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eplf/test/c2h.out
Anthony Scemama 75ad773cbd ELF added
2009-10-29 18:57:46 +01:00

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Entering Gaussian System, Link 0=/usr/local/g03/g03
Initial command:
/usr/local/g03/l1.exe /tmp/Gau-2977.inp -scrdir=/tmp/
Entering Link 1 = /usr/local/g03/l1.exe PID= 2981.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc.
All Rights Reserved.
This is the Gaussian(R) 03 program. It is based on the
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 03, Revision C.02,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Wallingford CT, 2004.
******************************************
Gaussian 03: AM64L-G03RevC.02 12-Jun-2004
29-Oct-2009
******************************************
%mem=800Mb
%chk=check
-----------------------------------------------
#p cc-pvdz ROHF GFPRINT pop=Full 6d 10f out=wfn
-----------------------------------------------
1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=16,8=22,11=2,16=1,24=100,25=1,30=1/1,2,3;
4/7=6/1;
5/5=2,32=1,38=5/2;
6/7=3,28=1/1;
99/5=1,6=100,9=1/99;
Leave Link 1 at Thu Oct 29 17:46:24 2009, MaxMem= 104857600 cpu: 0.1
(Enter /usr/local/g03/l101.exe)
-----
titre
-----
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
C 0. 0. 0.59801
C 0. 0. -0.59801
H 0. 0. 1.65962
Isotopes and Nuclear Properties:
Atom 1 2 3
IAtWgt= 12 12 1
AtmWgt= 12.0000000 12.0000000 1.0078250
IAtSpn= 0 0 1
AtZEff= 0.0000000 0.0000000 0.0000000
AtQMom= 0.0000000 0.0000000 0.0000000
AtGFac= 0.0000000 0.0000000 2.7928460
Leave Link 101 at Thu Oct 29 17:46:25 2009, MaxMem= 104857600 cpu: 0.1
(Enter /usr/local/g03/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.598010
2 6 0 0.000000 0.000000 -0.598010
3 1 0 0.000000 0.000000 1.659620
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 C 1.196020 0.000000
3 H 1.061610 2.257630 0.000000
Stoichiometry C2H(2)
Framework group C*V[C*(HCC)]
Deg. of freedom 2
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -0.470347
2 6 0 0.000000 0.000000 0.725673
3 1 0 0.000000 0.000000 -1.531957
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 44.9353403 44.9353403
Leave Link 202 at Thu Oct 29 17:46:26 2009, MaxMem= 104857600 cpu: 0.1
(Enter /usr/local/g03/l301.exe)
Standard basis: CC-pVDZ (6D, 10F)
AO basis set:
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -0.888826872548
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 -0.888826872548
0.6665000000D+04 0.6283132185D-06
0.1000000000D+04 -0.5484799995D-04
0.6471000000D+02 -0.3631370641D-02
0.2106000000D+02 -0.1179836986D-01
0.7495000000D+01 -0.1109098848D+00
0.2797000000D+01 -0.1347422469D+00
0.5215000000D+00 0.1101758493D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -0.888826872548
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -0.888826872548
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -0.888826872548
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 15 0.000000000000 0.000000000000 -0.888826872548
0.5500000000D+00 0.1000000000D+01
Atom C2 Shell 7 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.371323378145
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 C2 Shell 8 S 7 bf 17 - 17 0.000000000000 0.000000000000 1.371323378145
0.6665000000D+04 0.6283132185D-06
0.1000000000D+04 -0.5484799995D-04
0.6471000000D+02 -0.3631370641D-02
0.2106000000D+02 -0.1179836986D-01
0.7495000000D+01 -0.1109098848D+00
0.2797000000D+01 -0.1347422469D+00
0.5215000000D+00 0.1101758493D+01
Atom C2 Shell 9 S 1 bf 18 - 18 0.000000000000 0.000000000000 1.371323378145
0.1596000000D+00 0.1000000000D+01
Atom C2 Shell 10 P 3 bf 19 - 21 0.000000000000 0.000000000000 1.371323378145
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C2 Shell 11 P 1 bf 22 - 24 0.000000000000 0.000000000000 1.371323378145
0.1517000000D+00 0.1000000000D+01
Atom C2 Shell 12 D 1 bf 25 - 30 0.000000000000 0.000000000000 1.371323378145
0.5500000000D+00 0.1000000000D+01
Atom H3 Shell 13 S 3 bf 31 - 31 0.000000000000 0.000000000000 -2.894979033580
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 14 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.894979033580
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 15 P 1 bf 33 - 35 0.000000000000 0.000000000000 -2.894979033580
0.7270000000D+00 0.1000000000D+01
There are 19 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 7 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
35 basis functions, 73 primitive gaussians, 35 cartesian basis functions
7 alpha electrons 6 beta electrons
nuclear repulsion energy 20.3253147184 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F
Leave Link 301 at Thu Oct 29 17:46:27 2009, MaxMem= 104857600 cpu: 0.0
(Enter /usr/local/g03/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 35 RedAO= T NBF= 19 2 7 7
NBsUse= 35 1.00D-06 NBFU= 19 2 7 7
Leave Link 302 at Thu Oct 29 17:46:28 2009, MaxMem= 104857600 cpu: 0.1
(Enter /usr/local/g03/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 29 17:46:29 2009, MaxMem= 104857600 cpu: 0.0
(Enter /usr/local/g03/l401.exe)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Harris En= -76.1887499240126
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG)
(SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
(SG)
The electronic state of the initial guess is 2-SG.
Leave Link 401 at Thu Oct 29 17:46:30 2009, MaxMem= 104857600 cpu: 0.0
(Enter /usr/local/g03/l502.exe)
Warning! Cutoffs for single-point calculations used.
Restricted open shell SCF:
Requested convergence on RMS density matrix=1.00D-04 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-02.
Requested convergence on energy=5.00D-05.
No special actions if energy rises.
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 integrals in memory in canonical form, NReq= 1262718.
IEnd= 21864 IEndB= 21864 NGot= 104857600 MDV= 104456093
LenX= 104456093
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Cycle 1 Pass 1 IDiag 1:
E= -76.0267389140105
DIIS: error= 6.24D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -76.0267389140105 IErMin= 1 ErrMin= 6.24D-02
ErrMax= 6.24D-02 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 1.34D-01
IDIUse=3 WtCom= 3.76D-01 WtEn= 6.24D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.458 Goal= None Shift= 0.000
GapD= 0.458 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.29D-02 MaxDP=1.55D-01 OVMax= 1.50D-01
Cycle 2 Pass 1 IDiag 1:
E= -76.1151992024262 Delta-E= -0.088460288416 Rises=F Damp=F
DIIS: error= 3.25D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -76.1151992024262 IErMin= 2 ErrMin= 3.25D-02
ErrMax= 3.25D-02 EMaxC= 1.00D-01 BMatC= 2.69D-02 BMatP= 1.34D-01
IDIUse=3 WtCom= 6.75D-01 WtEn= 3.25D-01
Coeff-Com: 0.268D+00 0.732D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.181D+00 0.819D+00
Gap= 0.356 Goal= None Shift= 0.000
RMSDP=5.56D-03 MaxDP=5.47D-02 DE=-8.85D-02 OVMax= 7.68D-02
Cycle 3 Pass 1 IDiag 1:
E= -76.1365849425806 Delta-E= -0.021385740154 Rises=F Damp=F
DIIS: error= 1.21D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -76.1365849425806 IErMin= 3 ErrMin= 1.21D-02
ErrMax= 1.21D-02 EMaxC= 1.00D-01 BMatC= 5.83D-03 BMatP= 2.69D-02
IDIUse=3 WtCom= 8.79D-01 WtEn= 1.21D-01
Coeff-Com: 0.802D-02 0.310D+00 0.682D+00
Coeff-En: 0.000D+00 0.264D-01 0.974D+00
Coeff: 0.705D-02 0.276D+00 0.717D+00
Gap= 0.382 Goal= None Shift= 0.000
RMSDP=1.90D-03 MaxDP=2.21D-02 DE=-2.14D-02 OVMax= 3.04D-02
Cycle 4 Pass 1 IDiag 1:
E= -76.1417423981709 Delta-E= -0.005157455590 Rises=F Damp=F
DIIS: error= 2.17D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -76.1417423981709 IErMin= 4 ErrMin= 2.17D-03
ErrMax= 2.17D-03 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 5.83D-03
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02
Coeff-Com: -0.136D-01 0.197D-01 0.200D+00 0.794D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.133D-01 0.193D-01 0.195D+00 0.799D+00
Gap= 0.378 Goal= None Shift= 0.000
RMSDP=7.38D-04 MaxDP=1.35D-02 DE=-5.16D-03 OVMax= 5.24D-03
Cycle 5 Pass 1 IDiag 1:
E= -76.1419634180508 Delta-E= -0.000221019880 Rises=F Damp=F
DIIS: error= 2.73D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -76.1419634180508 IErMin= 5 ErrMin= 2.73D-04
ErrMax= 2.73D-04 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 2.12D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03
Coeff-Com: 0.132D-02-0.953D-02-0.466D-01-0.612D-01 0.112D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.132D-02-0.951D-02-0.465D-01-0.611D-01 0.112D+01
Gap= 0.379 Goal= None Shift= 0.000
RMSDP=2.23D-04 MaxDP=3.09D-03 DE=-2.21D-04 OVMax= 2.19D-03
Cycle 6 Pass 1 IDiag 1:
E= -76.1419687093434 Delta-E= -0.000005291293 Rises=F Damp=F
DIIS: error= 1.30D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -76.1419687093434 IErMin= 6 ErrMin= 1.30D-04
ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 3.66D-07 BMatP= 2.94D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03
Coeff-Com: 0.102D-02-0.387D-02-0.244D-01-0.618D-01 0.366D+00 0.723D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.102D-02-0.387D-02-0.243D-01-0.618D-01 0.366D+00 0.723D+00
Gap= 0.379 Goal= None Shift= 0.000
RMSDP=8.83D-05 MaxDP=1.41D-03 DE=-5.29D-06 OVMax= 8.79D-04
SCF Done: E(ROHF) = -76.1419687093 A.U. after 6 cycles
Convg = 0.8827D-04 -V/T = 2.0023
S**2 = 0.7500
KE= 7.596465821717D+01 PE=-2.179438569834D+02 EE= 4.551191533841D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Thu Oct 29 17:46:31 2009, MaxMem= 104857600 cpu: 0.2
(Enter /usr/local/g03/l601.exe)
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
(SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG)
(SG)
The electronic state is 2-SG.
Alpha occ. eigenvalues -- -11.28905 -11.26180 -1.02950 -0.73153 -0.41971
Alpha occ. eigenvalues -- -0.41971 -0.18326
Alpha virt. eigenvalues -- 0.19537 0.19537 0.20534 0.42376 0.51778
Alpha virt. eigenvalues -- 0.64551 0.64551 0.75277 0.80367 0.80367
Alpha virt. eigenvalues -- 0.90360 1.23588 1.23588 1.26247 1.29170
Alpha virt. eigenvalues -- 1.29170 1.32557 1.66864 1.66864 1.81433
Alpha virt. eigenvalues -- 1.81433 2.00053 2.46174 2.46174 2.57219
Alpha virt. eigenvalues -- 2.63829 3.03059 4.61072
Molecular Orbital Coefficients
1 2 3 4 5
(SG)--O (SG)--O (SG)--O (SG)--O (PI)--O
EIGENVALUES -- -11.28905 -11.26180 -1.02950 -0.73153 -0.41971
1 1 C 1S 0.06819 0.99442 -0.17398 -0.07623 0.00000
2 2S 0.00221 0.01779 0.32966 0.15783 0.00000
3 3S 0.00283 -0.00066 0.18943 0.25654 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.41011
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00084 0.00000 0.16206 -0.40157 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.26079
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00209 -0.00007 -0.00147 -0.02529 0.00000
10 6XX -0.00054 -0.00283 -0.00845 -0.00400 0.00000
11 6YY -0.00054 -0.00283 -0.00845 -0.00400 0.00000
12 6ZZ 0.00235 -0.00063 0.01716 0.01298 0.00000
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 6XZ 0.00000 0.00000 0.00000 0.00000 0.03367
15 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 C 1S 0.99430 -0.06927 -0.14898 0.08265 0.00000
17 2S 0.01592 -0.00154 0.29991 -0.17076 0.00000
18 3S -0.00333 0.00105 0.20817 -0.23846 0.00000
19 4PX 0.00000 0.00000 0.00000 0.00000 0.41629
20 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 4PZ 0.00115 0.00006 -0.21408 0.10162 0.00000
22 5PX 0.00000 0.00000 0.00000 0.00000 0.24656
23 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PZ 0.00100 -0.00038 -0.04950 0.06467 0.00000
25 6XX -0.00242 0.00003 -0.00874 0.00608 0.00000
26 6YY -0.00242 0.00003 -0.00874 0.00608 0.00000
27 6ZZ -0.00266 0.00028 0.02751 -0.00399 0.00000
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.00000 0.00000 0.00000 0.00000 -0.03556
30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 3 H 1S -0.00138 -0.00066 0.10417 0.40647 0.00000
32 2S 0.00067 0.00026 -0.00328 0.12799 0.00000
33 3PX 0.00000 0.00000 0.00000 0.00000 0.01711
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 3PZ -0.00087 -0.00042 0.02069 0.03153 0.00000
6 7 8 9 10
(PI)--O (SG)--O (PI)--V (PI)--V (SG)--V
EIGENVALUES -- -0.41971 -0.18326 0.19537 0.19537 0.20534
1 1 C 1S 0.00000 0.05160 0.00000 0.00000 0.08496
2 2S 0.00000 -0.13256 0.00000 0.00000 -0.10550
3 3S 0.00000 -0.00245 0.00000 0.00000 -0.65876
4 4PX 0.00000 0.00000 0.00000 0.33360 0.00000
5 4PY 0.41011 0.00000 0.33360 0.00000 0.00000
6 4PZ 0.00000 -0.17070 0.00000 0.00000 0.19557
7 5PX 0.00000 0.00000 0.00000 0.84393 0.00000
8 5PY 0.26079 0.00000 0.84393 0.00000 0.00000
9 5PZ 0.00000 -0.00375 0.00000 0.00000 1.88190
10 6XX 0.00000 0.00361 0.00000 0.00000 0.01379
11 6YY 0.00000 0.00361 0.00000 0.00000 0.01379
12 6ZZ 0.00000 -0.00441 0.00000 0.00000 0.02163
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 6XZ 0.00000 0.00000 0.00000 -0.03287 0.00000
15 6YZ 0.03367 0.00000 -0.03287 0.00000 0.00000
16 2 C 1S 0.00000 -0.11637 0.00000 0.00000 -0.00258
17 2S 0.00000 0.31126 0.00000 0.00000 0.09506
18 3S 0.00000 0.37829 0.00000 0.00000 -1.60263
19 4PX 0.00000 0.00000 0.00000 -0.35971 0.00000
20 4PY 0.41629 0.00000 -0.35971 0.00000 0.00000
21 4PZ 0.00000 0.52040 0.00000 0.00000 -0.07411
22 5PX 0.00000 0.00000 0.00000 -0.83692 0.00000
23 5PY 0.24656 0.00000 -0.83692 0.00000 0.00000
24 5PZ 0.00000 0.27897 0.00000 0.00000 0.54698
25 6XX 0.00000 -0.00491 0.00000 0.00000 0.01888
26 6YY 0.00000 -0.00491 0.00000 0.00000 0.01888
27 6ZZ 0.00000 0.03103 0.00000 0.00000 -0.00291
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.00000 0.00000 0.00000 -0.02887 0.00000
30 6YZ -0.03556 0.00000 -0.02887 0.00000 0.00000
31 3 H 1S 0.00000 0.05393 0.00000 0.00000 0.04620
32 2S 0.00000 0.04591 0.00000 0.00000 2.69638
33 3PX 0.00000 0.00000 0.00000 0.03219 0.00000
34 3PY 0.01711 0.00000 0.03219 0.00000 0.00000
35 3PZ 0.00000 -0.00056 0.00000 0.00000 0.01289
11 12 13 14 15
(SG)--V (SG)--V (PI)--V (PI)--V (SG)--V
EIGENVALUES -- 0.42376 0.51778 0.64551 0.64551 0.75277
1 1 C 1S 0.09313 -0.07183 0.00000 0.00000 0.06008
2 2S 0.05312 -0.47887 0.00000 0.00000 -0.43538
3 3S -5.47814 -0.67228 0.00000 0.00000 -0.89324
4 4PX 0.00000 0.00000 0.00000 -0.62076 0.00000
5 4PY 0.00000 0.00000 -0.62076 0.00000 0.00000
6 4PZ -0.03263 -0.24035 0.00000 0.00000 -0.07688
7 5PX 0.00000 0.00000 0.00000 0.58122 0.00000
8 5PY 0.00000 0.00000 0.58122 0.00000 0.00000
9 5PZ -3.83641 -0.38193 0.00000 0.00000 -0.64328
10 6XX 0.07063 -0.04530 0.00000 0.00000 -0.16967
11 6YY 0.07063 -0.04530 0.00000 0.00000 -0.16967
12 6ZZ -0.03583 -0.36081 0.00000 0.00000 0.13470
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 6XZ 0.00000 0.00000 0.00000 -0.11406 0.00000
15 6YZ 0.00000 0.00000 -0.11406 0.00000 0.00000
16 2 C 1S -0.10110 -0.02228 0.00000 0.00000 -0.12647
17 2S 0.27698 -0.30951 0.00000 0.00000 -0.95065
18 3S 5.83920 1.66943 0.00000 0.00000 2.94057
19 4PX 0.00000 0.00000 0.00000 -0.63831 0.00000
20 4PY 0.00000 0.00000 -0.63831 0.00000 0.00000
21 4PZ 0.04858 0.34808 0.00000 0.00000 -0.39573
22 5PX 0.00000 0.00000 0.00000 0.64629 0.00000
23 5PY 0.00000 0.00000 0.64629 0.00000 0.00000
24 5PZ -3.43976 -1.50401 0.00000 0.00000 -0.73027
25 6XX -0.00016 -0.09438 0.00000 0.00000 -0.14034
26 6YY -0.00016 -0.09438 0.00000 0.00000 -0.14034
27 6ZZ 0.15861 -0.02330 0.00000 0.00000 -0.46126
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.00000 0.00000 0.00000 0.09635 0.00000
30 6YZ 0.00000 0.00000 0.09635 0.00000 0.00000
31 3 H 1S 0.28077 -0.45554 0.00000 0.00000 0.48293
32 2S -1.43745 0.19128 0.00000 0.00000 -0.73543
33 3PX 0.00000 0.00000 0.00000 -0.01961 0.00000
34 3PY 0.00000 0.00000 -0.01961 0.00000 0.00000
35 3PZ 0.01218 0.14107 0.00000 0.00000 -0.12897
16 17 18 19 20
(PI)--V (PI)--V (SG)--V (DLTA)-- (DLTA)--
EIGENVALUES -- 0.80367 0.80367 0.90360 1.23588 1.23588
1 1 C 1S 0.00000 0.00000 0.05946 0.00000 0.00000
2 2S 0.00000 0.00000 0.91408 0.00000 0.00000
3 3S 0.00000 0.00000 -1.11962 0.00000 0.00000
4 4PX -0.76800 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 -0.76800 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 -0.67460 0.00000 0.00000
7 5PX 1.21071 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 1.21071 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 4.05640 0.00000 0.00000
10 6XX 0.00000 0.00000 0.17553 0.00000 0.54195
11 6YY 0.00000 0.00000 0.17553 0.00000 -0.54195
12 6ZZ 0.00000 0.00000 0.19478 0.00000 0.00000
13 6XY 0.00000 0.00000 0.00000 0.62579 0.00000
14 6XZ 0.15649 0.00000 0.00000 0.00000 0.00000
15 6YZ 0.00000 0.15649 0.00000 0.00000 0.00000
16 2 C 1S 0.00000 0.00000 -0.00487 0.00000 0.00000
17 2S 0.00000 0.00000 -0.01058 0.00000 0.00000
18 3S 0.00000 0.00000 -2.98762 0.00000 0.00000
19 4PX 0.74344 0.00000 0.00000 0.00000 0.00000
20 4PY 0.00000 0.74344 0.00000 0.00000 0.00000
21 4PZ 0.00000 0.00000 0.11433 0.00000 0.00000
22 5PX -1.19151 0.00000 0.00000 0.00000 0.00000
23 5PY 0.00000 -1.19151 0.00000 0.00000 0.00000
24 5PZ 0.00000 0.00000 0.72148 0.00000 0.00000
25 6XX 0.00000 0.00000 0.04952 0.00000 0.55545
26 6YY 0.00000 0.00000 0.04952 0.00000 -0.55545
27 6ZZ 0.00000 0.00000 -0.07589 0.00000 0.00000
28 6XY 0.00000 0.00000 0.00000 0.64138 0.00000
29 6XZ 0.16931 0.00000 0.00000 0.00000 0.00000
30 6YZ 0.00000 0.16931 0.00000 0.00000 0.00000
31 3 H 1S 0.00000 0.00000 0.41364 0.00000 0.00000
32 2S 0.00000 0.00000 2.80522 0.00000 0.00000
33 3PX 0.00318 0.00000 0.00000 0.00000 0.00000
34 3PY 0.00000 0.00318 0.00000 0.00000 0.00000
35 3PZ 0.00000 0.00000 0.15096 0.00000 0.00000
21 22 23 24 25
(SG)--V (PI)--V (PI)--V (SG)--V (DLTA)--
EIGENVALUES -- 1.26247 1.29170 1.29170 1.32557 1.66864
1 1 C 1S 0.06329 0.00000 0.00000 0.02306 0.00000
2 2S 0.55489 0.00000 0.00000 1.02072 0.00000
3 3S -5.80834 0.00000 0.00000 -8.07198 0.00000
4 4PX 0.00000 0.00000 0.19322 0.00000 0.00000
5 4PY 0.00000 0.19322 0.00000 0.00000 0.00000
6 4PZ -0.24366 0.00000 0.00000 0.40019 0.00000
7 5PX 0.00000 0.00000 -0.31391 0.00000 0.00000
8 5PY 0.00000 -0.31391 0.00000 0.00000 0.00000
9 5PZ -5.39659 0.00000 0.00000 -4.81370 0.00000
10 6XX 0.11492 0.00000 0.00000 0.32340 0.00000
11 6YY 0.11492 0.00000 0.00000 0.32340 0.00000
12 6ZZ -0.24437 0.00000 0.00000 -0.45394 0.00000
13 6XY 0.00000 0.00000 0.00000 0.00000 0.82004
14 6XZ 0.00000 0.00000 -0.46558 0.00000 0.00000
15 6YZ 0.00000 -0.46558 0.00000 0.00000 0.00000
16 2 C 1S -0.05521 0.00000 0.00000 -0.05152 0.00000
17 2S -0.19912 0.00000 0.00000 -1.40833 0.00000
18 3S 7.74207 0.00000 0.00000 9.52158 0.00000
19 4PX 0.00000 0.00000 0.28168 0.00000 0.00000
20 4PY 0.00000 0.28168 0.00000 0.00000 0.00000
21 4PZ -0.79965 0.00000 0.00000 0.06874 0.00000
22 5PX 0.00000 0.00000 0.06437 0.00000 0.00000
23 5PY 0.00000 0.06437 0.00000 0.00000 0.00000
24 5PZ -2.51968 0.00000 0.00000 -3.80850 0.00000
25 6XX 0.00592 0.00000 0.00000 -0.39176 0.00000
26 6YY 0.00592 0.00000 0.00000 -0.39176 0.00000
27 6ZZ -0.17716 0.00000 0.00000 0.34657 0.00000
28 6XY 0.00000 0.00000 0.00000 0.00000 -0.80791
29 6XZ 0.00000 0.00000 0.43418 0.00000 0.00000
30 6YZ 0.00000 0.43418 0.00000 0.00000 0.00000
31 3 H 1S -1.08136 0.00000 0.00000 0.19328 0.00000
32 2S -1.28729 0.00000 0.00000 -1.19229 0.00000
33 3PX 0.00000 0.00000 0.48571 0.00000 0.00000
34 3PY 0.00000 0.48571 0.00000 0.00000 0.00000
35 3PZ 0.39973 0.00000 0.00000 0.06388 0.00000
26 27 28 29 30
(DLTA)-- (PI)--V (PI)--V (SG)--V (PI)--V
EIGENVALUES -- 1.66864 1.81433 1.81433 2.00053 2.46174
1 1 C 1S 0.00000 0.00000 0.00000 -0.23219 0.00000
2 2S 0.00000 0.00000 0.00000 -0.71829 0.00000
3 3S 0.00000 0.00000 0.00000 -0.23629 0.00000
4 4PX 0.00000 0.00000 0.49043 0.00000 0.26245
5 4PY 0.00000 0.49043 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 -0.14132 0.00000
7 5PX 0.00000 0.00000 0.49769 0.00000 0.21656
8 5PY 0.00000 0.49769 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 -0.10951 0.00000
10 6XX 0.71018 0.00000 0.00000 -0.65421 0.00000
11 6YY -0.71018 0.00000 0.00000 -0.65421 0.00000
12 6ZZ 0.00000 0.00000 0.00000 -0.06654 0.00000
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 6XZ 0.00000 0.00000 0.11097 0.00000 1.52399
15 6YZ 0.00000 0.11097 0.00000 0.00000 0.00000
16 2 C 1S 0.00000 0.00000 0.00000 -0.13689 0.00000
17 2S 0.00000 0.00000 0.00000 -0.17231 0.00000
18 3S 0.00000 0.00000 0.00000 1.63912 0.00000
19 4PX 0.00000 0.00000 -0.03172 0.00000 -0.56738
20 4PY 0.00000 -0.03172 0.00000 0.00000 0.00000
21 4PZ 0.00000 0.00000 0.00000 -0.12881 0.00000
22 5PX 0.00000 0.00000 -0.45959 0.00000 -0.31552
23 5PY 0.00000 -0.45959 0.00000 0.00000 0.00000
24 5PZ 0.00000 0.00000 0.00000 -1.01216 0.00000
25 6XX -0.69967 0.00000 0.00000 -0.72370 0.00000
26 6YY 0.69967 0.00000 0.00000 -0.72370 0.00000
27 6ZZ 0.00000 0.00000 0.00000 0.73545 0.00000
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.00000 0.00000 0.90133 0.00000 0.99855
30 6YZ 0.00000 0.90133 0.00000 0.00000 0.00000
31 3 H 1S 0.00000 0.00000 0.00000 0.08227 0.00000
32 2S 0.00000 0.00000 0.00000 0.09658 0.00000
33 3PX 0.00000 0.00000 -0.77090 0.00000 0.86400
34 3PY 0.00000 -0.77090 0.00000 0.00000 0.00000
35 3PZ 0.00000 0.00000 0.00000 0.62630 0.00000
31 32 33 34 35
(PI)--V (SG)--V (SG)--V (SG)--V (SG)--V
EIGENVALUES -- 2.46174 2.57219 2.63829 3.03059 4.61072
1 1 C 1S 0.00000 -0.01190 -0.11948 0.31939 0.43146
2 2S 0.00000 -0.59462 1.72070 -0.22185 0.83935
3 3S 0.00000 -1.95326 1.22616 -6.05291 -1.54742
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.26245 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 -1.63831 0.15186 0.58483 -0.08765
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.21656 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 -1.23963 -0.56373 -2.20971 -0.86858
10 6XX 0.00000 0.31622 -0.95116 1.14951 0.13454
11 6YY 0.00000 0.31622 -0.95116 1.14951 0.13454
12 6ZZ 0.00000 -0.22212 -0.14112 0.14831 4.48321
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 6YZ 1.52399 0.00000 0.00000 0.00000 0.00000
16 2 C 1S 0.00000 -0.03280 -0.24973 -0.35864 -0.36494
17 2S 0.00000 0.52732 0.55260 0.68258 -2.31288
18 3S 0.00000 2.56929 1.19387 6.33654 1.64928
19 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PY -0.56738 0.00000 0.00000 0.00000 0.00000
21 4PZ 0.00000 -0.96685 0.47642 0.00377 1.88975
22 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PY -0.31552 0.00000 0.00000 0.00000 0.00000
24 5PZ 0.00000 -1.19458 0.00631 -1.96862 -0.40943
25 6XX 0.00000 -0.54612 -0.63179 -1.27505 0.05755
26 6YY 0.00000 -0.54612 -0.63179 -1.27505 0.05755
27 6ZZ 0.00000 0.96315 -1.41774 -1.18050 -0.76970
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 6YZ 0.99855 0.00000 0.00000 0.00000 0.00000
31 3 H 1S 0.00000 -0.44984 -0.55617 0.47200 -3.02678
32 2S 0.00000 -0.55404 -0.68531 -0.02878 -0.06588
33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 3PY 0.86400 0.00000 0.00000 0.00000 0.00000
35 3PZ 0.00000 -0.86904 -0.69101 0.57873 -1.75673
ALPHA DENSITY MATRIX.
1 2 3 4 5
1 1 C 1S 1.03226
2 2S -0.05839 0.15148
3 3S -0.05310 0.10326 0.10171
4 4PX 0.00000 0.00000 0.00000 0.16819
5 4PY 0.00000 0.00000 0.00000 0.00000 0.16819
6 4PZ -0.00634 0.01268 -0.07190 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.10695 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10695
9 5PZ 0.00206 -0.00398 -0.00675 0.00000 0.00000
10 6XX -0.00089 -0.00395 -0.00264 0.00000 0.00000
11 6YY -0.00089 -0.00395 -0.00264 0.00000 0.00000
12 6ZZ -0.00467 0.00828 0.00660 0.00000 0.00000
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 6XZ 0.00000 0.00000 0.00000 0.01381 0.00000
15 6YZ 0.00000 0.00000 0.00000 0.00000 0.01381
16 2 C 1S 0.01254 -0.01968 -0.00387 0.00000 0.00000
17 2S -0.02354 0.03066 0.01229 0.00000 0.00000
18 3S 0.00230 -0.01914 -0.02268 0.00000 0.00000
19 4PX 0.00000 0.00000 0.00000 0.17072 0.00000
20 4PY 0.00000 0.00000 0.00000 0.00000 0.17072
21 4PZ 0.05649 -0.12351 -0.01575 0.00000 0.00000
22 5PX 0.00000 0.00000 0.00000 0.10111 0.00000
23 5PY 0.00000 0.00000 0.00000 0.00000 0.10111
24 5PZ 0.01777 -0.04310 0.00653 0.00000 0.00000
25 6XX 0.00067 -0.00128 -0.00009 0.00000 0.00000
26 6YY 0.00067 -0.00128 -0.00009 0.00000 0.00000
27 6ZZ -0.00279 0.00433 0.00411 0.00000 0.00000
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.00000 0.00000 0.00000 -0.01458 0.00000
30 6YZ 0.00000 0.00000 0.00000 0.00000 -0.01458
31 3 H 1S -0.04707 0.09133 0.12387 0.00000 0.00000
32 2S -0.00651 0.01304 0.03210 0.00000 0.00000
33 3PX 0.00000 0.00000 0.00000 0.00702 0.00000
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00702
35 3PZ -0.00651 0.01186 0.01201 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.21666
7 5PX 0.00000 0.06801
8 5PY 0.00000 0.00000 0.06801
9 5PZ 0.01056 0.00000 0.00000 0.00066
10 6XX -0.00038 0.00000 0.00000 0.00010 0.00011
11 6YY -0.00038 0.00000 0.00000 0.00010 0.00011
12 6ZZ -0.00167 0.00000 0.00000 -0.00033 -0.00021
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 6XZ 0.00000 0.00878 0.00000 0.00000 0.00000
15 6YZ 0.00000 0.00000 0.00878 0.00000 0.00000
16 2 C 1S -0.03663 0.00000 0.00000 0.00065 0.00016
17 2S 0.06406 0.00000 0.00000 0.00274 -0.00073
18 3S 0.06492 0.00000 0.00000 0.00430 0.00056
19 4PX 0.00000 0.10856 0.00000 0.00000 0.00000
20 4PY 0.00000 0.00000 0.10856 0.00000 0.00000
21 4PZ -0.16433 0.00000 0.00000 -0.00420 0.00328
22 5PX 0.00000 0.06430 0.00000 0.00000 0.00000
23 5PY 0.00000 0.00000 0.06430 0.00000 0.00000
24 5PZ -0.08161 0.00000 0.00000 -0.00261 0.00117
25 6XX -0.00302 0.00000 0.00000 -0.00013 0.00003
26 6YY -0.00302 0.00000 0.00000 -0.00013 0.00003
27 6ZZ 0.00076 0.00000 0.00000 -0.00006 -0.00010
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.00000 -0.00927 0.00000 0.00000 0.00000
30 6YZ 0.00000 0.00000 -0.00927 0.00000 0.00000
31 3 H 1S -0.15555 0.00000 0.00000 -0.01064 -0.00231
32 2S -0.05976 0.00000 0.00000 -0.00340 -0.00032
33 3PX 0.00000 0.00446 0.00000 0.00000 0.00000
34 3PY 0.00000 0.00000 0.00446 0.00000 0.00000
35 3PZ -0.00922 0.00000 0.00000 -0.00083 -0.00030
11 12 13 14 15
11 6YY 0.00011
12 6ZZ -0.00021 0.00049
13 6XY 0.00000 0.00000 0.00000
14 6XZ 0.00000 0.00000 0.00000 0.00113
15 6YZ 0.00000 0.00000 0.00000 0.00000 0.00113
16 2 C 1S 0.00016 0.00141 0.00000 0.00000 0.00000
17 2S -0.00073 0.00160 0.00000 0.00000 0.00000
18 3S 0.00056 -0.00120 0.00000 0.00000 0.00000
19 4PX 0.00000 0.00000 0.00000 0.01402 0.00000
20 4PY 0.00000 0.00000 0.00000 0.00000 0.01402
21 4PZ 0.00328 -0.00465 0.00000 0.00000 0.00000
22 5PX 0.00000 0.00000 0.00000 0.00830 0.00000
23 5PY 0.00000 0.00000 0.00000 0.00000 0.00830
24 5PZ 0.00117 -0.00124 0.00000 0.00000 0.00000
25 6XX 0.00003 -0.00006 0.00000 0.00000 0.00000
26 6YY 0.00003 -0.00006 0.00000 0.00000 0.00000
27 6ZZ -0.00010 0.00028 0.00000 0.00000 0.00000
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.00000 0.00000 0.00000 -0.00120 0.00000
30 6YZ 0.00000 0.00000 0.00000 0.00000 -0.00120
31 3 H 1S -0.00231 0.00682 0.00000 0.00000 0.00000
32 2S -0.00032 0.00140 0.00000 0.00000 0.00000
33 3PX 0.00000 0.00000 0.00000 0.00058 0.00000
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00058
35 3PZ -0.00030 0.00076 0.00000 0.00000 0.00000
16 17 18 19 20
16 2 C 1S 1.03600
17 2S -0.07908 0.21625
18 3S -0.09813 0.22085 0.24331
19 4PX 0.00000 0.00000 0.00000 0.17330
20 4PY 0.00000 0.00000 0.00000 0.00000 0.17330
21 4PZ -0.01913 0.08044 0.12806 0.00000 0.00000
22 5PX 0.00000 0.00000 0.00000 0.10264 0.00000
23 5PY 0.00000 0.00000 0.00000 0.00000 0.10264
24 5PZ -0.01873 0.06096 0.07980 0.00000 0.00000
25 6XX -0.00003 -0.00523 -0.00512 0.00000 0.00000
26 6YY -0.00003 -0.00523 -0.00512 0.00000 0.00000
27 6ZZ -0.01070 0.01855 0.01843 0.00000 0.00000
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.00000 0.00000 0.00000 -0.01480 0.00000
30 6YZ 0.00000 0.00000 0.00000 0.00000 -0.01480
31 3 H 1S 0.01047 -0.02140 -0.05484 0.00000 0.00000
32 2S 0.00637 -0.00854 -0.01384 0.00000 0.00000
33 3PX 0.00000 0.00000 0.00000 0.00712 0.00000
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00712
35 3PZ -0.00125 0.00063 -0.00342 0.00000 0.00000
21 22 23 24 25
21 4PZ 0.32697
22 5PX 0.00000 0.06079
23 5PY 0.00000 0.00000 0.06079
24 5PZ 0.16235 0.00000 0.00000 0.08446
25 6XX -0.00007 0.00000 0.00000 -0.00055 0.00014
26 6YY -0.00007 0.00000 0.00000 -0.00055 0.00014
27 6ZZ 0.00985 0.00000 0.00000 0.00703 -0.00041
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.00000 -0.00877 0.00000 0.00000 0.00000
30 6YZ 0.00000 0.00000 -0.00877 0.00000 0.00000
31 3 H 1S 0.04707 0.00000 0.00000 0.03617 0.00130
32 2S 0.03760 0.00000 0.00000 0.02125 0.00058
33 3PX 0.00000 0.00422 0.00000 0.00000 0.00000
34 3PY 0.00000 0.00000 0.00422 0.00000 0.00000
35 3PZ -0.00152 0.00000 0.00000 0.00086 0.00002
26 27 28 29 30
26 6YY 0.00014
27 6ZZ -0.00041 0.00174
28 6XY 0.00000 0.00000 0.00000
29 6XZ 0.00000 0.00000 0.00000 0.00126
30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00126
31 3 H 1S 0.00130 0.00292 0.00000 0.00000 0.00000
32 2S 0.00058 0.00082 0.00000 0.00000 0.00000
33 3PX 0.00000 0.00000 0.00000 -0.00061 0.00000
34 3PY 0.00000 0.00000 0.00000 0.00000 -0.00061
35 3PZ 0.00002 0.00043 0.00000 0.00000 0.00000
31 32 33 34 35
31 3 H 1S 0.17898
32 2S 0.05416 0.01850
33 3PX 0.00000 0.00000 0.00029
34 3PY 0.00000 0.00000 0.00000 0.00029
35 3PZ 0.01494 0.00394 0.00000 0.00000 0.00142
BETA DENSITY MATRIX.
1 2 3 4 5
1 1 C 1S 1.02959
2 2S -0.05155 0.13391
3 3S -0.05298 0.10293 0.10170
4 4PX 0.00000 0.00000 0.00000 0.16819
5 4PY 0.00000 0.00000 0.00000 0.00000 0.16819
6 4PZ 0.00247 -0.00995 -0.07232 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.10695 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10695
9 5PZ 0.00225 -0.00447 -0.00676 0.00000 0.00000
10 6XX -0.00108 -0.00347 -0.00263 0.00000 0.00000
11 6YY -0.00108 -0.00347 -0.00263 0.00000 0.00000
12 6ZZ -0.00444 0.00770 0.00659 0.00000 0.00000
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 6XZ 0.00000 0.00000 0.00000 0.01381 0.00000
15 6YZ 0.00000 0.00000 0.00000 0.00000 0.01381
16 2 C 1S 0.01854 -0.03510 -0.00416 0.00000 0.00000
17 2S -0.03961 0.07192 0.01305 0.00000 0.00000
18 3S -0.01722 0.03100 -0.02175 0.00000 0.00000
19 4PX 0.00000 0.00000 0.00000 0.17072 0.00000
20 4PY 0.00000 0.00000 0.00000 0.00000 0.17072
21 4PZ 0.02964 -0.05453 -0.01448 0.00000 0.00000
22 5PX 0.00000 0.00000 0.00000 0.10111 0.00000
23 5PY 0.00000 0.00000 0.00000 0.00000 0.10111
24 5PZ 0.00337 -0.00612 0.00722 0.00000 0.00000
25 6XX 0.00092 -0.00193 -0.00010 0.00000 0.00000
26 6YY 0.00092 -0.00193 -0.00010 0.00000 0.00000
27 6ZZ -0.00439 0.00844 0.00418 0.00000 0.00000
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.00000 0.00000 0.00000 -0.01458 0.00000
30 6YZ 0.00000 0.00000 0.00000 0.00000 -0.01458
31 3 H 1S -0.04986 0.09848 0.12400 0.00000 0.00000
32 2S -0.00888 0.01913 0.03222 0.00000 0.00000
33 3PX 0.00000 0.00000 0.00000 0.00702 0.00000
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00702
35 3PZ -0.00648 0.01179 0.01201 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.18752
7 5PX 0.00000 0.06801
8 5PY 0.00000 0.00000 0.06801
9 5PZ 0.00992 0.00000 0.00000 0.00065
10 6XX 0.00024 0.00000 0.00000 0.00011 0.00010
11 6YY 0.00024 0.00000 0.00000 0.00011 0.00010
12 6ZZ -0.00243 0.00000 0.00000 -0.00035 -0.00020
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 6XZ 0.00000 0.00878 0.00000 0.00000 0.00000
15 6YZ 0.00000 0.00000 0.00878 0.00000 0.00000
16 2 C 1S -0.05650 0.00000 0.00000 0.00022 0.00058
17 2S 0.11719 0.00000 0.00000 0.00391 -0.00185
18 3S 0.12949 0.00000 0.00000 0.00572 -0.00080
19 4PX 0.00000 0.10856 0.00000 0.00000 0.00000
20 4PY 0.00000 0.00000 0.10856 0.00000 0.00000
21 4PZ -0.07550 0.00000 0.00000 -0.00225 0.00140
22 5PX 0.00000 0.06430 0.00000 0.00000 0.00000
23 5PY 0.00000 0.00000 0.06430 0.00000 0.00000
24 5PZ -0.03399 0.00000 0.00000 -0.00156 0.00016
25 6XX -0.00386 0.00000 0.00000 -0.00015 0.00005
26 6YY -0.00386 0.00000 0.00000 -0.00015 0.00005
27 6ZZ 0.00606 0.00000 0.00000 0.00005 -0.00022
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.00000 -0.00927 0.00000 0.00000 0.00000
30 6YZ 0.00000 0.00000 -0.00927 0.00000 0.00000
31 3 H 1S -0.14634 0.00000 0.00000 -0.01044 -0.00250
32 2S -0.05193 0.00000 0.00000 -0.00323 -0.00049
33 3PX 0.00000 0.00446 0.00000 0.00000 0.00000
34 3PY 0.00000 0.00000 0.00446 0.00000 0.00000
35 3PZ -0.00931 0.00000 0.00000 -0.00083 -0.00030
11 12 13 14 15
11 6YY 0.00010
12 6ZZ -0.00020 0.00047
13 6XY 0.00000 0.00000 0.00000
14 6XZ 0.00000 0.00000 0.00000 0.00113
15 6YZ 0.00000 0.00000 0.00000 0.00000 0.00113
16 2 C 1S 0.00058 0.00090 0.00000 0.00000 0.00000
17 2S -0.00185 0.00297 0.00000 0.00000 0.00000
18 3S -0.00080 0.00047 0.00000 0.00000 0.00000
19 4PX 0.00000 0.00000 0.00000 0.01402 0.00000
20 4PY 0.00000 0.00000 0.00000 0.00000 0.01402
21 4PZ 0.00140 -0.00235 0.00000 0.00000 0.00000
22 5PX 0.00000 0.00000 0.00000 0.00830 0.00000
23 5PY 0.00000 0.00000 0.00000 0.00000 0.00830
24 5PZ 0.00016 -0.00001 0.00000 0.00000 0.00000
25 6XX 0.00005 -0.00008 0.00000 0.00000 0.00000
26 6YY 0.00005 -0.00008 0.00000 0.00000 0.00000
27 6ZZ -0.00022 0.00041 0.00000 0.00000 0.00000
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.00000 0.00000 0.00000 -0.00120 0.00000
30 6YZ 0.00000 0.00000 0.00000 0.00000 -0.00120
31 3 H 1S -0.00250 0.00706 0.00000 0.00000 0.00000
32 2S -0.00049 0.00161 0.00000 0.00000 0.00000
33 3PX 0.00000 0.00000 0.00000 0.00058 0.00000
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00058
35 3PZ -0.00030 0.00076 0.00000 0.00000 0.00000
16 17 18 19 20
16 2 C 1S 1.02245
17 2S -0.04286 0.11936
18 3S -0.05411 0.10310 0.10021
19 4PX 0.00000 0.00000 0.00000 0.17330
20 4PY 0.00000 0.00000 0.00000 0.00000 0.17330
21 4PZ 0.04143 -0.08154 -0.06880 0.00000 0.00000
22 5PX 0.00000 0.00000 0.00000 0.10264 0.00000
23 5PY 0.00000 0.00000 0.00000 0.00000 0.10264
24 5PZ 0.01374 -0.02587 -0.02573 0.00000 0.00000
25 6XX -0.00060 -0.00370 -0.00326 0.00000 0.00000
26 6YY -0.00060 -0.00370 -0.00326 0.00000 0.00000
27 6ZZ -0.00709 0.00889 0.00669 0.00000 0.00000
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.00000 0.00000 0.00000 -0.01480 0.00000
30 6YZ 0.00000 0.00000 0.00000 0.00000 -0.01480
31 3 H 1S 0.01675 -0.03819 -0.07524 0.00000 0.00000
32 2S 0.01171 -0.02283 -0.03120 0.00000 0.00000
33 3PX 0.00000 0.00000 0.00000 0.00712 0.00000
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00712
35 3PZ -0.00132 0.00081 -0.00321 0.00000 0.00000
21 22 23 24 25
21 4PZ 0.05616
22 5PX 0.00000 0.06079
23 5PY 0.00000 0.00000 0.06079
24 5PZ 0.01717 0.00000 0.00000 0.00663
25 6XX 0.00249 0.00000 0.00000 0.00082 0.00012
26 6YY 0.00249 0.00000 0.00000 0.00082 0.00012
27 6ZZ -0.00630 0.00000 0.00000 -0.00162 -0.00026
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.00000 -0.00877 0.00000 0.00000 0.00000
30 6YZ 0.00000 0.00000 -0.00877 0.00000 0.00000
31 3 H 1S 0.01900 0.00000 0.00000 0.02113 0.00156
32 2S 0.01371 0.00000 0.00000 0.00844 0.00080
33 3PX 0.00000 0.00422 0.00000 0.00000 0.00000
34 3PY 0.00000 0.00000 0.00422 0.00000 0.00000
35 3PZ -0.00123 0.00000 0.00000 0.00101 0.00001
26 27 28 29 30
26 6YY 0.00012
27 6ZZ -0.00026 0.00078
28 6XY 0.00000 0.00000 0.00000
29 6XZ 0.00000 0.00000 0.00000 0.00126
30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00126
31 3 H 1S 0.00156 0.00125 0.00000 0.00000 0.00000
32 2S 0.00080 -0.00060 0.00000 0.00000 0.00000
33 3PX 0.00000 0.00000 0.00000 -0.00061 0.00000
34 3PY 0.00000 0.00000 0.00000 0.00000 -0.00061
35 3PZ 0.00001 0.00045 0.00000 0.00000 0.00000
31 32 33 34 35
31 3 H 1S 0.17607
32 2S 0.05168 0.01639
33 3PX 0.00000 0.00000 0.00029
34 3PY 0.00000 0.00000 0.00000 0.00029
35 3PZ 0.01497 0.00397 0.00000 0.00000 0.00142
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06185
2 2S -0.02158 0.28538
3 3S -0.01905 0.16500 0.20342
4 4PX 0.00000 0.00000 0.00000 0.33638
5 4PY 0.00000 0.00000 0.00000 0.00000 0.33638
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.11353 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.11353
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6XX -0.00010 -0.00469 -0.00359 0.00000 0.00000
11 6YY -0.00010 -0.00469 -0.00359 0.00000 0.00000
12 6ZZ -0.00045 0.01012 0.00900 0.00000 0.00000
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 C 1S 0.00000 -0.00217 -0.00066 0.00000 0.00000
17 2S -0.00250 0.03011 0.01098 0.00000 0.00000
18 3S -0.00122 0.00514 -0.02955 0.00000 0.00000
19 4PX 0.00000 0.00000 0.00000 0.06059 0.00000
20 4PY 0.00000 0.00000 0.00000 0.00000 0.06059
21 4PZ -0.00658 0.06513 0.00790 0.00000 0.00000
22 5PX 0.00000 0.00000 0.00000 0.05781 0.00000
23 5PY 0.00000 0.00000 0.00000 0.00000 0.05781
24 5PZ -0.00295 0.02874 -0.00834 0.00000 0.00000
25 6XX 0.00001 -0.00053 -0.00007 0.00000 0.00000
26 6YY 0.00001 -0.00053 -0.00007 0.00000 0.00000
27 6ZZ -0.00124 0.00691 0.00411 0.00000 0.00000
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.00000 0.00000 0.00000 0.01082 0.00000
30 6YZ 0.00000 0.00000 0.00000 0.00000 0.01082
31 3 H 1S -0.00556 0.06792 0.11686 0.00000 0.00000
32 2S -0.00142 0.01555 0.04804 0.00000 0.00000
33 3PX 0.00000 0.00000 0.00000 0.00335 0.00000
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00335
35 3PZ -0.00144 0.00987 0.00588 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.40418
7 5PX 0.00000 0.13602
8 5PY 0.00000 0.00000 0.13602
9 5PZ 0.01087 0.00000 0.00000 0.00131
10 6XX 0.00000 0.00000 0.00000 0.00000 0.00020
11 6YY 0.00000 0.00000 0.00000 0.00000 0.00007
12 6ZZ 0.00000 0.00000 0.00000 0.00000 -0.00014
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 C 1S -0.00711 0.00000 0.00000 0.00012 0.00000
17 2S 0.06630 0.00000 0.00000 0.00389 -0.00042
18 3S 0.05077 0.00000 0.00000 0.00607 -0.00009
19 4PX 0.00000 0.06207 0.00000 0.00000 0.00000
20 4PY 0.00000 0.00000 0.06207 0.00000 0.00000
21 4PZ 0.09006 0.00000 0.00000 0.00044 -0.00089
22 5PX 0.00000 0.08729 0.00000 0.00000 0.00000
23 5PY 0.00000 0.00000 0.08729 0.00000 0.00000
24 5PZ 0.00781 0.00000 0.00000 -0.00064 -0.00067
25 6XX -0.00132 0.00000 0.00000 -0.00014 0.00002
26 6YY -0.00132 0.00000 0.00000 -0.00014 0.00001
27 6ZZ 0.00284 0.00000 0.00000 0.00000 -0.00010
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.00000 0.00450 0.00000 0.00000 0.00000
30 6YZ 0.00000 0.00000 0.00450 0.00000 0.00000
31 3 H 1S 0.12345 0.00000 0.00000 0.01187 -0.00096
32 2S 0.02327 0.00000 0.00000 0.00349 -0.00035
33 3PX 0.00000 0.00267 0.00000 0.00000 0.00000
34 3PY 0.00000 0.00000 0.00267 0.00000 0.00000
35 3PZ 0.00761 0.00000 0.00000 0.00001 -0.00012
11 12 13 14 15
11 6YY 0.00020
12 6ZZ -0.00014 0.00096
13 6XY 0.00000 0.00000 0.00000
14 6XZ 0.00000 0.00000 0.00000 0.00227
15 6YZ 0.00000 0.00000 0.00000 0.00000 0.00227
16 2 C 1S 0.00000 0.00040 0.00000 0.00000 0.00000
17 2S -0.00042 0.00247 0.00000 0.00000 0.00000
18 3S -0.00009 -0.00036 0.00000 0.00000 0.00000
19 4PX 0.00000 0.00000 0.00000 0.01040 0.00000
20 4PY 0.00000 0.00000 0.00000 0.00000 0.01040
21 4PZ -0.00089 0.00292 0.00000 0.00000 0.00000
22 5PX 0.00000 0.00000 0.00000 0.00403 0.00000
23 5PY 0.00000 0.00000 0.00000 0.00000 0.00403
24 5PZ -0.00067 0.00050 0.00000 0.00000 0.00000
25 6XX 0.00001 -0.00004 0.00000 0.00000 0.00000
26 6YY 0.00002 -0.00004 0.00000 0.00000 0.00000
27 6ZZ -0.00010 0.00030 0.00000 0.00000 0.00000
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.00000 0.00000 0.00000 0.00106 0.00000
30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00106
31 3 H 1S -0.00096 0.00844 0.00000 0.00000 0.00000
32 2S -0.00035 0.00152 0.00000 0.00000 0.00000
33 3PX 0.00000 0.00000 0.00000 -0.00054 0.00000
34 3PY 0.00000 0.00000 0.00000 0.00000 -0.00054
35 3PZ -0.00012 0.00053 0.00000 0.00000 0.00000
16 17 18 19 20
16 2 C 1S 2.05845
17 2S -0.02394 0.33561
18 3S -0.02734 0.25923 0.34352
19 4PX 0.00000 0.00000 0.00000 0.34659
20 4PY 0.00000 0.00000 0.00000 0.00000 0.34659
21 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PX 0.00000 0.00000 0.00000 0.10895 0.00000
23 5PY 0.00000 0.00000 0.00000 0.00000 0.10895
24 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 6XX -0.00003 -0.00565 -0.00572 0.00000 0.00000
26 6YY -0.00003 -0.00565 -0.00572 0.00000 0.00000
27 6ZZ -0.00087 0.01737 0.01715 0.00000 0.00000
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 3 H 1S 0.00001 -0.00068 -0.01116 0.00000 0.00000
32 2S 0.00031 -0.00379 -0.01262 0.00000 0.00000
33 3PX 0.00000 0.00000 0.00000 0.00004 0.00000
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00004
35 3PZ 0.00000 0.00002 -0.00054 0.00000 0.00000
21 22 23 24 25
21 4PZ 0.38313
22 5PX 0.00000 0.12158
23 5PY 0.00000 0.00000 0.12158
24 5PZ 0.09528 0.00000 0.00000 0.09109
25 6XX 0.00000 0.00000 0.00000 0.00000 0.00026
26 6YY 0.00000 0.00000 0.00000 0.00000 0.00009
27 6ZZ 0.00000 0.00000 0.00000 0.00000 -0.00022
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 3 H 1S -0.00138 0.00000 0.00000 -0.01321 0.00002
32 2S -0.00542 0.00000 0.00000 -0.01273 0.00014
33 3PX 0.00000 0.00043 0.00000 0.00000 0.00000
34 3PY 0.00000 0.00000 0.00043 0.00000 0.00000
35 3PZ 0.00007 0.00000 0.00000 -0.00034 0.00000
26 27 28 29 30
26 6YY 0.00026
27 6ZZ -0.00022 0.00252
28 6XY 0.00000 0.00000 0.00000
29 6XZ 0.00000 0.00000 0.00000 0.00253
30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00253
31 3 H 1S 0.00002 0.00021 0.00000 0.00000 0.00000
32 2S 0.00014 0.00004 0.00000 0.00000 0.00000
33 3PX 0.00000 0.00000 0.00000 0.00001 0.00000
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00001
35 3PZ 0.00000 0.00006 0.00000 0.00000 0.00000
31 32 33 34 35
31 3 H 1S 0.35504
32 2S 0.07249 0.03489
33 3PX 0.00000 0.00000 0.00059
34 3PY 0.00000 0.00000 0.00000 0.00059
35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00285
Gross orbital populations:
TOTAL ALPHA BETA SPIN
1 1 C 1S 1.99768 0.99890 0.99878 0.00013
2 2S 0.65568 0.33903 0.31665 0.02238
3 3S 0.50626 0.25307 0.25318 -0.00011
4 4PX 0.58248 0.29124 0.29124 0.00000
5 4PY 0.58248 0.29124 0.29124 0.00000
6 4PZ 0.77742 0.40608 0.37134 0.03474
7 5PX 0.40609 0.20305 0.20305 0.00000
8 5PY 0.40609 0.20305 0.20305 0.00000
9 5PZ 0.03714 0.01808 0.01906 -0.00098
10 6XX -0.01183 -0.00608 -0.00574 -0.00034
11 6YY -0.01183 -0.00608 -0.00574 -0.00034
12 6ZZ 0.03599 0.01802 0.01797 0.00005
13 6XY 0.00000 0.00000 0.00000 0.00000
14 6XZ 0.01722 0.00861 0.00861 0.00000
15 6YZ 0.01722 0.00861 0.00861 0.00000
16 2 C 1S 1.99714 0.99887 0.99826 0.00061
17 2S 0.68292 0.42036 0.26256 0.15780
18 3S 0.58746 0.39533 0.19213 0.20320
19 4PX 0.58864 0.29432 0.29432 0.00000
20 4PY 0.58864 0.29432 0.29432 0.00000
21 4PZ 0.62975 0.51588 0.11387 0.40201
22 5PX 0.38009 0.19005 0.19005 0.00000
23 5PY 0.38009 0.19005 0.19005 0.00000
24 5PZ 0.18387 0.17617 0.00770 0.16848
25 6XX -0.01317 -0.00757 -0.00560 -0.00197
26 6YY -0.01317 -0.00757 -0.00560 -0.00197
27 6ZZ 0.04875 0.02984 0.01891 0.01094
28 6XY 0.00000 0.00000 0.00000 0.00000
29 6XZ 0.01893 0.00946 0.00946 0.00000
30 6YZ 0.01893 0.00946 0.00946 0.00000
31 3 H 1S 0.72241 0.36316 0.35925 0.00392
32 2S 0.16321 0.08234 0.08087 0.00146
33 3PX 0.00655 0.00328 0.00328 0.00000
34 3PY 0.00655 0.00328 0.00328 0.00000
35 3PZ 0.02433 0.01217 0.01216 0.00000
Condensed to atoms (all electrons):
1 2 3
1 C 4.634833 0.919243 0.444004
2 C 0.919243 5.219501 -0.059878
3 H 0.444004 -0.059878 0.538928
Mulliken atomic charges:
1
1 C 0.001920
2 C -0.078866
3 H 0.076946
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.078866
2 C -0.078866
3 H 0.000000
Sum of Mulliken charges= 0.00000
Atomic-Atomic Spin Densities.
1 2 3
1 C 0.047428 0.007804 0.000296
2 C 0.007804 0.934598 -0.003317
3 H 0.000296 -0.003317 0.008408
Mulliken atomic spin densities:
1
1 C 0.055528
2 C 0.939085
3 H 0.005387
Sum of Mulliken spin densities= 1.00000
Electronic spatial extent (au): <R**2>= 49.3885
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.7447 Tot= 0.7447
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -12.8334 YY= -12.8334 ZZ= -7.9380
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.6318 YY= -1.6318 ZZ= 3.2636
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -4.5135 XYY= 0.0000
XXY= 0.0000 XXZ= -0.5099 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.5099 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -14.6424 YYYY= -14.6424 ZZZZ= -35.5376 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.8808 XXZZ= -9.7271 YYZZ= -9.7271
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.032531471843D+01 E-N=-2.179436435543D+02 KE= 7.596465821717D+01
Symmetry A1 KE= 7.166421322913D+01
Symmetry A2 KE= 1.251847281254D-51
Symmetry B1 KE= 2.150222494019D+00
Symmetry B2 KE= 2.150222494019D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SG)--O -11.28905 16.01354
2 (SG)--O -11.26180 16.01327
3 (SG)--O -1.02950 1.83829
4 (SG)--O -0.73153 1.22284
5 (PI)--O -0.41971 1.07511
6 (PI)--O -0.41971 1.07511
7 (SG)--O -0.18326 1.48833
8 (PI)--V 0.19537 1.00189
9 (PI)--V 0.19537 1.00189
10 (SG)--V 0.20534 0.59276
11 (SG)--V 0.42376 1.07678
12 (SG)--V 0.51778 1.13419
13 (PI)--V 0.64551 1.66542
14 (PI)--V 0.64551 1.66542
15 (SG)--V 0.75277 1.63015
16 (PI)--V 0.80367 2.26439
17 (PI)--V 0.80367 2.26439
18 (SG)--V 0.90360 1.65967
19 (DLTA)--V 1.23588 1.77278
20 (DLTA)--V 1.23588 1.77278
21 (SG)--V 1.26247 2.33402
22 (PI)--V 1.29170 1.95698
23 (PI)--V 1.29170 1.95698
24 (SG)--V 1.32557 2.50812
25 (DLTA)--V 1.66864 2.17626
26 (DLTA)--V 1.66864 2.17626
27 (PI)--V 1.81433 2.48590
28 (PI)--V 1.81433 2.48590
29 (SG)--V 2.00053 3.04043
30 (PI)--V 2.46174 3.22061
31 (PI)--V 2.46174 3.22061
32 (SG)--V 2.57219 5.01846
33 (SG)--V 2.63829 5.52949
34 (SG)--V 3.03059 6.90499
35 (SG)--V 4.61072 7.92694
Total kinetic energy from orbitals= 7.745298861090D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.16226 182.41462 65.09007 60.84697
2 C(13) 0.83446 938.08691 334.73272 312.91211
3 H(1) 0.00270 12.06532 4.30521 4.02456
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.077447 -0.077447 0.154894
2 Atom -0.421656 -0.421656 0.843311
3 Atom -0.010356 -0.010356 0.020711
--------------------------------------------------------
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 -0.0774 -10.393 -3.708 -3.467 1.0000 0.0000 0.0000
1 C(13) Bbb -0.0774 -10.393 -3.708 -3.467 0.0000 1.0000 0.0000
Bcc 0.1549 20.785 7.417 6.933 0.0000 0.0000 1.0000
Baa -0.4217 -56.582 -20.190 -18.874 1.0000 0.0000 0.0000
2 C(13) Bbb -0.4217 -56.582 -20.190 -18.874 0.0000 1.0000 0.0000
Bcc 0.8433 113.164 40.380 37.748 0.0000 0.0000 1.0000
Baa -0.0104 -5.525 -1.972 -1.843 0.0000 1.0000 0.0000
3 H(1) Bbb -0.0104 -5.525 -1.972 -1.843 1.0000 0.0000 0.0000
Bcc 0.0207 11.051 3.943 3.686 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Oct 29 17:46:33 2009, MaxMem= 104857600 cpu: 0.3
(Enter /usr/local/g03/l9999.exe)
1\1\GINC-LPQSV11\SP\ROHF\CC-pVDZ\C2H1(2)\SCEMAMA\29-Oct-2009\0\\#P CC-
PVDZ ROHF GFPRINT POP=FULL 6D 10F OUT=WFN\\titre\\0,2\C,0,0.,0.,0.5980
1\C,0,0.,0.,-0.59801\H,0,0.,0.,1.65962\\Version=AM64L-G03RevC.02\State
=2-SG\HF=-76.1419687\RMSD=8.827e-05\Dipole=0.,0.,0.2930001\PG=C*V [C*(
H1C1C1)]\\@
Writing a WFN file to c2h.wfn.
IN THE WOODS WE RETURN TO REASON AND FAITH.
-- EMERSON
Job cpu time: 0 days 0 hours 0 minutes 8.8 seconds.
File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 10 Scr= 1
Normal termination of Gaussian 03 at Thu Oct 29 17:46:34 2009.