu Apr 4 18:16:04 2019, MaxMem= 13421772800 cpu: 2.0
(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 Thu Apr 4 18:16:04 2019, MaxMem= 13421772800 cpu: 1.2
(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 Thu Apr 4 18:16:04 2019, MaxMem= 13421772800 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 2 primitive shells out of 39 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.339995817360
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.339995817360
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.339995817360
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.339995817360
0.4690000000D-01 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.339995817360
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.339995817360
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.339995817360
0.4041000000D-01 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.339995817360
0.5500000000D+00 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.339995817360
0.1510000000D+00 0.1000000000D+01
Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.616613727611 -1.019987452081
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.616613727611 -1.019987452081
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.616613727611 -1.019987452081
0.2974000000D-01 0.1000000000D+01
Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.616613727611 -1.019987452081
0.7270000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.616613727611 -1.019987452081
0.1410000000D+00 0.1000000000D+01
Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 -1.616613727611 -1.019987452081
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 -1.616613727611 -1.019987452081
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.616613727611 -1.019987452081
0.2974000000D-01 0.1000000000D+01
Atom H3 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.616613727611 -1.019987452081
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 -1.616613727611 -1.019987452081
0.1410000000D+00 0.1000000000D+01
There are 20 symmetry adapted cartesian basis functions of A1 symmetry.
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
There are 12 symmetry adapted cartesian basis functions of B2 symmetry.
There are 18 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 12 symmetry adapted basis functions of B2 symmetry.
41 basis functions, 65 primitive gaussians, 43 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 Thu Apr 4 18:16:05 2019, MaxMem= 13421772800 cpu: 1.0
(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= 41 RedAO= T EigKep= 9.72D-04 NBF= 18 4 7 12
NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12
Leave Link 302 at Thu Apr 4 18:16:05 2019, MaxMem= 13421772800 cpu: 3.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 18:16:05 2019, MaxMem= 13421772800 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -38.9108516532575
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1)
Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1)
(A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2)
(B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2)
(A1) (B1) (B2) (A2) (A1) (A1) (B2)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Thu Apr 4 18:16:05 2019, MaxMem= 13421772800 cpu: 3.5
(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=1236311.
IVT= 25563 IEndB= 25563 NGot= 13421772800 MDV= 13421546991
LenX= 13421546991 LenY= 13421544701
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= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -38.8637982660035
DIIS: error= 2.11D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -38.8637982660035 IErMin= 1 ErrMin= 2.11D-02
ErrMax= 2.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-02 BMatP= 2.47D-02
IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.426 Goal= None Shift= 0.000
GapD= 0.426 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=7.63D-03 MaxDP=6.83D-02 OVMax= 6.39D-02
Cycle 2 Pass 1 IDiag 1:
E= -38.8827716897564 Delta-E= -0.018973423753 Rises=F Damp=F
DIIS: error= 5.27D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -38.8827716897564 IErMin= 2 ErrMin= 5.27D-03
ErrMax= 5.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 2.47D-02
IDIUse=3 WtCom= 9.47D-01 WtEn= 5.27D-02
Coeff-Com: 0.829D-01 0.917D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.785D-01 0.922D+00
Gap= 0.432 Goal= None Shift= 0.000
RMSDP=9.08D-04 MaxDP=1.63D-02 DE=-1.90D-02 OVMax= 1.62D-02
Cycle 3 Pass 1 IDiag 1:
E= -38.8839307623284 Delta-E= -0.001159072572 Rises=F Damp=F
DIIS: error= 9.93D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -38.8839307623284 IErMin= 3 ErrMin= 9.93D-04
ErrMax= 9.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 1.20D-03
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.93D-03
Coeff-Com: -0.214D-01 0.698D-01 0.952D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.212D-01 0.691D-01 0.952D+00
Gap= 0.425 Goal= None Shift= 0.000
RMSDP=2.02D-04 MaxDP=3.05D-03 DE=-1.16D-03 OVMax= 3.17D-03
Cycle 4 Pass 1 IDiag 1:
E= -38.8839824907438 Delta-E= -0.000051728415 Rises=F Damp=F
DIIS: error= 2.66D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -38.8839824907438 IErMin= 4 ErrMin= 2.66D-04
ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 3.31D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03
Coeff-Com: 0.641D-02-0.379D-01-0.345D+00 0.138D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.639D-02-0.378D-01-0.344D+00 0.138D+01
Gap= 0.425 Goal= None Shift= 0.000
RMSDP=1.12D-04 MaxDP=1.86D-03 DE=-5.17D-05 OVMax= 1.39D-03
Cycle 5 Pass 1 IDiag 1:
E= -38.8839861845893 Delta-E= -0.000003693845 Rises=F Damp=F
DIIS: error= 4.98D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -38.8839861845893 IErMin= 5 ErrMin= 4.98D-05
ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 1.14D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.177D-02 0.116D-01 0.101D+00-0.521D+00 0.141D+01
Coeff: -0.177D-02 0.116D-01 0.101D+00-0.521D+00 0.141D+01
Gap= 0.425 Goal= None Shift= 0.000
RMSDP=2.14D-05 MaxDP=4.26D-04 DE=-3.69D-06 OVMax= 3.77D-04
Cycle 6 Pass 1 IDiag 1:
E= -38.8839863348668 Delta-E= -0.000000150278 Rises=F Damp=F
DIIS: error= 3.93D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -38.8839863348668 IErMin= 6 ErrMin= 3.93D-06
ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-10 BMatP= 3.30D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.300D-03-0.204D-02-0.177D-01 0.960D-01-0.334D+00 0.126D+01
Coeff: 0.300D-03-0.204D-02-0.177D-01 0.960D-01-0.334D+00 0.126D+01
Gap= 0.425 Goal= None Shift= 0.000
RMSDP=1.65D-06 MaxDP=1.55D-05 DE=-1.50D-07 OVMax= 4.77D-05
Cycle 7 Pass 1 IDiag 1:
E= -38.8839863368821 Delta-E= -0.000000002015 Rises=F Damp=F
DIIS: error= 9.89D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -38.8839863368821 IErMin= 7 ErrMin= 9.89D-07
ErrMax= 9.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 3.92D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.623D-04 0.423D-03 0.368D-02-0.206D-01 0.814D-01-0.416D+00
Coeff-Com: 0.135D+01
Coeff: -0.623D-04 0.423D-03 0.368D-02-0.206D-01 0.814D-01-0.416D+00
Coeff: 0.135D+01
Gap= 0.425 Goal= None Shift= 0.000
RMSDP=2.28D-07 MaxDP=2.19D-06 DE=-2.02D-09 OVMax= 8.32D-06
Cycle 8 Pass 1 IDiag 1:
E= -38.8839863369532 Delta-E= -0.000000000071 Rises=F Damp=F
DIIS: error= 2.20D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -38.8839863369532 IErMin= 8 ErrMin= 2.20D-07
ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-13 BMatP= 1.44D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.112D-05-0.644D-05-0.587D-04 0.468D-03-0.563D-02 0.613D-01
Coeff-Com: -0.420D+00 0.136D+01
Coeff: 0.112D-05-0.644D-05-0.587D-04 0.468D-03-0.563D-02 0.613D-01
Coeff: -0.420D+00 0.136D+01
Gap= 0.425 Goal= None Shift= 0.000
RMSDP=1.05D-07 MaxDP=1.80D-06 DE=-7.12D-11 OVMax= 1.84D-06
Cycle 9 Pass 1 IDiag 1:
E= -38.8839863369564 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 3.38D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -38.8839863369564 IErMin= 9 ErrMin= 3.38D-08
ErrMax= 3.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-14 BMatP= 7.11D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.152D-05-0.110D-04-0.891D-04 0.452D-03-0.359D-03-0.914D-02
Coeff-Com: 0.109D+00-0.471D+00 0.137D+01
Coeff: 0.152D-05-0.110D-04-0.891D-04 0.452D-03-0.359D-03-0.914D-02
Coeff: 0.109D+00-0.471D+00 0.137D+01
Gap= 0.425 Goal= None Shift= 0.000
RMSDP=1.66D-08 MaxDP=1.49D-07 DE=-3.15D-12 OVMax= 1.95D-07
Cycle 10 Pass 1 IDiag 1:
E= -38.8839863369565 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.38D-09 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -38.8839863369565 IErMin=10 ErrMin= 5.38D-09
ErrMax= 5.38D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-16 BMatP= 1.67D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.486D-06 0.345D-05 0.288D-04-0.148D-03 0.183D-03 0.204D-02
Coeff-Com: -0.292D-01 0.136D+00-0.502D+00 0.139D+01
Coeff: -0.486D-06 0.345D-05 0.288D-04-0.148D-03 0.183D-03 0.204D-02
Coeff: -0.292D-01 0.136D+00-0.502D+00 0.139D+01
Gap= 0.425 Goal= None Shift= 0.000
RMSDP=1.80D-09 MaxDP=1.86D-08 DE=-1.28D-13 OVMax= 3.38D-08
SCF Done: E(ROHF) = -38.8839863370 A.U. after 10 cycles
NFock= 10 Conv=0.18D-08 -V/T= 2.0026
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 3.878493632416D+01 PE=-1.022250634712D+02 EE= 1.856659418444D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 18:16:05 2019, MaxMem= 13421772800 cpu: 8.7
(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= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.37D-04
Largest core mixing into a valence orbital is 4.08D-05
Largest valence mixing into a core orbital is 1.37D-04
Largest core mixing into a valence orbital is 4.08D-05
Range of M.O.s used for correlation: 2 41
NBasis= 41 NAE= 4 NBE= 4 NFC= 1 NFV= 0
NROrb= 40 NOA= 3 NOB= 3 NVA= 37 NVB= 37
**** Warning!!: The largest alpha MO coefficient is 0.11979737D+02
**** Warning!!: The largest beta MO coefficient is 0.11979737D+02
Singles contribution to E2= -0.1268972855D-16
Leave Link 801 at Thu Apr 4 18:16:06 2019, MaxMem= 13421772800 cpu: 3.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 3 LenV= 13421573432
LASXX= 23836 LTotXX= 23836 LenRXX= 50275
LTotAB= 26439 MaxLAS= 82920 LenRXY= 0
NonZer= 74111 LenScr= 720896 LnRSAI= 82920
LnScr1= 720896 LExtra= 0 Total= 1574987
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
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= 13421573432
LASXX= 23836 LTotXX= 23836 LenRXX= 46180
LTotAB= 22344 MaxLAS= 82920 LenRXY= 0
NonZer= 70016 LenScr= 720896 LnRSAI= 82920
LnScr1= 720896 LExtra= 0 Total= 1570892
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
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 = 0.3460041977D-02 E2= -0.8806738755D-02
alpha-beta T2 = 0.3796920442D-01 E2= -0.9828597240D-01
beta-beta T2 = 0.3460041977D-02 E2= -0.8806738755D-02
ANorm= 0.1022198263D+01
E2 = -0.1158994499D+00 EUMP2 = -0.38999885786862D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.38883986337D+02 E(PMP2)= -0.38999885787D+02
Leave Link 804 at Thu Apr 4 18:16:06 2019, MaxMem= 13421772800 cpu: 3.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
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=1195296.
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= 861 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)= 0.23505865D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.8846582D-02 conv= 1.00D-05.
RLE energy= -0.1136271033
E3= -0.21188075D-01 EROMP3= -0.39021073862D+02
E4(SDQ)= -0.41614476D-02 ROMP4(SDQ)= -0.39025235310D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.11358166 E(Corr)= -38.997567997
NORM(A)= 0.10211943D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.6789317D-01 conv= 1.00D-05.
RLE energy= -0.1166783479
DE(Corr)= -0.13438585 E(CORR)= -39.018372185 Delta=-2.08D-02
NORM(A)= 0.10224886D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.5215202D-01 conv= 1.00D-05.
RLE energy= -0.1217383804
DE(Corr)= -0.13517803 E(CORR)= -39.019164368 Delta=-7.92D-04
NORM(A)= 0.10251570D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.2408452D-01 conv= 1.00D-05.
RLE energy= -0.1512513583
DE(Corr)= -0.13676357 E(CORR)= -39.020749908 Delta=-1.59D-03
NORM(A)= 0.10489757D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 4.5386939D-02 conv= 1.00D-05.
RLE energy= -0.1413615496
DE(Corr)= -0.14598360 E(CORR)= -39.029969940 Delta=-9.22D-03
NORM(A)= 0.10403080D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.4835823D-02 conv= 1.00D-05.
RLE energy= -0.1439217504
DE(Corr)= -0.14302005 E(CORR)= -39.027006385 Delta= 2.96D-03
NORM(A)= 0.10434933D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 2.3927298D-03 conv= 1.00D-05.
RLE energy= -0.1439182487
DE(Corr)= -0.14390862 E(CORR)= -39.027894954 Delta=-8.89D-04
NORM(A)= 0.10435260D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 8.1080207D-04 conv= 1.00D-05.
RLE energy= -0.1438814218
DE(Corr)= -0.14390183 E(CORR)= -39.027888165 Delta= 6.79D-06
NORM(A)= 0.10434630D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 2.7269079D-04 conv= 1.00D-05.
RLE energy= -0.1438861526
DE(Corr)= -0.14388294 E(CORR)= -39.027869278 Delta= 1.89D-05
NORM(A)= 0.10434790D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.1037023D-04 conv= 1.00D-05.
RLE energy= -0.1438870132
DE(Corr)= -0.14388616 E(CORR)= -39.027872494 Delta=-3.22D-06
NORM(A)= 0.10434826D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 2.8614311D-05 conv= 1.00D-05.
RLE energy= -0.1438871268
DE(Corr)= -0.14388689 E(CORR)= -39.027873232 Delta=-7.38D-07
NORM(A)= 0.10434835D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 9.8720354D-06 conv= 1.00D-05.
RLE energy= -0.1438870624
DE(Corr)= -0.14388709 E(CORR)= -39.027873424 Delta=-1.92D-07
NORM(A)= 0.10434834D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 4.6672884D-06 conv= 1.00D-05.
RLE energy= -0.1438870063
DE(Corr)= -0.14388703 E(CORR)= -39.027873365 Delta= 5.86D-08
NORM(A)= 0.10434834D+01
CI/CC converged in 13 iterations to DelEn= 5.86D-08 Conv= 1.00D-07 ErrA1= 4.67D-06 Conv= 1.00D-05
Largest amplitude= 9.13D-02
Time for triples= 561.57 seconds.
T4(CCSD)= -0.35932655D-02
T5(CCSD)= 0.50672680D-04
CCSD(T)= -0.39031415958D+02
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 18:16:36 2019, MaxMem= 13421772800 cpu: 694.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1)
Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1)
(A2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1)
(B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2)
(A1) (B1) (A2) (B2) (A1) (A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -11.30474 -0.89242 -0.55730 -0.39900
Alpha virt. eigenvalues -- 0.02567 0.03538 0.06032 0.11871 0.15104
Alpha virt. eigenvalues -- 0.15169 0.17861 0.28777 0.30202 0.34294
Alpha virt. eigenvalues -- 0.36543 0.38751 0.45143 0.50775 0.54834
Alpha virt. eigenvalues -- 0.57303 0.57344 0.60870 0.61197 0.65114
Alpha virt. eigenvalues -- 0.91907 0.91934 0.93961 0.98679 1.33201
Alpha virt. eigenvalues -- 1.51685 1.57330 1.57990 1.68470 1.96581
Alpha virt. eigenvalues -- 2.06353 2.13065 2.16473 2.16721 2.38569
Alpha virt. eigenvalues -- 2.68285 2.78239
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--V
Eigenvalues -- -11.30474 -0.89242 -0.55730 -0.39900 0.02567
1 1 C 1S 0.99777 -0.18125 0.00000 -0.09196 0.00000
2 2S 0.01847 0.39306 0.00000 0.21639 0.00000
3 3S -0.02257 0.28685 0.00000 0.41424 0.00000
4 4S -0.00629 -0.02120 0.00000 0.09602 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.34980
6 5PY 0.00000 0.00000 0.44055 0.00000 0.00000
7 5PZ -0.00299 -0.12628 0.00000 0.49597 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.33983
9 6PY 0.00000 0.00000 0.16249 0.00000 0.00000
10 6PZ 0.00707 -0.00387 0.00000 0.32689 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.58116
12 7PY 0.00000 0.00000 -0.01521 0.00000 0.00000
13 7PZ 0.00126 0.00372 0.00000 0.04262 0.00000
14 8D 0 0.00056 0.00719 0.00000 -0.02433 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01026
16 8D-1 0.00000 0.00000 -0.04530 0.00000 0.00000
17 8D+2 -0.00107 -0.00711 0.00000 0.00817 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00032 -0.00439 0.00000 -0.02680 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.05685
21 9D-1 0.00000 0.00000 0.00013 0.00000 0.00000
22 9D+2 0.00139 -0.00096 0.00000 0.00010 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00001 0.24465 0.31972 -0.15623 0.00000
25 2S 0.01110 0.05304 0.19413 -0.10363 0.00000
26 3S 0.00118 0.00819 0.03271 -0.01336 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01653
28 4PY 0.00071 -0.02505 -0.00835 0.01104 0.00000
29 4PZ -0.00054 0.01611 0.01724 0.00619 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00778
31 5PY -0.00271 -0.01049 -0.02156 0.00756 0.00000
32 5PZ 0.00226 -0.00227 0.01462 -0.00251 0.00000
33 3 H 1S 0.00001 0.24465 -0.31972 -0.15623 0.00000
34 2S 0.01110 0.05304 -0.19413 -0.10363 0.00000
35 3S 0.00118 0.00819 -0.03271 -0.01336 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.01653
37 4PY -0.00071 0.02505 -0.00835 -0.01104 0.00000
38 4PZ -0.00054 0.01611 -0.01724 0.00619 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 -0.00778
40 5PY 0.00271 0.01049 -0.02156 -0.00756 0.00000
41 5PZ 0.00226 -0.00227 -0.01462 -0.00251 0.00000
6 7 8 9 10
(A1)--V (B2)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 0.03538 0.06032 0.11871 0.15104 0.15169
1 1 C 1S -0.03233 0.00000 -0.01938 0.00000 0.00000
2 2S 0.04395 0.00000 -0.01896 0.00000 0.00000
3 3S 0.73427 0.00000 0.64532 0.00000 0.00000
4 4S 2.69986 0.00000 2.22924 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.34087
6 5PY 0.00000 -0.08036 0.00000 0.06787 0.00000
7 5PZ -0.04139 0.00000 0.14782 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.44257
9 6PY 0.00000 -0.13136 0.00000 -1.40853 0.00000
10 6PZ -0.35893 0.00000 -0.16180 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 1.13748
12 7PY 0.00000 -1.29717 0.00000 -3.58033 0.00000
13 7PZ -0.49635 0.00000 -1.72574 0.00000 0.00000
14 8D 0 0.00160 0.00000 -0.02327 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.03173
16 8D-1 0.00000 -0.00318 0.00000 -0.02995 0.00000
17 8D+2 0.00328 0.00000 0.00438 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.01490 0.00000 0.18907 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.13046
21 9D-1 0.00000 0.03994 0.00000 0.51397 0.00000
22 9D+2 -0.07968 0.00000 -0.04443 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00131 -0.02116 -0.03318 0.09706 0.00000
25 2S -0.67774 0.16786 -0.90970 2.99102 0.00000
26 3S -1.52446 3.93733 -0.77929 4.28162 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00164
28 4PY -0.00416 0.00745 0.01187 -0.00613 0.00000
29 4PZ 0.00435 -0.00962 -0.01030 0.00250 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.25942
31 5PY 0.13818 -0.07019 0.16373 -0.53315 0.00000
32 5PZ -0.12421 0.06837 0.07697 0.46520 0.00000
33 3 H 1S 0.00131 0.02116 -0.03318 -0.09706 0.00000
34 2S -0.67774 -0.16786 -0.90970 -2.99102 0.00000
35 3S -1.52446 -3.93733 -0.77929 -4.28162 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00164
37 4PY 0.00416 0.00745 -0.01187 -0.00613 0.00000
38 4PZ 0.00435 0.00962 -0.01030 -0.00250 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 -0.25942
40 5PY -0.13818 -0.07019 -0.16373 -0.53315 0.00000
41 5PZ -0.12421 -0.06837 0.07697 -0.46520 0.00000
11 12 13 14 15
(A1)--V (B2)--V (A1)--V (A1)--V (A2)--V
Eigenvalues -- 0.17861 0.28777 0.30202 0.34294 0.36543
1 1 C 1S 0.05115 0.00000 -0.05160 -0.01331 0.00000
2 2S -0.25212 0.00000 0.06589 0.00898 0.00000
3 3S 1.75398 0.00000 0.57592 -0.02294 0.00000
4 4S 6.71625 0.00000 2.25697 1.97710 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.33999 0.00000 0.00000 0.00000
7 5PZ 0.05694 0.00000 -0.18024 -0.18922 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.86928 0.00000 0.00000 0.00000
10 6PZ -1.11271 0.00000 -0.33009 -1.30571 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -0.68786 0.00000 0.00000 0.00000
13 7PZ -0.98724 0.00000 -0.46786 -0.84776 0.00000
14 8D 0 0.01431 0.00000 0.03487 -0.02225 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.01171 0.00000 0.00000 0.00000
17 8D+2 0.00031 0.00000 0.01910 -0.03514 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.02497
19 9D 0 -0.05173 0.00000 -0.21595 0.37959 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.08911 0.00000 0.00000 0.00000
22 9D+2 -0.25903 0.00000 -0.07503 0.30903 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.04092
24 2 H 1S -0.02186 -0.10066 -0.09095 -0.02087 0.00000
25 2S -2.36620 -1.16800 -1.51663 -0.93956 0.00000
26 3S -2.01507 1.84991 -0.33352 -0.40201 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.02096
28 4PY 0.02404 0.01284 0.01468 0.01504 0.00000
29 4PZ -0.00988 -0.00893 -0.00815 -0.01495 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 1.01819
31 5PY 0.48836 -0.21353 -0.54131 0.48152 0.00000
32 5PZ -0.56544 0.33000 -0.23040 0.99945 0.00000
33 3 H 1S -0.02186 0.10066 -0.09095 -0.02087 0.00000
34 2S -2.36620 1.16800 -1.51663 -0.93956 0.00000
35 3S -2.01507 -1.84991 -0.33352 -0.40201 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.02096
37 4PY -0.02404 0.01284 -0.01468 -0.01504 0.00000
38 4PZ -0.00988 0.00893 -0.00815 -0.01495 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 -1.01819
40 5PY -0.48836 -0.21353 0.54131 -0.48152 0.00000
41 5PZ -0.56544 -0.33000 -0.23040 0.99945 0.00000
16 17 18 19 20
(B1)--V (B2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 0.38751 0.45143 0.50775 0.54834 0.57303
1 1 C 1S 0.00000 0.00000 -0.07909 0.00000 -0.12369
2 2S 0.00000 0.00000 -0.09360 0.00000 -0.06837
3 3S 0.00000 0.00000 4.96259 0.00000 8.87418
4 4S 0.00000 0.00000 5.82215 0.00000 3.14698
5 5PX 0.15543 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.02645 0.00000 0.07721 0.00000
7 5PZ 0.00000 0.00000 -0.17065 0.00000 -0.01622
8 6PX 1.18877 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -4.95213 0.00000 -2.29713 0.00000
10 6PZ 0.00000 0.00000 -2.10644 0.00000 -2.58859
11 7PX 0.33949 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -2.36994 0.00000 -0.35120 0.00000
13 7PZ 0.00000 0.00000 -1.43411 0.00000 -0.22570
14 8D 0 0.00000 0.00000 -0.01089 0.00000 0.01195
15 8D+1 0.00374 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.05817 0.00000 -0.00411 0.00000
17 8D+2 0.00000 0.00000 0.01331 0.00000 -0.03245
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.68283 0.00000 -0.14228
20 9D+1 0.07516 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 1.57324 0.00000 1.39122 0.00000
22 9D+2 0.00000 0.00000 -1.04903 0.00000 0.35888
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 -0.10724 0.05242 -0.08273 -0.07272
25 2S 0.00000 8.27074 -4.74045 6.13284 -4.92836
26 3S 0.00000 1.87957 -1.26642 0.17062 -0.72765
27 4PX 0.02028 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 -0.01111 0.00299 0.02712 0.00411
29 4PZ 0.00000 0.01954 0.00135 0.03559 0.00411
30 5PX -1.02989 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 -1.46331 0.88090 -2.70720 2.07421
32 5PZ 0.00000 2.02199 -0.56145 -0.07712 -1.79713
33 3 H 1S 0.00000 0.10724 0.05242 0.08273 -0.07272
34 2S 0.00000 -8.27074 -4.74045 -6.13284 -4.92836
35 3S 0.00000 -1.87957 -1.26642 -0.17062 -0.72765
36 4PX 0.02028 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00000 -0.01111 -0.00299 0.02712 -0.00411
38 4PZ 0.00000 -0.01954 0.00135 -0.03559 0.00411
39 5PX -1.02989 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 -1.46331 -0.88090 -2.70720 -2.07421
41 5PZ 0.00000 -2.02199 -0.56145 0.07712 -1.79713
21 22 23 24 25
(B1)--V (B2)--V (A2)--V (A1)--V (B2)--V
Eigenvalues -- 0.57344 0.60870 0.61197 0.65114 0.91907
1 1 C 1S 0.00000 0.00000 0.00000 -0.04857 0.00000
2 2S 0.00000 0.00000 0.00000 0.06666 0.00000
3 3S 0.00000 0.00000 0.00000 2.56633 0.00000
4 4S 0.00000 0.00000 0.00000 2.18184 0.00000
5 5PX -0.25260 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.17666 0.00000 0.00000 0.83235
7 5PZ 0.00000 0.00000 0.00000 0.15729 0.00000
8 6PX -1.45473 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -6.01471 0.00000 0.00000 -3.29080
10 6PZ 0.00000 0.00000 0.00000 0.15067 0.00000
11 7PX -0.60870 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -0.55594 0.00000 0.00000 0.40999
13 7PZ 0.00000 0.00000 0.00000 0.10528 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.03533 0.00000
15 8D+1 -0.04580 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.03091 0.00000 0.00000 0.32595
17 8D+2 0.00000 0.00000 0.00000 0.02627 0.00000
18 8D-2 0.00000 0.00000 -0.06145 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 -2.04168 0.00000
20 9D+1 1.65803 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.17073 0.00000 0.00000 -0.16039
22 9D+2 0.00000 0.00000 0.00000 -1.45712 0.00000
23 9D-2 0.00000 0.00000 1.98449 0.00000 0.00000
24 2 H 1S 0.00000 0.11481 0.00000 -0.00100 -0.41262
25 2S 0.00000 10.27877 0.00000 -2.17472 4.24791
26 3S 0.00000 0.73089 0.00000 -0.41573 -0.96583
27 4PX -0.02206 0.00000 0.01774 0.00000 0.00000
28 4PY 0.00000 0.00902 0.00000 0.00903 -0.14868
29 4PZ 0.00000 0.00089 0.00000 0.01769 0.20134
30 5PX 1.48433 0.00000 -1.64322 0.00000 0.00000
31 5PY 0.00000 -4.02332 0.00000 -0.60630 -1.03916
32 5PZ 0.00000 2.79866 0.00000 -1.68470 0.86640
33 3 H 1S 0.00000 -0.11481 0.00000 -0.00100 0.41262
34 2S 0.00000 -10.27877 0.00000 -2.17472 -4.24791
35 3S 0.00000 -0.73089 0.00000 -0.41573 0.96583
36 4PX -0.02206 0.00000 -0.01774 0.00000 0.00000
37 4PY 0.00000 0.00902 0.00000 -0.00903 -0.14868
38 4PZ 0.00000 -0.00089 0.00000 0.01769 -0.20134
39 5PX 1.48433 0.00000 1.64322 0.00000 0.00000
40 5PY 0.00000 -4.02332 0.00000 0.60630 -1.03916
41 5PZ 0.00000 -2.79866 0.00000 -1.68470 -0.86640
26 27 28 29 30
(B1)--V (A1)--V (A1)--V (B2)--V (A2)--V
Eigenvalues -- 0.91934 0.93961 0.98679 1.33201 1.51685
1 1 C 1S 0.00000 -0.00495 0.05010 0.00000 0.00000
2 2S 0.00000 -0.21624 -0.70920 0.00000 0.00000
3 3S 0.00000 1.99539 1.73992 0.00000 0.00000
4 4S 0.00000 2.75985 -0.91512 0.00000 0.00000
5 5PX -1.09891 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.60696 0.00000
7 5PZ 0.00000 0.89217 -0.47063 0.00000 0.00000
8 6PX 2.41684 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -8.08879 0.00000
10 6PZ 0.00000 -2.56755 1.74522 0.00000 0.00000
11 7PX -0.15158 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -1.36275 0.00000
13 7PZ 0.00000 -0.59465 0.04233 0.00000 0.00000
14 8D 0 0.00000 0.05270 -0.00508 0.00000 0.00000
15 8D+1 -0.00061 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.40698 0.00000
17 8D+2 0.00000 -0.21342 -0.19614 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.77281
19 9D 0 0.00000 0.79226 -0.94348 0.00000 0.00000
20 9D+1 -0.78694 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 2.71490 0.00000
22 9D+2 0.00000 0.24892 0.14607 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.62306
24 2 H 1S 0.00000 0.40618 0.75951 0.92111 0.00000
25 2S 0.00000 -2.47575 -0.58413 10.07313 0.00000
26 3S 0.00000 -0.47928 0.26347 0.89613 0.00000
27 4PX -0.06671 0.00000 0.00000 0.00000 0.43830
28 4PY 0.00000 0.20401 0.11087 -0.09948 0.00000
29 4PZ 0.00000 -0.09031 -0.03354 -0.03551 0.00000
30 5PX -0.95266 0.00000 0.00000 0.00000 -0.00937
31 5PY 0.00000 0.52697 -0.19602 -2.06111 0.00000
32 5PZ 0.00000 0.42728 -0.92079 1.99338 0.00000
33 3 H 1S 0.00000 0.40618 0.75951 -0.92111 0.00000
34 2S 0.00000 -2.47575 -0.58413 -10.07313 0.00000
35 3S 0.00000 -0.47928 0.26347 -0.89613 0.00000
36 4PX -0.06671 0.00000 0.00000 0.00000 -0.43830
37 4PY 0.00000 -0.20401 -0.11087 -0.09948 0.00000
38 4PZ 0.00000 -0.09031 -0.03354 0.03551 0.00000
39 5PX -0.95266 0.00000 0.00000 0.00000 0.00937
40 5PY 0.00000 -0.52697 0.19602 -2.06111 0.00000
41 5PZ 0.00000 0.42728 -0.92079 -1.99338 0.00000
31 32 33 34 35
(A1)--V (B1)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 1.57330 1.57990 1.68470 1.96581 2.06353
1 1 C 1S -0.04476 0.00000 -0.11846 0.00000 -0.18145
2 2S -0.72764 0.00000 -1.64377 0.00000 -2.25508
3 3S 4.27234 0.00000 8.92632 0.00000 11.97974
4 4S 1.18364 0.00000 3.71681 0.00000 2.91111
5 5PX 0.00000 0.10121 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.16313 0.00000
7 5PZ 0.00135 0.00000 0.09226 0.00000 0.17449
8 6PX 0.00000 0.32337 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.98841 0.00000
10 6PZ -0.34451 0.00000 -3.13850 0.00000 -4.06576
11 7PX 0.00000 -0.01743 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.07677 0.00000
13 7PZ -0.15648 0.00000 -0.82597 0.00000 -0.46030
14 8D 0 0.69611 0.00000 -0.54490 0.00000 0.00037
15 8D+1 0.00000 0.86634 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.39256 0.00000
17 8D+2 0.25192 0.00000 0.66116 0.00000 -0.83312
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -1.23274 0.00000 0.47837 0.00000 0.34153
20 9D+1 0.00000 -0.68037 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.58606 0.00000
22 9D+2 -0.78100 0.00000 -0.96548 0.00000 -0.27827
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.03014 0.00000 -0.24131 0.02892 -0.96440
25 2S -2.28126 0.00000 -5.22665 1.93027 -5.67500
26 3S -0.20798 0.00000 -0.70470 -0.19930 -0.55356
27 4PX 0.00000 -0.39947 0.00000 0.00000 0.00000
28 4PY -0.22097 0.00000 0.14252 0.44372 -0.13507
29 4PZ -0.39576 0.00000 -0.08862 0.67717 0.03165
30 5PX 0.00000 -0.09011 0.00000 0.00000 0.00000
31 5PY 0.23916 0.00000 1.10111 -0.83911 1.80783
32 5PZ -1.00561 0.00000 -0.87288 -0.21794 -1.26307
33 3 H 1S 0.03014 0.00000 -0.24131 -0.02892 -0.96440
34 2S -2.28126 0.00000 -5.22665 -1.93027 -5.67500
35 3S -0.20798 0.00000 -0.70470 0.19930 -0.55356
36 4PX 0.00000 -0.39947 0.00000 0.00000 0.00000
37 4PY 0.22097 0.00000 -0.14252 0.44372 0.13507
38 4PZ -0.39576 0.00000 -0.08862 -0.67717 0.03165
39 5PX 0.00000 -0.09011 0.00000 0.00000 0.00000
40 5PY -0.23916 0.00000 -1.10111 -0.83911 -1.80783
41 5PZ -1.00561 0.00000 -0.87288 0.21794 -1.26307
36 37 38 39 40
(B1)--V (A2)--V (B2)--V (A1)--V (A1)--V
Eigenvalues -- 2.13065 2.16473 2.16721 2.38569 2.68285
1 1 C 1S 0.00000 0.00000 0.00000 -0.06360 -0.09319
2 2S 0.00000 0.00000 0.00000 -0.75406 0.54282
3 3S 0.00000 0.00000 0.00000 4.08211 3.42588
4 4S 0.00000 0.00000 0.00000 1.42873 1.04424
5 5PX -0.25206 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.62581 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 -0.08492 -0.91707
8 6PX 0.33983 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -5.94125 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 -1.37309 -1.59846
11 7PX 0.24526 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.46257 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 -0.09692 -0.24908
14 8D 0 0.00000 0.00000 0.00000 0.98647 0.19337
15 8D+1 0.89654 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.65820 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.44029 -0.78518
18 8D-2 0.00000 1.02907 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 -0.24880 0.25385
20 9D+1 -0.45791 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 1.26080 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.45728 -0.02507
23 9D-2 0.00000 -0.65640 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 0.00000 0.87186 -0.26884 -1.07248
25 2S 0.00000 0.00000 7.47906 -2.20407 -1.79790
26 3S 0.00000 0.00000 0.36415 -0.25863 -0.14033
27 4PX 0.78950 -0.76252 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.54021 0.53498 0.92992
29 4PZ 0.00000 0.00000 -0.11538 0.67907 -0.68961
30 5PX -0.54184 0.66907 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 -2.25535 0.26566 0.32800
32 5PZ 0.00000 0.00000 1.66500 -0.75229 -0.04595
33 3 H 1S 0.00000 0.00000 -0.87186 -0.26884 -1.07248
34 2S 0.00000 0.00000 -7.47906 -2.20407 -1.79790
35 3S 0.00000 0.00000 -0.36415 -0.25863 -0.14033
36 4PX 0.78950 0.76252 0.00000 0.00000 0.00000
37 4PY 0.00000 0.00000 0.54021 -0.53498 -0.92992
38 4PZ 0.00000 0.00000 0.11538 0.67907 -0.68961
39 5PX -0.54184 -0.66907 0.00000 0.00000 0.00000
40 5PY 0.00000 0.00000 -2.25535 -0.26566 -0.32800
41 5PZ 0.00000 0.00000 -1.66500 -0.75229 -0.04595
41
(B2)--V
Eigenvalues -- 2.78239
1 1 C 1S 0.00000
2 2S 0.00000
3 3S 0.00000
4 4S 0.00000
5 5PX 0.00000
6 5PY -1.09047
7 5PZ 0.00000
8 6PX 0.00000
9 6PY -2.73304
10 6PZ 0.00000
11 7PX 0.00000
12 7PY 0.10924
13 7PZ 0.00000
14 8D 0 0.00000
15 8D+1 0.00000
16 8D-1 1.59585
17 8D+2 0.00000
18 8D-2 0.00000
19 9D 0 0.00000
20 9D+1 0.00000
21 9D-1 0.30890
22 9D+2 0.00000
23 9D-2 0.00000
24 2 H 1S 1.42240
25 2S 2.78043
26 3S -0.38211
27 4PX 0.00000
28 4PY -0.83334
29 4PZ 0.76414
30 5PX 0.00000
31 5PY -0.57109
32 5PZ 0.55819
33 3 H 1S -1.42240
34 2S -2.78043
35 3S 0.38211
36 4PX 0.00000
37 4PY -0.83334
38 4PZ -0.76414
39 5PX 0.00000
40 5PY -0.57109
41 5PZ -0.55819
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03686
2 2S -0.07271 0.20167
3 3S -0.11261 0.20197 0.25439
4 4S -0.01126 0.01233 0.03383 0.00971
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 -0.02570 0.05763 0.16930 0.05032 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 -0.02230 0.06935 0.13414 0.03142 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 -0.00333 0.01071 0.01869 0.00401 0.00000
14 8D 0 0.00149 -0.00243 -0.00803 -0.00249 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 -0.00053 -0.00105 0.00137 0.00094 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00294 -0.00753 -0.01236 -0.00248 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 0.00155 -0.00033 -0.00027 0.00002 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.02996 0.06236 0.00546 -0.02019 0.00000
25 2S 0.01100 -0.00137 -0.02796 -0.01114 0.00000
26 3S 0.00092 0.00035 -0.00321 -0.00146 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00424 -0.00745 -0.00263 0.00159 0.00000
29 4PZ -0.00403 0.00766 0.00720 0.00026 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00150 -0.00254 0.00018 0.00097 0.00000
32 5PZ 0.00290 -0.00140 -0.00174 -0.00021 0.00000
33 3 H 1S -0.02996 0.06236 0.00546 -0.02019 0.00000
34 2S 0.01100 -0.00137 -0.02796 -0.01114 0.00000
35 3S 0.00092 0.00035 -0.00321 -0.00146 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00424 0.00745 0.00263 -0.00159 0.00000
38 4PZ -0.00403 0.00766 0.00720 0.00026 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00150 0.00254 -0.00018 -0.00097 0.00000
41 5PZ 0.00290 -0.00140 -0.00174 -0.00021 0.00000
6 7 8 9 10
6 5PY 0.19408
7 5PZ 0.00000 0.26195
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.07158 0.00000 0.00000 0.02640
10 6PZ 0.00000 0.16260 0.00000 0.00000 0.10692
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY -0.00670 0.00000 0.00000 -0.00247 0.00000
13 7PZ 0.00000 0.02066 0.00000 0.00000 0.01393
14 8D 0 0.00000 -0.01298 0.00000 0.00000 -0.00798
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 -0.01996 0.00000 0.00000 -0.00736 0.00000
17 8D+2 0.00000 0.00495 0.00000 0.00000 0.00269
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.01274 0.00000 0.00000 -0.00875
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00006 0.00000 0.00000 0.00002 0.00000
22 9D+2 0.00000 0.00017 0.00000 0.00000 0.00005
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.14085 -0.10838 0.00000 0.05195 -0.05202
25 2S 0.08552 -0.05813 0.00000 0.03154 -0.03400
26 3S 0.01441 -0.00767 0.00000 0.00532 -0.00439
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY -0.00368 0.00864 0.00000 -0.00136 0.00371
29 4PZ 0.00760 0.00104 0.00000 0.00280 0.00196
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00950 0.00508 0.00000 -0.00350 0.00249
32 5PZ 0.00644 -0.00097 0.00000 0.00238 -0.00080
33 3 H 1S -0.14085 -0.10838 0.00000 -0.05195 -0.05202
34 2S -0.08552 -0.05813 0.00000 -0.03154 -0.03400
35 3S -0.01441 -0.00767 0.00000 -0.00532 -0.00439
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00368 -0.00864 0.00000 -0.00136 -0.00371
38 4PZ -0.00760 0.00104 0.00000 -0.00280 0.00196
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00950 -0.00508 0.00000 -0.00350 -0.00249
41 5PZ -0.00644 -0.00097 0.00000 -0.00238 -0.00080
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00023
13 7PZ 0.00000 0.00000 0.00183
14 8D 0 0.00000 0.00000 -0.00101 0.00064
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00069 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00032 -0.00025 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00116 0.00062 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 -0.00001 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 -0.00486 -0.00575 0.00556 0.00000
25 2S 0.00000 -0.00295 -0.00421 0.00291 0.00000
26 3S 0.00000 -0.00050 -0.00054 0.00038 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00013 0.00038 -0.00045 0.00000
29 4PZ 0.00000 -0.00026 0.00032 -0.00004 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00033 0.00028 -0.00026 0.00000
32 5PZ 0.00000 -0.00022 -0.00011 0.00005 0.00000
33 3 H 1S 0.00000 0.00486 -0.00575 0.00556 0.00000
34 2S 0.00000 0.00295 -0.00421 0.00291 0.00000
35 3S 0.00000 0.00050 -0.00054 0.00038 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00000 0.00013 -0.00038 0.00045 0.00000
38 4PZ 0.00000 0.00026 0.00032 -0.00004 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 0.00033 -0.00028 0.00026 0.00000
41 5PZ 0.00000 0.00022 -0.00011 0.00005 0.00000
16 17 18 19 20
16 8D-1 0.00205
17 8D+2 0.00000 0.00012
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00019 0.00000 0.00074
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.01448 -0.00302 0.00000 0.00311 0.00000
25 2S -0.00879 -0.00124 0.00000 0.00254 0.00000
26 3S -0.00148 -0.00017 0.00000 0.00032 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00038 0.00027 0.00000 -0.00019 0.00000
29 4PZ -0.00078 -0.00006 0.00000 -0.00024 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00098 0.00014 0.00000 -0.00016 0.00000
32 5PZ -0.00066 -0.00001 0.00000 0.00008 0.00000
33 3 H 1S 0.01448 -0.00302 0.00000 0.00311 0.00000
34 2S 0.00879 -0.00124 0.00000 0.00254 0.00000
35 3S 0.00148 -0.00017 0.00000 0.00032 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00038 -0.00027 0.00000 0.00019 0.00000
38 4PZ 0.00078 -0.00006 0.00000 -0.00024 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00098 -0.00014 0.00000 0.00016 0.00000
41 5PZ 0.00066 -0.00001 0.00000 0.00008 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 H 1S 0.00004 -0.00025 0.00000 0.18648
25 2S 0.00002 -0.00005 0.00000 0.09123 0.05136
26 3S 0.00000 -0.00001 0.00000 0.01455 0.00818
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00003 0.00000 -0.01052 -0.00409
29 4PZ 0.00000 -0.00002 0.00000 0.00849 0.00355
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00001 0.00000 -0.01064 -0.00556
32 5PZ 0.00000 0.00001 0.00000 0.00451 0.00300
33 3 H 1S -0.00004 -0.00025 0.00000 -0.01796 -0.03290
34 2S -0.00002 -0.00005 0.00000 -0.03290 -0.02401
35 3S 0.00000 -0.00001 0.00000 -0.00637 -0.00452
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00000 -0.00003 0.00000 0.00518 0.00084
38 4PZ 0.00000 -0.00002 0.00000 -0.00254 -0.00314
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 -0.00001 0.00000 -0.00314 -0.00282
41 5PZ 0.00000 0.00001 0.00000 -0.00484 -0.00267
26 27 28 29 30
26 3S 0.00132
27 4PX 0.00000 0.00000
28 4PY -0.00062 0.00000 0.00082
29 4PZ 0.00061 0.00000 -0.00048 0.00060
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00090 0.00000 0.00052 -0.00049 0.00000
32 5PZ 0.00050 0.00000 -0.00009 0.00020 0.00000
33 3 H 1S -0.00637 0.00000 -0.00518 -0.00254 0.00000
34 2S -0.00452 0.00000 -0.00084 -0.00314 0.00000
35 3S -0.00082 0.00000 -0.00008 -0.00052 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00008 0.00000 -0.00068 0.00019 0.00000
38 4PZ -0.00052 0.00000 -0.00019 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00052 0.00000 -0.00016 -0.00025 0.00000
41 5PZ -0.00046 0.00000 0.00015 -0.00031 0.00000
31 32 33 34 35
31 5PY 0.00064
32 5PZ -0.00032 0.00023
33 3 H 1S 0.00314 -0.00484 0.18648
34 2S 0.00282 -0.00267 0.09123 0.05136
35 3S 0.00052 -0.00046 0.01455 0.00818 0.00132
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00016 -0.00015 0.01052 0.00409 0.00062
38 4PZ 0.00025 -0.00031 0.00849 0.00355 0.00061
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00029 -0.00031 0.01064 0.00556 0.00090
41 5PZ 0.00031 -0.00020 0.00451 0.00300 0.00050
36 37 38 39 40
36 4PX 0.00000
37 4PY 0.00000 0.00082
38 4PZ 0.00000 0.00048 0.00060
39 5PX 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 0.00052 0.00049 0.00000 0.00064
41 5PZ 0.00000 0.00009 0.00020 0.00000 0.00032
41
41 5PZ 0.00023
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03686
2 2S -0.07271 0.20167
3 3S -0.11261 0.20197 0.25439
4 4S -0.01126 0.01233 0.03383 0.00971
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 -0.02570 0.05763 0.16930 0.05032 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 -0.02230 0.06935 0.13414 0.03142 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 -0.00333 0.01071 0.01869 0.00401 0.00000
14 8D 0 0.00149 -0.00243 -0.00803 -0.00249 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 -0.00053 -0.00105 0.00137 0.00094 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00294 -0.00753 -0.01236 -0.00248 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 0.00155 -0.00033 -0.00027 0.00002 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.02996 0.06236 0.00546 -0.02019 0.00000
25 2S 0.01100 -0.00137 -0.02796 -0.01114 0.00000
26 3S 0.00092 0.00035 -0.00321 -0.00146 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00424 -0.00745 -0.00263 0.00159 0.00000
29 4PZ -0.00403 0.00766 0.00720 0.00026 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00150 -0.00254 0.00018 0.00097 0.00000
32 5PZ 0.00290 -0.00140 -0.00174 -0.00021 0.00000
33 3 H 1S -0.02996 0.06236 0.00546 -0.02019 0.00000
34 2S 0.01100 -0.00137 -0.02796 -0.01114 0.00000
35 3S 0.00092 0.00035 -0.00321 -0.00146 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00424 0.00745 0.00263 -0.00159 0.00000
38 4PZ -0.00403 0.00766 0.00720 0.00026 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00150 0.00254 -0.00018 -0.00097 0.00000
41 5PZ 0.00290 -0.00140 -0.00174 -0.00021 0.00000
6 7 8 9 10
6 5PY 0.19408
7 5PZ 0.00000 0.26195
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.07158 0.00000 0.00000 0.02640
10 6PZ 0.00000 0.16260 0.00000 0.00000 0.10692
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY -0.00670 0.00000 0.00000 -0.00247 0.00000
13 7PZ 0.00000 0.02066 0.00000 0.00000 0.01393
14 8D 0 0.00000 -0.01298 0.00000 0.00000 -0.00798
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 -0.01996 0.00000 0.00000 -0.00736 0.00000
17 8D+2 0.00000 0.00495 0.00000 0.00000 0.00269
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.01274 0.00000 0.00000 -0.00875
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00006 0.00000 0.00000 0.00002 0.00000
22 9D+2 0.00000 0.00017 0.00000 0.00000 0.00005
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.14085 -0.10838 0.00000 0.05195 -0.05202
25 2S 0.08552 -0.05813 0.00000 0.03154 -0.03400
26 3S 0.01441 -0.00767 0.00000 0.00532 -0.00439
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY -0.00368 0.00864 0.00000 -0.00136 0.00371
29 4PZ 0.00760 0.00104 0.00000 0.00280 0.00196
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00950 0.00508 0.00000 -0.00350 0.00249
32 5PZ 0.00644 -0.00097 0.00000 0.00238 -0.00080
33 3 H 1S -0.14085 -0.10838 0.00000 -0.05195 -0.05202
34 2S -0.08552 -0.05813 0.00000 -0.03154 -0.03400
35 3S -0.01441 -0.00767 0.00000 -0.00532 -0.00439
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00368 -0.00864 0.00000 -0.00136 -0.00371
38 4PZ -0.00760 0.00104 0.00000 -0.00280 0.00196
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00950 -0.00508 0.00000 -0.00350 -0.00249
41 5PZ -0.00644 -0.00097 0.00000 -0.00238 -0.00080
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00023
13 7PZ 0.00000 0.00000 0.00183
14 8D 0 0.00000 0.00000 -0.00101 0.00064
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00069 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00032 -0.00025 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00116 0.00062 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 -0.00001 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 -0.00486 -0.00575 0.00556 0.00000
25 2S 0.00000 -0.00295 -0.00421 0.00291 0.00000
26 3S 0.00000 -0.00050 -0.00054 0.00038 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00013 0.00038 -0.00045 0.00000
29 4PZ 0.00000 -0.00026 0.00032 -0.00004 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00033 0.00028 -0.00026 0.00000
32 5PZ 0.00000 -0.00022 -0.00011 0.00005 0.00000
33 3 H 1S 0.00000 0.00486 -0.00575 0.00556 0.00000
34 2S 0.00000 0.00295 -0.00421 0.00291 0.00000
35 3S 0.00000 0.00050 -0.00054 0.00038 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00000 0.00013 -0.00038 0.00045 0.00000
38 4PZ 0.00000 0.00026 0.00032 -0.00004 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 0.00033 -0.00028 0.00026 0.00000
41 5PZ 0.00000 0.00022 -0.00011 0.00005 0.00000
16 17 18 19 20
16 8D-1 0.00205
17 8D+2 0.00000 0.00012
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00019 0.00000 0.00074
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.01448 -0.00302 0.00000 0.00311 0.00000
25 2S -0.00879 -0.00124 0.00000 0.00254 0.00000
26 3S -0.00148 -0.00017 0.00000 0.00032 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00038 0.00027 0.00000 -0.00019 0.00000
29 4PZ -0.00078 -0.00006 0.00000 -0.00024 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00098 0.00014 0.00000 -0.00016 0.00000
32 5PZ -0.00066 -0.00001 0.00000 0.00008 0.00000
33 3 H 1S 0.01448 -0.00302 0.00000 0.00311 0.00000
34 2S 0.00879 -0.00124 0.00000 0.00254 0.00000
35 3S 0.00148 -0.00017 0.00000 0.00032 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00038 -0.00027 0.00000 0.00019 0.00000
38 4PZ 0.00078 -0.00006 0.00000 -0.00024 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00098 -0.00014 0.00000 0.00016 0.00000
41 5PZ 0.00066 -0.00001 0.00000 0.00008 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 H 1S 0.00004 -0.00025 0.00000 0.18648
25 2S 0.00002 -0.00005 0.00000 0.09123 0.05136
26 3S 0.00000 -0.00001 0.00000 0.01455 0.00818
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00003 0.00000 -0.01052 -0.00409
29 4PZ 0.00000 -0.00002 0.00000 0.00849 0.00355
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00001 0.00000 -0.01064 -0.00556
32 5PZ 0.00000 0.00001 0.00000 0.00451 0.00300
33 3 H 1S -0.00004 -0.00025 0.00000 -0.01796 -0.03290
34 2S -0.00002 -0.00005 0.00000 -0.03290 -0.02401
35 3S 0.00000 -0.00001 0.00000 -0.00637 -0.00452
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00000 -0.00003 0.00000 0.00518 0.00084
38 4PZ 0.00000 -0.00002 0.00000 -0.00254 -0.00314
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 -0.00001 0.00000 -0.00314 -0.00282
41 5PZ 0.00000 0.00001 0.00000 -0.00484 -0.00267
26 27 28 29 30
26 3S 0.00132
27 4PX 0.00000 0.00000
28 4PY -0.00062 0.00000 0.00082
29 4PZ 0.00061 0.00000 -0.00048 0.00060
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00090 0.00000 0.00052 -0.00049 0.00000
32 5PZ 0.00050 0.00000 -0.00009 0.00020 0.00000
33 3 H 1S -0.00637 0.00000 -0.00518 -0.00254 0.00000
34 2S -0.00452 0.00000 -0.00084 -0.00314 0.00000
35 3S -0.00082 0.00000 -0.00008 -0.00052 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00008 0.00000 -0.00068 0.00019 0.00000
38 4PZ -0.00052 0.00000 -0.00019 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00052 0.00000 -0.00016 -0.00025 0.00000
41 5PZ -0.00046 0.00000 0.00015 -0.00031 0.00000
31 32 33 34 35
31 5PY 0.00064
32 5PZ -0.00032 0.00023
33 3 H 1S 0.00314 -0.00484 0.18648
34 2S 0.00282 -0.00267 0.09123 0.05136
35 3S 0.00052 -0.00046 0.01455 0.00818 0.00132
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00016 -0.00015 0.01052 0.00409 0.00062
38 4PZ 0.00025 -0.00031 0.00849 0.00355 0.00061
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00029 -0.00031 0.01064 0.00556 0.00090
41 5PZ 0.00031 -0.00020 0.00451 0.00300 0.00050
36 37 38 39 40
36 4PX 0.00000
37 4PY 0.00000 0.00082
38 4PZ 0.00000 0.00048 0.00060
39 5PX 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 0.00052 0.00049 0.00000 0.00064
41 5PZ 0.00000 0.00009 0.00020 0.00000 0.00032
41
41 5PZ 0.00023
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.07372
2 2S -0.02998 0.40333
3 3S -0.04045 0.32333 0.50878
4 4S -0.00168 0.01048 0.05190 0.01942
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 2 H 1S -0.00287 0.03999 0.00488 -0.01357 0.00000
25 2S 0.00193 -0.00127 -0.04053 -0.01624 0.00000
26 3S 0.00009 0.00019 -0.00357 -0.00260 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY -0.00058 0.00443 0.00098 -0.00014 0.00000
29 4PZ -0.00046 0.00384 0.00226 0.00002 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00031 0.00224 -0.00017 -0.00040 0.00000
32 5PZ 0.00051 -0.00104 -0.00135 -0.00007 0.00000
33 3 H 1S -0.00287 0.03999 0.00488 -0.01357 0.00000
34 2S 0.00193 -0.00127 -0.04053 -0.01624 0.00000
35 3S 0.00009 0.00019 -0.00357 -0.00260 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00058 0.00443 0.00098 -0.00014 0.00000
38 4PZ -0.00046 0.00384 0.00226 0.00002 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00031 0.00224 -0.00017 -0.00040 0.00000
41 5PZ 0.00051 -0.00104 -0.00135 -0.00007 0.00000
6 7 8 9 10
6 5PY 0.38816
7 5PZ 0.00000 0.52389
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.07599 0.00000 0.00000 0.05281
10 6PZ 0.00000 0.17260 0.00000 0.00000 0.21385
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY -0.00204 0.00000 0.00000 -0.00297 0.00000
13 7PZ 0.00000 0.00629 0.00000 0.00000 0.01671
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 2 H 1S 0.08179 0.05294 0.00000 0.04481 0.03775
25 2S 0.02747 0.01571 0.00000 0.02596 0.02354
26 3S 0.00077 0.00034 0.00000 0.00125 0.00087
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00114 0.00525 0.00000 -0.00026 0.00116
29 4PZ 0.00462 -0.00010 0.00000 0.00088 0.00060
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00231 0.00154 0.00000 -0.00312 0.00115
32 5PZ 0.00195 -0.00034 0.00000 0.00110 -0.00084
33 3 H 1S 0.08179 0.05294 0.00000 0.04481 0.03775
34 2S 0.02747 0.01571 0.00000 0.02596 0.02354
35 3S 0.00077 0.00034 0.00000 0.00125 0.00087
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00114 0.00525 0.00000 -0.00026 0.00116
38 4PZ 0.00462 -0.00010 0.00000 0.00088 0.00060
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00231 0.00154 0.00000 -0.00312 0.00115
41 5PZ 0.00195 -0.00034 0.00000 0.00110 -0.00084
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00046
13 7PZ 0.00000 0.00000 0.00366
14 8D 0 0.00000 0.00000 0.00000 0.00129
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 0.00063 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 2 H 1S 0.00000 -0.00183 0.00182 0.00054 0.00000
25 2S 0.00000 -0.00202 0.00243 0.00006 0.00000
26 3S 0.00000 -0.00025 0.00023 0.00000 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00002 0.00001 0.00023 0.00000
29 4PZ 0.00000 -0.00001 0.00006 0.00002 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00030 0.00004 0.00006 0.00000
32 5PZ 0.00000 -0.00003 -0.00011 -0.00001 0.00000
33 3 H 1S 0.00000 -0.00183 0.00182 0.00054 0.00000
34 2S 0.00000 -0.00202 0.00243 0.00006 0.00000
35 3S 0.00000 -0.00025 0.00023 0.00000 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00000 0.00002 0.00001 0.00023 0.00000
38 4PZ 0.00000 -0.00001 0.00006 0.00002 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 0.00030 0.00004 0.00006 0.00000
41 5PZ 0.00000 -0.00003 -0.00011 -0.00001 0.00000
16 17 18 19 20
16 8D-1 0.00410
17 8D+2 0.00000 0.00024
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00148
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00986 0.00122 0.00000 0.00031 0.00000
25 2S 0.00122 0.00010 0.00000 0.00014 0.00000
26 3S 0.00001 0.00000 0.00000 0.00000 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00013 -0.00003 0.00000 0.00007 0.00000
29 4PZ 0.00008 0.00003 0.00000 0.00013 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00012 -0.00003 0.00000 0.00008 0.00000
32 5PZ -0.00013 0.00000 0.00000 -0.00006 0.00000
33 3 H 1S 0.00986 0.00122 0.00000 0.00031 0.00000
34 2S 0.00122 0.00010 0.00000 0.00014 0.00000
35 3S 0.00001 0.00000 0.00000 0.00000 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00013 -0.00003 0.00000 0.00007 0.00000
38 4PZ 0.00008 0.00003 0.00000 0.00013 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00012 -0.00003 0.00000 0.00008 0.00000
41 5PZ -0.00013 0.00000 0.00000 -0.00006 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00001
23 9D-2 0.00000 0.00000 0.00000
24 2 H 1S -0.00003 0.00010 0.00000 0.37296
25 2S -0.00001 0.00001 0.00000 0.12496 0.10272
26 3S 0.00000 0.00000 0.00000 0.00884 0.01158
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 3 H 1S -0.00003 0.00010 0.00000 -0.00254 -0.01622
34 2S -0.00001 0.00001 0.00000 -0.01622 -0.02538
35 3S 0.00000 0.00000 0.00000 -0.00289 -0.00498
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00000 -0.00001 0.00000 0.00098 0.00026
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 -0.00001 0.00000 -0.00275 -0.00319
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.00263
27 4PX 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00164
29 4PZ 0.00000 0.00000 0.00000 0.00119
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00049 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 0.00019 0.00000
33 3 H 1S -0.00289 0.00000 0.00098 0.00000 0.00000
34 2S -0.00498 0.00000 0.00026 0.00000 0.00000
35 3S -0.00141 0.00000 0.00001 0.00000 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00001 0.00000 0.00020 0.00000 0.00000
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00022 0.00000 0.00007 0.00000 0.00000
41 5PZ 0.00000 0.00000 0.00000 -0.00008 0.00000
31 32 33 34 35
31 5PY 0.00128
32 5PZ 0.00000 0.00046
33 3 H 1S -0.00275 0.00000 0.37296
34 2S -0.00319 0.00000 0.12496 0.10272
35 3S -0.00022 0.00000 0.00884 0.01158 0.00263
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00007 0.00000 0.00000 0.00000 0.00000
38 4PZ 0.00000 -0.00008 0.00000 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00013 0.00000 0.00000 0.00000 0.00000
41 5PZ 0.00000 -0.00019 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PX 0.00000
37 4PY 0.00000 0.00164
38 4PZ 0.00000 0.00000 0.00119
39 5PX 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 0.00049 0.00000 0.00000 0.00128
41 5PZ 0.00000 0.00000 0.00019 0.00000 0.00000
41
41 5PZ 0.00046
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99947 0.99974 0.99974 0.00000
2 2S 0.80394 0.40197 0.40197 0.00000
3 3S 0.76857 0.38429 0.38429 0.00000
4 4S 0.01410 0.00705 0.00705 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000
6 5PY 0.69296 0.34648 0.34648 0.00000
7 5PZ 0.85347 0.42674 0.42674 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000
9 6PY 0.26706 0.13353 0.13353 0.00000
10 6PZ 0.53161 0.26580 0.26580 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000
12 7PY -0.01219 -0.00610 -0.00610 0.00000
13 7PZ 0.03562 0.01781 0.01781 0.00000
14 8D 0 0.00369 0.00184 0.00184 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.02620 0.01310 0.01310 0.00000
17 8D+2 0.00281 0.00141 0.00141 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00345 0.00173 0.00173 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000
21 9D-1 -0.00008 -0.00004 -0.00004 0.00000
22 9D+2 0.00022 0.00011 0.00011 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.74105 0.37053 0.37053 0.00000
25 2S 0.22822 0.11411 0.11411 0.00000
26 3S 0.01089 0.00545 0.00545 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000
28 4PY 0.01606 0.00803 0.00803 0.00000
29 4PZ 0.01325 0.00663 0.00663 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00488 -0.00244 -0.00244 0.00000
32 5PZ -0.00005 -0.00002 -0.00002 0.00000
33 3 H 1S 0.74105 0.37053 0.37053 0.00000
34 2S 0.22822 0.11411 0.11411 0.00000
35 3S 0.01089 0.00545 0.00545 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000
37 4PY 0.01606 0.00803 0.00803 0.00000
38 4PZ 0.01325 0.00663 0.00663 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00488 -0.00244 -0.00244 0.00000
41 5PZ -0.00005 -0.00002 -0.00002 0.00000
Condensed to atoms (all electrons):
1 2 3
1 C 5.356806 0.317046 0.317046
2 H 0.317046 0.774983 -0.087477
3 H 0.317046 -0.087477 0.774983
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 0.009103 0.000000
2 H -0.004552 0.000000
3 H -0.004552 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>= 25.3712
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.8945 Tot= 1.8945
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.4152 YY= -7.2957 ZZ= -9.6523
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.3725 YY= 0.4920 ZZ= -1.8646
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5525 XYY= 0.0000
XXY= 0.0000 XXZ= -0.7649 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.5752 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -6.2826 YYYY= -14.9617 ZZZZ= -19.1034 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.7924 XXZZ= -4.2441 YYZZ= -5.3178
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.989546625603D+00 E-N=-1.022250634564D+02 KE= 3.878493632416D+01
Symmetry A1 KE= 3.686032083956D+01
Symmetry A2 KE= 4.480098649302D-35
Symmetry B1 KE= 7.005882536863D-33
Symmetry B2 KE= 1.924615484602D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -11.304744 16.041361
2 (A1)--O -0.892425 1.254896
3 (B2)--O -0.557297 0.962308
4 (A1)--O -0.399003 1.133904
5 (B1)--V 0.025668 0.473391
6 (A1)--V 0.035377 0.080704
7 (B2)--V 0.060315 0.086948
8 (A1)--V 0.118712 0.183832
9 (B2)--V 0.151043 0.168931
10 (B1)--V 0.151692 0.541779
11 (A1)--V 0.178607 0.339208
12 (B2)--V 0.287769 0.676283
13 (A1)--V 0.302022 0.559660
14 (A1)--V 0.342937 0.508688
15 (A2)--V 0.365427 0.444896
16 (B1)--V 0.387506 0.523355
17 (B2)--V 0.451435 0.580675
18 (A1)--V 0.507753 0.716611
19 (B2)--V 0.548338 0.608888
20 (A1)--V 0.573032 0.849412
21 (B1)--V 0.573436 0.743229
22 (B2)--V 0.608701 0.753439
23 (A2)--V 0.611971 0.655230
24 (A1)--V 0.651141 0.793291
25 (B2)--V 0.919069 2.056073
26 (B1)--V 0.919338 2.246265
27 (A1)--V 0.939615 2.153034
28 (A1)--V 0.986790 1.886638
29 (B2)--V 1.332007 2.015348
30 (A2)--V 1.516851 2.007160
31 (A1)--V 1.573302 2.048959
32 (B1)--V 1.579900 2.077598
33 (A1)--V 1.684695 2.281773
34 (B2)--V 1.965812 2.379467
35 (A1)--V 2.063534 2.787695
36 (B1)--V 2.130651 2.608750
37 (A2)--V 2.164725 2.605921
38 (B2)--V 2.167208 2.943692
39 (A1)--V 2.385694 2.844401
40 (A1)--V 2.682853 4.098083
41 (B2)--V 2.782387 4.145710
Total kinetic energy from orbitals= 3.878493632416D+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 Thu Apr 4 18:16:36 2019, MaxMem= 13421772800 cpu: 4.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H2\LOOS\04-Apr-2019
\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\H,1,1.1179292
1\H,1,1.11792921,2,99.85526193\\Version=ES64L-G09RevD.01\State=1-A1\HF
=-38.8839863\MP2=-38.9998858\MP3=-39.0210739\PUHF=-38.8839863\PMP2-0=-
38.9998858\MP4SDQ=-39.0252353\CCSD=-39.0278734\CCSD(T)=-39.031416\RMSD
=1.800e-09\PG=C02V [C2(C1),SGV(H2)]\\@
Standing in the middle of the road is very dangerous;
you get knocked down by the traffic from both sides.
-- Margaret Thatcher
Job cpu time: 0 days 0 hours 12 minutes 10.8 seconds.
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 18:16:36 2019.
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