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srDFT_G2/Ref/Molecules/g09/H3COH.out

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g09 output files
2019-03-26 09:43:27 +01:00
Entering Gaussian System, Link 0=g09
Input=H3COH.inp
Output=H3COH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39910.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39911.
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
25-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Mar 25 23:56:56 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
O 1 AB
H 1 AH3 2 H3AB
H 2 BH9 1 H9BA 3 180. 0
X 1 1. 2 BAH12 3 180. 0
H 1 AH1 5 H1AH2 2 90. 0
H 1 AH1 5 H1AH2 2 -90. 0
Variables:
AB 1.41527
AH1 1.10037
AH3 1.09348
BH9 0.96129
H1AH2 54.13726
BAH12 131.3151
H3AB 106.94071
H9BA 107.85114
NAtoms= 6 NQM= 6 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 4 5 6
IAtWgt= 12 16 1 1 1 1
AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Mon Mar 25 23:56:56 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.415268
3 1 0 1.046033 0.000000 -0.318621
4 1 0 -0.915011 0.000000 1.709947
5 1 0 -0.484190 -0.891768 -0.425597
6 1 0 -0.484190 0.891768 -0.425597
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 O 1.415268 0.000000
3 H 1.093482 2.024983 0.000000
4 H 1.939372 0.961292 2.821486 0.000000
5 H 1.100374 2.102017 1.774338 2.354019 0.000000
6 H 1.100374 2.102017 1.774338 2.354019 1.783537
6
6 H 0.000000
Stoichiometry CH4O
Framework group CS[SG(CH2O),X(H2)]
Deg. of freedom 8
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.046520 0.659015 0.000000
2 8 0 -0.046520 -0.756253 0.000000
3 1 0 -1.092552 0.977636 0.000000
4 1 0 0.868491 -1.050932 0.000000
5 1 0 0.437670 1.084612 0.891768
6 1 0 0.437670 1.084612 -0.891768
---------------------------------------------------------------------
Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672
Leave Link 202 at Mon Mar 25 23:56:56 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 4 primitive shells out of 64 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000
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 -0.087909850439 1.245358447892 0.000000000000
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 -0.087909850439 1.245358447892 0.000000000000
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 P 3 bf 4 - 6 -0.087909850439 1.245358447892 0.000000000000
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 -0.087909850439 1.245358447892 0.000000000000
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 14 -0.087909850439 1.245358447892 0.000000000000
0.5500000000D+00 0.1000000000D+01
Atom O2 Shell 7 S 7 bf 15 - 15 -0.087909850439 -1.429110438950 0.000000000000
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O2 Shell 8 S 7 bf 16 - 16 -0.087909850439 -1.429110438950 0.000000000000
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O2 Shell 9 S 1 bf 17 - 17 -0.087909850439 -1.429110438950 0.000000000000
0.3023000000D+00 0.1000000000D+01
Atom O2 Shell 10 P 3 bf 18 - 20 -0.087909850439 -1.429110438950 0.000000000000
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O2 Shell 11 P 1 bf 21 - 23 -0.087909850439 -1.429110438950 0.000000000000
0.2753000000D+00 0.1000000000D+01
Atom O2 Shell 12 D 1 bf 24 - 28 -0.087909850439 -1.429110438950 0.000000000000
0.1185000000D+01 0.1000000000D+01
Atom H3 Shell 13 S 3 bf 29 - 29 -2.064624975089 1.847465053989 0.000000000000
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 30 - 30 -2.064624975089 1.847465053989 0.000000000000
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 15 P 1 bf 31 - 33 -2.064624975089 1.847465053989 0.000000000000
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 16 S 3 bf 34 - 34 1.641210976726 -1.985973206028 0.000000000000
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 17 S 1 bf 35 - 35 1.641210976726 -1.985973206028 0.000000000000
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 18 P 1 bf 36 - 38 1.641210976726 -1.985973206028 0.000000000000
0.7270000000D+00 0.1000000000D+01
Atom H5 Shell 19 S 3 bf 39 - 39 0.827075952253 2.049620488145 1.685197975052
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H5 Shell 20 S 1 bf 40 - 40 0.827075952253 2.049620488145 1.685197975052
0.1220000000D+00 0.1000000000D+01
Atom H5 Shell 21 P 1 bf 41 - 43 0.827075952253 2.049620488145 1.685197975052
0.7270000000D+00 0.1000000000D+01
Atom H6 Shell 22 S 3 bf 44 - 44 0.827075952253 2.049620488145 -1.685197975052
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H6 Shell 23 S 1 bf 45 - 45 0.827075952253 2.049620488145 -1.685197975052
0.1220000000D+00 0.1000000000D+01
Atom H6 Shell 24 P 1 bf 46 - 48 0.827075952253 2.049620488145 -1.685197975052
0.7270000000D+00 0.1000000000D+01
There are 35 symmetry adapted cartesian basis functions of A' symmetry.
There are 15 symmetry adapted cartesian basis functions of A" symmetry.
There are 33 symmetry adapted basis functions of A' symmetry.
There are 15 symmetry adapted basis functions of A" symmetry.
48 basis functions, 94 primitive gaussians, 50 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 40.3119179814 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= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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 Mon Mar 25 23:56:56 2019, MaxMem= 33554432 cpu: 0.1
(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= 48 RedAO= T EigKep= 2.25D-02 NBF= 33 15
NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 33 15
Leave Link 302 at Mon Mar 25 23:56:57 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Mar 25 23:56:57 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -115.211863490677
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A")
Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A")
(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
(A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
(A') (A") (A') (A') (A") (A") (A') (A') (A')
The electronic state of the initial guess is 1-A'.
Leave Link 401 at Mon Mar 25 23:56:57 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1590936.
IVT= 26810 IEndB= 26810 NGot= 33554432 MDV= 32814745
LenX= 32814745 LenY= 32811804
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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -114.944392314133
DIIS: error= 4.33D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -114.944392314133 IErMin= 1 ErrMin= 4.33D-02
ErrMax= 4.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 1.34D-01
IDIUse=3 WtCom= 5.67D-01 WtEn= 4.33D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.605 Goal= None Shift= 0.000
GapD= 0.605 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=6.94D-03 MaxDP=9.67D-02 OVMax= 9.87D-02
Cycle 2 Pass 1 IDiag 1:
E= -115.029582071349 Delta-E= -0.085189757215 Rises=F Damp=F
DIIS: error= 1.87D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -115.029582071349 IErMin= 2 ErrMin= 1.87D-02
ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-02 BMatP= 1.34D-01
IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01
Coeff-Com: 0.271D+00 0.729D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.221D+00 0.779D+00
Gap= 0.646 Goal= None Shift= 0.000
RMSDP=2.51D-03 MaxDP=3.94D-02 DE=-8.52D-02 OVMax= 3.46D-02
Cycle 3 Pass 1 IDiag 1:
E= -115.048193797150 Delta-E= -0.018611725802 Rises=F Damp=F
DIIS: error= 3.52D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -115.048193797150 IErMin= 3 ErrMin= 3.52D-03
ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 2.57D-02
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02
Coeff-Com: -0.127D-01 0.139D+00 0.873D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.123D-01 0.134D+00 0.878D+00
Gap= 0.625 Goal= None Shift= 0.000
RMSDP=4.67D-04 MaxDP=9.08D-03 DE=-1.86D-02 OVMax= 8.05D-03
Cycle 4 Pass 1 IDiag 1:
E= -115.049062664438 Delta-E= -0.000868867288 Rises=F Damp=F
DIIS: error= 7.53D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -115.049062664438 IErMin= 4 ErrMin= 7.53D-04
ErrMax= 7.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-05 BMatP= 1.16D-03
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.53D-03
Coeff-Com: -0.962D-02 0.455D-02 0.195D+00 0.810D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.955D-02 0.452D-02 0.194D+00 0.811D+00
Gap= 0.626 Goal= None Shift= 0.000
RMSDP=1.23D-04 MaxDP=1.62D-03 DE=-8.69D-04 OVMax= 2.13D-03
Cycle 5 Pass 1 IDiag 1:
E= -115.049112628722 Delta-E= -0.000049964284 Rises=F Damp=F
DIIS: error= 2.01D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -115.049112628722 IErMin= 5 ErrMin= 2.01D-04
ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 5.21D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03
Coeff-Com: 0.104D-02-0.124D-01-0.732D-01-0.154D-02 0.109D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.103D-02-0.124D-01-0.731D-01-0.154D-02 0.109D+01
Gap= 0.627 Goal= None Shift= 0.000
RMSDP=4.48D-05 MaxDP=4.98D-04 DE=-5.00D-05 OVMax= 6.63D-04
Cycle 6 Pass 1 IDiag 1:
E= -115.049116864103 Delta-E= -0.000004235381 Rises=F Damp=F
DIIS: error= 3.29D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -115.049116864103 IErMin= 6 ErrMin= 3.29D-05
ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-08 BMatP= 2.73D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.332D-03 0.225D-03-0.293D-02-0.339D-01-0.955D-01 0.113D+01
Coeff: 0.332D-03 0.225D-03-0.293D-02-0.339D-01-0.955D-01 0.113D+01
Gap= 0.627 Goal= None Shift= 0.000
RMSDP=1.10D-05 MaxDP=1.17D-04 DE=-4.24D-06 OVMax= 1.89D-04
Cycle 7 Pass 1 IDiag 1:
E= -115.049117041616 Delta-E= -0.000000177513 Rises=F Damp=F
DIIS: error= 7.64D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -115.049117041616 IErMin= 7 ErrMin= 7.64D-06
ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 7.37D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.143D-03 0.352D-03 0.399D-02 0.886D-02-0.685D-02-0.364D+00
Coeff-Com: 0.136D+01
Coeff: -0.143D-03 0.352D-03 0.399D-02 0.886D-02-0.685D-02-0.364D+00
Coeff: 0.136D+01
Gap= 0.627 Goal= None Shift= 0.000
RMSDP=2.91D-06 MaxDP=4.16D-05 DE=-1.78D-07 OVMax= 6.29D-05
Cycle 8 Pass 1 IDiag 1:
E= -115.049117051493 Delta-E= -0.000000009877 Rises=F Damp=F
DIIS: error= 1.05D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -115.049117051493 IErMin= 8 ErrMin= 1.05D-06
ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 3.70D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.421D-04-0.124D-03-0.137D-02-0.275D-02 0.360D-02 0.125D+00
Coeff-Com: -0.565D+00 0.144D+01
Coeff: 0.421D-04-0.124D-03-0.137D-02-0.275D-02 0.360D-02 0.125D+00
Coeff: -0.565D+00 0.144D+01
Gap= 0.627 Goal= None Shift= 0.000
RMSDP=5.90D-07 MaxDP=6.53D-06 DE=-9.88D-09 OVMax= 1.20D-05
Cycle 9 Pass 1 IDiag 1:
E= -115.049117051808 Delta-E= -0.000000000315 Rises=F Damp=F
DIIS: error= 2.72D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -115.049117051808 IErMin= 9 ErrMin= 2.72D-07
ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 1.05D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.796D-05 0.252D-04 0.272D-03 0.487D-03-0.922D-03-0.233D-01
Coeff-Com: 0.114D+00-0.361D+00 0.127D+01
Coeff: -0.796D-05 0.252D-04 0.272D-03 0.487D-03-0.922D-03-0.233D-01
Coeff: 0.114D+00-0.361D+00 0.127D+01
Gap= 0.627 Goal= None Shift= 0.000
RMSDP=5.50D-08 MaxDP=6.17D-07 DE=-3.15D-10 OVMax= 1.17D-06
Cycle 10 Pass 1 IDiag 1:
E= -115.049117051813 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 5.95D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -115.049117051813 IErMin=10 ErrMin= 5.95D-08
ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-14 BMatP= 1.84D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.417D-06 0.965D-06 0.113D-04 0.388D-04-0.143D-04-0.119D-02
Coeff-Com: 0.414D-02 0.288D-04-0.227D+00 0.122D+01
Coeff: -0.417D-06 0.965D-06 0.113D-04 0.388D-04-0.143D-04-0.119D-02
Coeff: 0.414D-02 0.288D-04-0.227D+00 0.122D+01
Gap= 0.627 Goal= None Shift= 0.000
RMSDP=1.28D-08 MaxDP=1.36D-07 DE=-4.69D-12 OVMax= 2.64D-07
Cycle 11 Pass 1 IDiag 1:
E= -115.049117051813 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 9.61D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -115.049117051813 IErMin=11 ErrMin= 9.61D-09
ErrMax= 9.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-15 BMatP= 9.59D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.468D-06-0.153D-05-0.159D-04-0.295D-04 0.487D-04 0.139D-02
Coeff-Com: -0.660D-02 0.199D-01-0.482D-01-0.113D+00 0.115D+01
Coeff: 0.468D-06-0.153D-05-0.159D-04-0.295D-04 0.487D-04 0.139D-02
Coeff: -0.660D-02 0.199D-01-0.482D-01-0.113D+00 0.115D+01
Gap= 0.627 Goal= None Shift= 0.000
RMSDP=2.68D-09 MaxDP=2.58D-08 DE=-2.27D-13 OVMax= 3.91D-08
SCF Done: E(ROHF) = -115.049117052 A.U. after 11 cycles
NFock= 11 Conv=0.27D-08 -V/T= 2.0011
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.149251374342D+02 PE=-3.518091593661D+02 EE= 8.152298689871D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:56:57 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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 1.06D-04
Largest core mixing into a valence orbital is 4.03D-05
Largest valence mixing into a core orbital is 1.06D-04
Largest core mixing into a valence orbital is 4.03D-05
Range of M.O.s used for correlation: 3 48
NBasis= 48 NAE= 9 NBE= 9 NFC= 2 NFV= 0
NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39
Singles contribution to E2= -0.1365853016D-15
Leave Link 801 at Mon Mar 25 23:56:58 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 33334360
LASXX= 151259 LTotXX= 151259 LenRXX= 317498
LTotAB= 166239 MaxLAS= 355488 LenRXY= 0
NonZer= 468757 LenScr= 1310720 LnRSAI= 355488
LnScr1= 1048576 LExtra= 0 Total= 3032282
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 7 LenV= 33334360
LASXX= 151259 LTotXX= 151259 LenRXX= 271093
LTotAB= 119834 MaxLAS= 355488 LenRXY= 0
NonZer= 422352 LenScr= 1179648 LnRSAI= 355488
LnScr1= 1048576 LExtra= 0 Total= 2854805
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1135754418D-01 E2= -0.3996419094D-01
alpha-beta T2 = 0.7409986582D-01 E2= -0.2587528790D+00
beta-beta T2 = 0.1135754418D-01 E2= -0.3996419094D-01
ANorm= 0.1047289336D+01
E2 = -0.3386812609D+00 EUMP2 = -0.11538779831274D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.11504911705D+03 E(PMP2)= -0.11538779831D+03
Leave Link 804 at Mon Mar 25 23:56:58 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1534200.
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= 1176 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= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.24183327D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 5.5103631D-02 conv= 1.00D-05.
RLE energy= -0.3341445252
E3= -0.19584995D-01 EROMP3= -0.11540738331D+03
E4(SDQ)= -0.49216684D-02 ROMP4(SDQ)= -0.11541230498D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.33408293 E(Corr)= -115.38319998
NORM(A)= 0.10458937D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.1870225D-01 conv= 1.00D-05.
RLE energy= -0.3367859987
DE(Corr)= -0.35321267 E(CORR)= -115.40232972 Delta=-1.91D-02
NORM(A)= 0.10466459D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.7417569D-01 conv= 1.00D-05.
RLE energy= -0.3522545957
DE(Corr)= -0.35428671 E(CORR)= -115.40340376 Delta=-1.07D-03
NORM(A)= 0.10522270D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.6906473D-01 conv= 1.00D-05.
RLE energy= -0.3716627099
DE(Corr)= -0.35938562 E(CORR)= -115.40850267 Delta=-5.10D-03
NORM(A)= 0.10619034D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.1615291D-01 conv= 1.00D-05.
RLE energy= -0.3627410226
DE(Corr)= -0.36642734 E(CORR)= -115.41554439 Delta=-7.04D-03
NORM(A)= 0.10572617D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.2832112D-02 conv= 1.00D-05.
RLE energy= -0.3635935366
DE(Corr)= -0.36327850 E(CORR)= -115.41239555 Delta= 3.15D-03
NORM(A)= 0.10577100D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 8.0224633D-04 conv= 1.00D-05.
RLE energy= -0.3635893325
DE(Corr)= -0.36359117 E(CORR)= -115.41270822 Delta=-3.13D-04
NORM(A)= 0.10577110D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.7352035D-04 conv= 1.00D-05.
RLE energy= -0.3635893013
DE(Corr)= -0.36359030 E(CORR)= -115.41270736 Delta= 8.63D-07
NORM(A)= 0.10577111D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 8.9429032D-05 conv= 1.00D-05.
RLE energy= -0.3635892485
DE(Corr)= -0.36358894 E(CORR)= -115.41270599 Delta= 1.37D-06
NORM(A)= 0.10577116D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.3962029D-05 conv= 1.00D-05.
RLE energy= -0.3635892420
DE(Corr)= -0.36358924 E(CORR)= -115.41270630 Delta=-3.09D-07
NORM(A)= 0.10577117D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.1999779D-05 conv= 1.00D-05.
RLE energy= -0.3635892613
DE(Corr)= -0.36358922 E(CORR)= -115.41270627 Delta= 2.08D-08
NORM(A)= 0.10577118D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.4941848D-06 conv= 1.00D-05.
RLE energy= -0.3635892724
DE(Corr)= -0.36358927 E(CORR)= -115.41270632 Delta=-4.47D-08
NORM(A)= 0.10577118D+01
CI/CC converged in 12 iterations to DelEn=-4.47D-08 Conv= 1.00D-07 ErrA1= 3.49D-06 Conv= 1.00D-05
Largest amplitude= 2.63D-02
Time for triples= 14.11 seconds.
T4(CCSD)= -0.80463731D-02
T5(CCSD)= 0.29165169D-03
CCSD(T)= -0.11542046104D+03
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:57:39 2019, MaxMem= 33554432 cpu: 19.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A")
Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A")
(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
(A") (A") (A') (A') (A") (A') (A') (A') (A") (A')
(A') (A") (A') (A') (A") (A") (A') (A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -20.55092 -11.27607 -1.35173 -0.91968 -0.68386
Alpha occ. eigenvalues -- -0.61263 -0.58611 -0.49570 -0.44232
Alpha virt. eigenvalues -- 0.18434 0.22346 0.26680 0.26742 0.36530
Alpha virt. eigenvalues -- 0.62748 0.64360 0.72895 0.80368 0.85821
Alpha virt. eigenvalues -- 0.89621 0.89880 1.11495 1.14936 1.16759
Alpha virt. eigenvalues -- 1.27519 1.32914 1.45143 1.59358 1.65877
Alpha virt. eigenvalues -- 1.67611 1.86375 1.90389 1.93416 1.94395
Alpha virt. eigenvalues -- 2.01049 2.13269 2.28936 2.35992 2.39750
Alpha virt. eigenvalues -- 2.50937 2.73916 2.74622 2.77059 3.30518
Alpha virt. eigenvalues -- 3.39843 3.43792 3.60097 4.08832
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -20.55092 -11.27607 -1.35173 -0.91968 -0.68386
1 1 C 1S -0.00001 0.99733 -0.06789 -0.17043 -0.02019
2 2S 0.00003 0.01782 0.13289 0.35505 0.03762
3 3S 0.00245 -0.00720 0.03720 0.21449 0.03697
4 4PX 0.00002 0.00007 0.00562 -0.01625 0.19309
5 4PY -0.00030 -0.00057 -0.10353 0.05495 0.19687
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00003 -0.00004 0.00859 0.00233 0.09193
8 5PY -0.00107 -0.00055 -0.01466 0.02926 0.07441
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00010 -0.00001 -0.01515 -0.00109 0.01931
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00014 0.00000 -0.02561 0.00175 0.01983
14 6D-2 -0.00005 0.00000 -0.00582 0.00353 -0.01511
15 2 O 1S 0.99714 -0.00007 -0.20240 0.05721 0.03869
16 2S 0.01573 0.00042 0.42368 -0.13024 -0.08633
17 3S -0.00469 -0.00058 0.41549 -0.12626 -0.17755
18 4PX 0.00136 -0.00002 0.05795 -0.07818 0.37930
19 4PY 0.00090 0.00025 0.05330 0.17300 -0.17988
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -0.00042 -0.00029 -0.00495 -0.01364 0.19300
22 5PY -0.00151 -0.00062 0.03390 0.09811 -0.07913
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00007 0.00021 -0.00643 -0.00394 -0.00400
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00022 0.00015 -0.00389 -0.01375 0.01849
28 6D-2 -0.00008 0.00001 -0.00020 0.00401 0.00327
29 3 H 1S -0.00032 0.00012 0.03698 0.19442 -0.06346
30 2S -0.00016 0.00125 0.00594 0.03099 -0.01112
31 3PX -0.00007 -0.00025 0.00614 0.02450 -0.00335
32 3PY 0.00010 0.00014 -0.00412 -0.00471 0.00359
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 4 H 1S -0.00002 0.00033 0.17380 -0.15317 0.30752
35 2S 0.00008 0.00021 0.00604 -0.02078 0.06913
36 3PX 0.00069 -0.00008 -0.03460 0.02364 -0.03436
37 3PY -0.00011 0.00031 0.01390 -0.00532 0.01449
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 5 H 1S -0.00031 0.00012 0.03542 0.18472 0.14483
40 2S -0.00011 0.00132 0.00302 0.02570 0.03543
41 3PX 0.00002 0.00012 -0.00327 -0.01142 -0.00160
42 3PY 0.00015 0.00015 -0.00536 -0.00810 -0.00017
43 3PZ 0.00003 0.00022 -0.00610 -0.01958 -0.01316
44 6 H 1S -0.00031 0.00012 0.03542 0.18472 0.14483
45 2S -0.00011 0.00132 0.00302 0.02570 0.03543
46 3PX 0.00002 0.00012 -0.00327 -0.01142 -0.00160
47 3PY 0.00015 0.00015 -0.00536 -0.00810 -0.00017
48 3PZ -0.00003 -0.00022 0.00610 0.01958 0.01316
6 7 8 9 10
O O O O V
Eigenvalues -- -0.61263 -0.58611 -0.49570 -0.44232 0.18434
1 1 C 1S 0.00000 -0.00193 -0.00782 0.00000 -0.08454
2 2S 0.00000 0.00985 0.02451 0.00000 0.02427
3 3S 0.00000 -0.00652 -0.01543 0.00000 1.72890
4 4PX 0.00000 0.25138 -0.30690 0.00000 0.03370
5 4PY 0.00000 -0.28271 -0.11657 0.00000 0.14411
6 4PZ 0.36566 0.00000 0.00000 -0.23762 0.00000
7 5PX 0.00000 0.13189 -0.11533 0.00000 0.11294
8 5PY 0.00000 -0.10478 -0.00903 0.00000 0.34344
9 5PZ 0.15408 0.00000 0.00000 -0.08154 0.00000
10 6D 0 0.00000 -0.01077 -0.02113 0.00000 0.00157
11 6D+1 0.01797 0.00000 0.00000 -0.01418 0.00000
12 6D-1 -0.00506 0.00000 0.00000 -0.04073 0.00000
13 6D+2 0.00000 -0.03919 0.00337 0.00000 -0.00541
14 6D-2 0.00000 -0.00260 -0.03169 0.00000 0.00013
15 2 O 1S 0.00000 0.02706 0.04578 0.00000 -0.04572
16 2S 0.00000 -0.06051 -0.10059 0.00000 0.05649
17 3S 0.00000 -0.10928 -0.21488 0.00000 0.47787
18 4PX 0.00000 0.11404 0.34832 0.00000 0.12391
19 4PY 0.00000 0.39761 0.19034 0.00000 -0.04941
20 4PZ 0.34338 0.00000 0.00000 0.53538 0.00000
21 5PX 0.00000 0.09475 0.24038 0.00000 0.23844
22 5PY 0.00000 0.25675 0.16957 0.00000 -0.18127
23 5PZ 0.23539 0.00000 0.00000 0.43458 0.00000
24 6D 0 0.00000 -0.00761 -0.01114 0.00000 -0.00576
25 6D+1 0.00792 0.00000 0.00000 0.01117 0.00000
26 6D-1 0.01354 0.00000 0.00000 0.00430 0.00000
27 6D+2 0.00000 -0.01146 0.00528 0.00000 0.00592
28 6D-2 0.00000 0.01719 0.00105 0.00000 -0.00145
29 3 H 1S 0.00000 -0.26990 0.27753 0.00000 -0.01717
30 2S 0.00000 -0.08840 0.12768 0.00000 -0.55034
31 3PX 0.00000 -0.01842 0.01221 0.00000 -0.00640
32 3PY 0.00000 -0.00036 -0.00978 0.00000 0.00947
33 3PZ 0.01131 0.00000 0.00000 -0.00874 0.00000
34 4 H 1S 0.00000 -0.06274 0.20075 0.00000 -0.03809
35 2S 0.00000 -0.05011 0.05569 0.00000 -0.85500
36 3PX 0.00000 0.01206 -0.01196 0.00000 0.01741
37 3PY 0.00000 0.01647 0.01720 0.00000 -0.00476
38 3PZ 0.01605 0.00000 0.00000 0.02671 0.00000
39 5 H 1S 0.24180 0.00708 -0.16684 -0.22863 -0.01012
40 2S 0.08956 -0.00138 -0.09369 -0.13180 -0.84602
41 3PX -0.01091 0.00599 -0.00473 0.00732 0.00280
42 3PY -0.00743 -0.00662 0.00106 0.00615 0.01127
43 3PZ -0.01011 -0.00067 0.01251 0.00587 0.01062
44 6 H 1S -0.24180 0.00708 -0.16684 0.22863 -0.01012
45 2S -0.08956 -0.00138 -0.09369 0.13180 -0.84602
46 3PX 0.01091 0.00599 -0.00473 -0.00732 0.00280
47 3PY 0.00743 -0.00662 0.00106 -0.00615 0.01127
48 3PZ -0.01011 0.00067 -0.01251 0.00587 -0.01062
11 12 13 14 15
V V V V V
Eigenvalues -- 0.22346 0.26680 0.26742 0.36530 0.62748
1 1 C 1S -0.08854 0.00000 -0.01242 0.04932 -0.00111
2 2S 0.09553 0.00000 0.01174 -0.03548 0.00198
3 3S 1.45544 0.00000 0.14419 -0.73631 -0.00070
4 4PX -0.05357 0.00000 0.31308 0.01802 -0.25009
5 4PY 0.00369 0.00000 -0.02148 0.19176 -0.04493
6 4PZ 0.00000 -0.33509 0.00000 0.00000 0.00000
7 5PX -0.26139 0.00000 1.37788 0.18053 1.28564
8 5PY 0.21461 0.00000 -0.10824 1.66111 0.08152
9 5PZ 0.00000 -1.38778 0.00000 0.00000 0.00000
10 6D 0 0.00266 0.00000 0.01403 -0.00132 -0.11828
11 6D+1 0.00000 -0.01741 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.01906 0.00000 0.00000 0.00000
13 6D+2 0.01958 0.00000 -0.00573 -0.00552 0.10125
14 6D-2 0.00257 0.00000 0.01148 0.00301 -0.06884
15 2 O 1S 0.05959 0.00000 0.01907 -0.05938 -0.01607
16 2S -0.05905 0.00000 -0.01760 0.04037 0.04829
17 3S -0.69480 0.00000 -0.23542 0.87681 0.11710
18 4PX -0.15665 0.00000 -0.06723 -0.08782 -0.04309
19 4PY -0.02872 0.00000 -0.04803 0.27619 -0.09874
20 4PZ 0.00000 0.05360 0.00000 0.00000 0.00000
21 5PX -0.31195 0.00000 -0.20951 -0.23417 -0.21616
22 5PY 0.01896 0.00000 -0.08477 0.81942 -0.01201
23 5PZ 0.00000 0.18518 0.00000 0.00000 0.00000
24 6D 0 0.00360 0.00000 0.00137 -0.00523 0.00252
25 6D+1 0.00000 0.00532 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00796 0.00000 0.00000 0.00000
27 6D+2 -0.01365 0.00000 -0.00226 -0.01083 -0.01651
28 6D-2 -0.00121 0.00000 0.00944 0.00513 0.01676
29 3 H 1S -0.00523 0.00000 0.04522 -0.07867 0.78784
30 2S -1.08297 0.00000 2.05287 0.19586 -0.03868
31 3PX -0.01907 0.00000 0.02337 0.00598 -0.03531
32 3PY -0.00528 0.00000 -0.01434 -0.00072 0.00305
33 3PZ 0.00000 -0.00106 0.00000 0.00000 0.00000
34 4 H 1S 0.06154 0.00000 -0.00419 -0.00052 -0.12813
35 2S 1.15364 0.00000 0.15253 0.88841 -0.13665
36 3PX -0.02813 0.00000 -0.00938 -0.00442 -0.02999
37 3PY -0.00188 0.00000 0.00524 0.00154 0.06571
38 3PZ 0.00000 0.00889 0.00000 0.00000 0.00000
39 5 H 1S 0.00042 0.00632 -0.01630 -0.09229 -0.39507
40 2S -0.59816 1.84343 -1.05351 -0.34506 0.03363
41 3PX 0.00932 -0.00876 0.00722 0.00086 0.04028
42 3PY -0.00633 -0.01338 0.00473 0.01065 -0.00505
43 3PZ 0.00733 -0.01917 0.01042 -0.00450 -0.03476
44 6 H 1S 0.00042 -0.00632 -0.01630 -0.09229 -0.39507
45 2S -0.59816 -1.84343 -1.05351 -0.34506 0.03363
46 3PX 0.00932 0.00876 0.00722 0.00086 0.04028
47 3PY -0.00633 0.01338 0.00473 0.01065 -0.00505
48 3PZ -0.00733 -0.01917 -0.01042 0.00450 0.03476
16 17 18 19 20
V V V V V
Eigenvalues -- 0.64360 0.72895 0.80368 0.85821 0.89621
1 1 C 1S 0.00000 -0.03767 -0.00201 0.00000 -0.01989
2 2S 0.00000 0.45838 -0.00895 0.00000 0.26193
3 3S 0.00000 -0.26429 0.05714 0.00000 -0.41662
4 4PX 0.00000 0.16836 -0.51245 0.00000 -0.66406
5 4PY 0.00000 -0.89336 -0.30773 0.00000 0.06907
6 4PZ -0.23934 0.00000 0.00000 -0.86519 0.00000
7 5PX 0.00000 -0.43724 1.32291 0.00000 1.32813
8 5PY 0.00000 1.19788 0.39817 0.00000 -0.11404
9 5PZ 1.35852 0.00000 0.00000 1.86029 0.00000
10 6D 0 0.00000 0.06799 0.14084 0.00000 0.17109
11 6D+1 -0.14795 0.00000 0.00000 0.22927 0.00000
12 6D-1 -0.05459 0.00000 0.00000 0.24944 0.00000
13 6D+2 0.00000 0.11754 0.04070 0.00000 -0.21504
14 6D-2 0.00000 -0.02551 0.22428 0.00000 0.05699
15 2 O 1S 0.00000 0.01007 0.02390 0.00000 -0.01245
16 2S 0.00000 -0.17376 -0.13842 0.00000 0.09700
17 3S 0.00000 0.63110 0.31820 0.00000 -0.21561
18 4PX 0.00000 0.03796 -0.21616 0.00000 0.27264
19 4PY 0.00000 -0.28988 -0.09981 0.00000 -0.04400
20 4PZ -0.17394 0.00000 0.00000 0.01130 0.00000
21 5PX 0.00000 0.21692 -0.26468 0.00000 -0.11600
22 5PY 0.00000 -0.00176 0.18745 0.00000 -0.12866
23 5PZ -0.23657 0.00000 0.00000 -0.14800 0.00000
24 6D 0 0.00000 -0.03289 -0.05686 0.00000 0.04098
25 6D+1 -0.00970 0.00000 0.00000 -0.00186 0.00000
26 6D-1 0.00970 0.00000 0.00000 -0.02662 0.00000
27 6D+2 0.00000 -0.07626 0.02826 0.00000 -0.04610
28 6D-2 0.00000 0.00288 -0.06116 0.00000 0.02504
29 3 H 1S 0.00000 -0.13173 -0.05575 0.00000 -0.41935
30 2S 0.00000 -0.28546 1.01287 0.00000 1.53504
31 3PX 0.00000 -0.04941 0.10111 0.00000 0.27088
32 3PY 0.00000 -0.01874 -0.11362 0.00000 -0.07255
33 3PZ 0.06585 0.00000 0.00000 -0.06212 0.00000
34 4 H 1S 0.00000 -0.38046 0.87503 0.00000 -0.61860
35 2S 0.00000 0.41915 -0.65712 0.00000 0.41093
36 3PX 0.00000 -0.04521 0.17487 0.00000 -0.20159
37 3PY 0.00000 -0.10961 -0.10091 0.00000 0.06816
38 3PZ -0.01118 0.00000 0.00000 0.02372 0.00000
39 5 H 1S -0.69238 -0.11500 0.12267 0.25261 -0.02490
40 2S -0.04337 0.01005 -0.61166 -1.51673 -0.47232
41 3PX -0.03944 0.01323 0.04244 0.12550 -0.03661
42 3PY -0.01328 -0.05580 0.05026 0.11827 0.02228
43 3PZ -0.00032 0.01915 0.10163 0.16991 0.05683
44 6 H 1S 0.69238 -0.11500 0.12267 -0.25261 -0.02490
45 2S 0.04337 0.01005 -0.61166 1.51673 -0.47232
46 3PX 0.03944 0.01323 0.04244 -0.12550 -0.03661
47 3PY 0.01328 -0.05580 0.05026 -0.11827 0.02228
48 3PZ -0.00032 -0.01915 -0.10163 0.16991 -0.05683
21 22 23 24 25
V V V V V
Eigenvalues -- 0.89880 1.11495 1.14936 1.16759 1.27519
1 1 C 1S 0.08492 -0.00406 0.00000 -0.09358 -0.01833
2 2S -0.66404 -0.10493 0.00000 -1.61326 -0.30941
3 3S 0.84568 0.03712 0.00000 4.65197 -0.37221
4 4PX -0.09790 -0.09212 0.00000 -0.02015 0.10097
5 4PY -0.18167 0.10856 0.00000 -0.25954 0.23763
6 4PZ 0.00000 0.00000 0.01461 0.00000 0.00000
7 5PX 0.13924 0.13756 0.00000 0.04250 -0.33256
8 5PY 0.42481 -0.02377 0.00000 0.37115 0.85985
9 5PZ 0.00000 0.00000 -0.10465 0.00000 0.00000
10 6D 0 0.12131 0.24888 0.00000 -0.01863 0.18879
11 6D+1 0.00000 0.00000 -0.32100 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.29823 0.00000 0.00000
13 6D+2 0.06407 -0.02935 0.00000 -0.03350 0.37988
14 6D-2 0.01138 -0.26713 0.00000 -0.13644 0.08460
15 2 O 1S -0.03555 -0.02311 0.00000 0.05048 -0.04564
16 2S 0.17863 -0.00304 0.00000 -0.27634 0.26058
17 3S 0.02528 0.49394 0.00000 -0.47649 0.14395
18 4PX 0.09233 -0.53013 0.00000 0.14715 0.02575
19 4PY 0.11862 -0.15124 0.00000 0.00326 -0.72628
20 4PZ 0.00000 0.00000 0.55844 0.00000 0.00000
21 5PX 0.01990 0.79410 0.00000 -0.32157 -0.26927
22 5PY 0.11259 0.09652 0.00000 -0.59881 1.63611
23 5PZ 0.00000 0.00000 -0.45633 0.00000 0.00000
24 6D 0 0.02279 -0.00057 0.00000 0.01716 0.02936
25 6D+1 0.00000 0.00000 -0.01292 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.02803 0.00000 0.00000
27 6D+2 -0.02576 0.02290 0.00000 0.03162 0.00424
28 6D-2 0.02073 0.00984 0.00000 0.02439 0.00362
29 3 H 1S 0.50816 -0.01372 0.00000 -0.56510 -0.18627
30 2S -0.33387 0.17166 0.00000 -0.80081 -0.25450
31 3PX -0.14470 0.09014 0.00000 -0.06021 -0.05743
32 3PY 0.01852 0.25249 0.00000 0.05392 -0.13952
33 3PZ 0.00000 0.00000 0.22769 0.00000 0.00000
34 4 H 1S -0.41533 -0.28692 0.00000 0.16567 0.03176
35 2S 0.53829 -0.32890 0.00000 -0.24518 0.84594
36 3PX -0.10861 0.28503 0.00000 0.02915 -0.20098
37 3PY 0.02285 0.00259 0.00000 0.23178 0.11045
38 3PZ 0.00000 0.00000 -0.00462 0.00000 0.00000
39 5 H 1S 0.62290 -0.05587 0.05523 -0.50101 -0.07688
40 2S -0.74482 -0.03939 0.07473 -0.79670 -0.10026
41 3PX 0.08482 -0.12184 -0.16400 0.00129 -0.00729
42 3PY 0.03136 -0.12689 0.23368 0.07350 -0.02234
43 3PZ 0.18718 0.13451 -0.02114 0.06445 -0.01550
44 6 H 1S 0.62290 -0.05587 -0.05523 -0.50101 -0.07688
45 2S -0.74482 -0.03939 -0.07473 -0.79670 -0.10026
46 3PX 0.08482 -0.12184 0.16400 0.00129 -0.00729
47 3PY 0.03136 -0.12689 -0.23368 0.07350 -0.02234
48 3PZ -0.18718 -0.13451 -0.02114 -0.06445 0.01550
26 27 28 29 30
V V V V V
Eigenvalues -- 1.32914 1.45143 1.59358 1.65877 1.67611
1 1 C 1S 0.00000 -0.04162 0.00000 0.01731 0.00000
2 2S 0.00000 -0.76738 0.00000 0.38677 0.00000
3 3S 0.00000 1.92637 0.00000 -0.52752 0.00000
4 4PX 0.00000 -0.08851 0.00000 0.01330 0.00000
5 4PY 0.00000 0.15888 0.00000 -0.15309 0.00000
6 4PZ 0.10886 0.00000 0.01202 0.00000 -0.00437
7 5PX 0.00000 -0.32330 0.00000 -0.27360 0.00000
8 5PY 0.00000 -0.33101 0.00000 -0.29772 0.00000
9 5PZ -0.65506 0.00000 0.47741 0.00000 0.00981
10 6D 0 0.00000 -0.04811 0.00000 -0.19927 0.00000
11 6D+1 -0.11324 0.00000 0.22127 0.00000 -0.00682
12 6D-1 0.44929 0.00000 -0.02646 0.00000 -0.00020
13 6D+2 0.00000 -0.07128 0.00000 -0.05581 0.00000
14 6D-2 0.00000 0.50930 0.00000 -0.03166 0.00000
15 2 O 1S 0.00000 -0.01868 0.00000 0.00382 0.00000
16 2S 0.00000 0.07595 0.00000 -0.16029 0.00000
17 3S 0.00000 0.00754 0.00000 0.31231 0.00000
18 4PX 0.00000 -0.41115 0.00000 -0.23450 0.00000
19 4PY 0.00000 0.05441 0.00000 -0.09609 0.00000
20 4PZ -0.72566 0.00000 0.22599 0.00000 -0.00305
21 5PX 0.00000 1.49739 0.00000 0.65965 0.00000
22 5PY 0.00000 -0.39173 0.00000 -0.49659 0.00000
23 5PZ 1.00055 0.00000 -0.80197 0.00000 0.01685
24 6D 0 0.00000 0.06502 0.00000 -0.01181 0.00000
25 6D+1 0.01537 0.00000 0.15108 0.00000 -0.00924
26 6D-1 -0.08057 0.00000 -0.01007 0.00000 0.00217
27 6D+2 0.00000 -0.02542 0.00000 -0.00851 0.00000
28 6D-2 0.00000 -0.08602 0.00000 0.08330 0.00000
29 3 H 1S 0.00000 -0.20865 0.00000 -0.01522 0.00000
30 2S 0.00000 -0.24940 0.00000 0.03263 0.00000
31 3PX 0.00000 -0.02816 0.00000 -0.16535 0.00000
32 3PY 0.00000 -0.10331 0.00000 -0.39180 0.00000
33 3PZ 0.08341 0.00000 0.10833 0.00000 0.58836
34 4 H 1S 0.00000 -0.84795 0.00000 -0.45647 0.00000
35 2S 0.00000 -0.35925 0.00000 -0.14435 0.00000
36 3PX 0.00000 0.07574 0.00000 0.34378 0.00000
37 3PY 0.00000 -0.42903 0.00000 0.56887 0.00000
38 3PZ 0.25720 0.00000 0.95644 0.00000 -0.03451
39 5 H 1S 0.01396 -0.28073 -0.18141 0.21893 -0.00171
40 2S 0.24476 -0.14812 -0.16863 0.15262 -0.00302
41 3PX -0.07420 0.11695 0.00712 -0.18492 0.52311
42 3PY 0.12365 0.03674 -0.11197 0.33492 0.04842
43 3PZ -0.03354 -0.06028 0.03673 -0.04160 -0.31042
44 6 H 1S -0.01396 -0.28073 0.18141 0.21893 0.00171
45 2S -0.24476 -0.14812 0.16863 0.15262 0.00302
46 3PX 0.07420 0.11695 -0.00712 -0.18492 -0.52311
47 3PY -0.12365 0.03674 0.11197 0.33492 -0.04842
48 3PZ -0.03354 0.06028 0.03673 0.04160 -0.31042
31 32 33 34 35
V V V V V
Eigenvalues -- 1.86375 1.90389 1.93416 1.94395 2.01049
1 1 C 1S 0.00000 0.00829 0.02052 0.00000 0.03621
2 2S 0.00000 -0.07571 0.00529 0.00000 0.33196
3 3S 0.00000 -0.03677 -0.46937 0.00000 -1.47114
4 4PX 0.00000 -0.08059 0.07269 0.00000 -0.10623
5 4PY 0.00000 0.09168 0.16635 0.00000 0.09785
6 4PZ -0.04964 0.00000 0.00000 -0.15477 0.00000
7 5PX 0.00000 1.02939 -0.74106 0.00000 -0.38278
8 5PY 0.00000 0.70771 0.96182 0.00000 0.34172
9 5PZ 1.14932 0.00000 0.00000 0.31143 0.00000
10 6D 0 0.00000 0.60024 -0.02529 0.00000 0.57191
11 6D+1 0.33843 0.00000 0.00000 0.48562 0.00000
12 6D-1 -0.14710 0.00000 0.00000 0.76788 0.00000
13 6D+2 0.00000 0.09907 0.80178 0.00000 0.20615
14 6D-2 0.00000 0.15727 -0.18793 0.00000 0.46530
15 2 O 1S 0.00000 -0.02156 -0.04131 0.00000 -0.01603
16 2S 0.00000 -0.08929 -0.30777 0.00000 -0.95197
17 3S 0.00000 0.69833 1.49697 0.00000 2.15070
18 4PX 0.00000 0.14543 -0.05561 0.00000 0.15920
19 4PY 0.00000 0.34978 0.39703 0.00000 -0.02876
20 4PZ 0.08229 0.00000 0.00000 0.16718 0.00000
21 5PX 0.00000 -0.36278 0.44566 0.00000 0.46449
22 5PY 0.00000 -0.01548 0.06515 0.00000 0.36670
23 5PZ -0.43418 0.00000 0.00000 0.05412 0.00000
24 6D 0 0.00000 0.01501 0.01521 0.00000 0.13816
25 6D+1 0.03415 0.00000 0.00000 -0.01230 0.00000
26 6D-1 0.09778 0.00000 0.00000 -0.15197 0.00000
27 6D+2 0.00000 0.00534 0.03478 0.00000 0.02014
28 6D-2 0.00000 0.00191 0.05944 0.00000 -0.02504
29 3 H 1S 0.00000 0.47816 -0.67176 0.00000 0.28081
30 2S 0.00000 0.17763 -0.06734 0.00000 -0.16495
31 3PX 0.00000 -0.34997 0.24054 0.00000 0.02153
32 3PY 0.00000 -0.43972 -0.35996 0.00000 0.52308
33 3PZ -0.48016 0.00000 0.00000 0.05065 0.00000
34 4 H 1S 0.00000 0.08073 -0.38961 0.00000 -0.55338
35 2S 0.00000 -0.07748 0.09124 0.00000 -0.07559
36 3PX 0.00000 0.01752 0.19045 0.00000 0.36087
37 3PY 0.00000 -0.06273 0.11823 0.00000 0.22271
38 3PZ 0.08725 0.00000 0.00000 -0.26692 0.00000
39 5 H 1S -0.39782 -0.45228 0.09787 -0.53843 -0.00252
40 2S -0.31408 -0.13504 0.00367 0.19469 0.28706
41 3PX -0.02798 -0.34167 0.19103 -0.08062 0.26366
42 3PY 0.47752 -0.17291 -0.23948 -0.39292 0.04561
43 3PZ -0.43883 0.00535 0.04139 -0.13552 -0.22269
44 6 H 1S 0.39782 -0.45228 0.09787 0.53843 -0.00252
45 2S 0.31408 -0.13504 0.00367 -0.19469 0.28706
46 3PX 0.02798 -0.34167 0.19103 0.08062 0.26366
47 3PY -0.47752 -0.17291 -0.23948 0.39292 0.04561
48 3PZ -0.43883 -0.00535 -0.04139 -0.13552 0.22269
36 37 38 39 40
V V V V V
Eigenvalues -- 2.13269 2.28936 2.35992 2.39750 2.50937
1 1 C 1S 0.02634 -0.00397 0.00000 0.01162 -0.00748
2 2S 0.04795 0.09582 0.00000 0.36693 -0.12046
3 3S -1.39412 -0.16056 0.00000 -0.76014 0.30046
4 4PX 0.04907 -0.02702 0.00000 0.01829 0.27410
5 4PY 0.32806 0.28930 0.00000 0.36105 0.07650
6 4PZ 0.00000 0.00000 -0.14175 0.00000 0.00000
7 5PX 0.63332 -0.16865 0.00000 0.24710 0.47390
8 5PY 0.22843 0.52439 0.00000 0.70197 -0.16406
9 5PZ 0.00000 0.00000 -0.66147 0.00000 0.00000
10 6D 0 0.25696 0.16636 0.00000 -0.65086 -0.22854
11 6D+1 0.00000 0.00000 0.93958 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.47468 0.00000 0.00000
13 6D+2 0.41429 -0.73760 0.00000 -0.01117 0.16135
14 6D-2 -0.44569 -0.42879 0.00000 0.43291 0.46781
15 2 O 1S -0.01266 -0.00375 0.00000 0.00734 -0.03201
16 2S -0.94041 -0.34690 0.00000 -1.14089 0.43934
17 3S 1.86805 0.89167 0.00000 1.62051 0.44025
18 4PX 0.08291 0.23327 0.00000 -0.10040 0.67039
19 4PY -0.07569 -0.33849 0.00000 -0.17539 -0.16678
20 4PZ 0.00000 0.00000 -0.12361 0.00000 0.00000
21 5PX -0.12815 -0.05176 0.00000 0.14349 0.18156
22 5PY 1.07344 0.36544 0.00000 0.52858 -0.16534
23 5PZ 0.00000 0.00000 0.22306 0.00000 0.00000
24 6D 0 0.12588 0.07117 0.00000 0.04236 0.10719
25 6D+1 0.00000 0.00000 0.08601 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.14360 0.00000 0.00000
27 6D+2 0.02014 -0.00943 0.00000 0.04365 -0.09935
28 6D-2 0.02023 0.10926 0.00000 -0.12123 -0.02546
29 3 H 1S 0.12631 0.10845 0.00000 -0.01345 0.18808
30 2S 0.54470 -0.18923 0.00000 0.12977 0.30564
31 3PX 0.05381 -0.27449 0.00000 -0.20010 0.31822
32 3PY -0.13643 -0.64587 0.00000 0.03717 0.16683
33 3PZ 0.00000 0.00000 0.94426 0.00000 0.00000
34 4 H 1S -0.14617 -0.12032 0.00000 -0.20656 -0.54831
35 2S -0.03375 -0.02197 0.00000 0.12628 -0.40678
36 3PX -0.11912 0.41293 0.00000 -0.26198 1.08463
37 3PY -0.67690 -0.20840 0.00000 0.09692 -0.34550
38 3PZ 0.00000 0.00000 -0.13751 0.00000 0.00000
39 5 H 1S 0.08411 -0.01276 0.01257 0.02934 -0.16387
40 2S -0.08743 -0.05316 0.32801 -0.14939 -0.13432
41 3PX -0.15101 0.50630 -0.49743 -0.22972 -0.25845
42 3PY 0.47554 -0.23849 0.25423 -0.38292 0.00104
43 3PZ 0.00090 0.00797 0.10132 0.53408 0.32305
44 6 H 1S 0.08411 -0.01276 -0.01257 0.02934 -0.16387
45 2S -0.08743 -0.05316 -0.32801 -0.14939 -0.13432
46 3PX -0.15101 0.50630 0.49743 -0.22972 -0.25845
47 3PY 0.47554 -0.23849 -0.25423 -0.38292 0.00104
48 3PZ -0.00090 -0.00797 0.10132 -0.53408 -0.32305
41 42 43 44 45
V V V V V
Eigenvalues -- 2.73916 2.74622 2.77059 3.30518 3.39843
1 1 C 1S 0.00000 -0.05277 0.01042 0.00000 0.00000
2 2S 0.00000 1.14991 -0.30746 0.00000 0.00000
3 3S 0.00000 1.83518 -0.38877 0.00000 0.00000
4 4PX 0.00000 0.31176 1.29548 0.00000 0.00000
5 4PY 0.00000 0.58774 -0.16429 0.00000 0.00000
6 4PZ 1.32565 0.00000 0.00000 -0.05830 0.24901
7 5PX 0.00000 0.18905 0.98408 0.00000 0.00000
8 5PY 0.00000 0.22587 -0.05534 0.00000 0.00000
9 5PZ 1.06944 0.00000 0.00000 -0.25041 0.04203
10 6D 0 0.00000 0.65605 0.82175 0.00000 0.00000
11 6D+1 1.03864 0.00000 0.00000 -0.27941 0.19510
12 6D-1 0.78595 0.00000 0.00000 0.35123 0.67323
13 6D+2 0.00000 0.35711 -0.85041 0.00000 0.00000
14 6D-2 0.00000 0.18869 0.59426 0.00000 0.00000
15 2 O 1S 0.00000 0.00035 0.01258 0.00000 0.00000
16 2S 0.00000 0.40636 -0.12376 0.00000 0.00000
17 3S 0.00000 -0.60566 -0.20549 0.00000 0.00000
18 4PX 0.00000 -0.03629 -0.13536 0.00000 0.00000
19 4PY 0.00000 0.22538 0.00322 0.00000 0.00000
20 4PZ 0.05882 0.00000 0.00000 -0.04198 -0.00957
21 5PX 0.00000 -0.09877 -0.15427 0.00000 0.00000
22 5PY 0.00000 -0.26626 -0.10098 0.00000 0.00000
23 5PZ -0.07412 0.00000 0.00000 0.37183 0.07538
24 6D 0 0.00000 -0.03870 0.07596 0.00000 0.00000
25 6D+1 0.10743 0.00000 0.00000 0.91594 -0.49561
26 6D-1 -0.13599 0.00000 0.00000 0.46151 0.90713
27 6D+2 0.00000 -0.03860 -0.02330 0.00000 0.00000
28 6D-2 0.00000 -0.01880 -0.08921 0.00000 0.00000
29 3 H 1S 0.00000 -0.40789 1.62203 0.00000 0.00000
30 2S 0.00000 -0.21846 0.77082 0.00000 0.00000
31 3PX 0.00000 -0.48186 1.43342 0.00000 0.00000
32 3PY 0.00000 0.18095 -0.51096 0.00000 0.00000
33 3PZ -0.00645 0.00000 0.00000 -0.12011 -0.02122
34 4 H 1S 0.00000 0.10348 0.18208 0.00000 0.00000
35 2S 0.00000 0.06586 -0.00435 0.00000 0.00000
36 3PX 0.00000 -0.08205 -0.24593 0.00000 0.00000
37 3PY 0.00000 0.09835 0.19140 0.00000 0.00000
38 3PZ -0.13511 0.00000 0.00000 -0.43096 0.29123
39 5 H 1S -1.22989 -0.97099 -0.46111 0.06365 -0.34305
40 2S -0.64092 -0.44700 -0.23735 0.09935 -0.02157
41 3PX 0.49593 0.48920 0.18770 0.07941 0.15653
42 3PY 0.49150 0.50155 0.13582 -0.15144 -0.07273
43 3PZ 0.91338 0.78478 0.29707 -0.00599 0.24758
44 6 H 1S 1.22989 -0.97099 -0.46111 -0.06365 0.34305
45 2S 0.64092 -0.44700 -0.23735 -0.09935 0.02157
46 3PX -0.49593 0.48920 0.18770 -0.07941 -0.15653
47 3PY -0.49150 0.50155 0.13582 0.15144 0.07273
48 3PZ 0.91338 -0.78478 -0.29707 -0.00599 0.24758
46 47 48
V V V
Eigenvalues -- 3.43792 3.60097 4.08832
1 1 C 1S 0.02292 0.04362 0.00774
2 2S -0.23316 -0.15659 -0.01992
3 3S -0.59941 -0.73596 0.02570
4 4PX 0.13723 -0.05735 -0.03638
5 4PY 0.41697 0.42179 0.07942
6 4PZ 0.00000 0.00000 0.00000
7 5PX 0.07312 -0.12483 0.04699
8 5PY 0.26749 0.45275 0.15457
9 5PZ 0.00000 0.00000 0.00000
10 6D 0 0.28386 0.24325 -0.04163
11 6D+1 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000
13 6D+2 0.18967 0.41588 0.18349
14 6D-2 0.50313 -0.39281 0.06787
15 2 O 1S -0.03133 -0.03047 0.03628
16 2S -0.47905 -0.37811 0.04774
17 3S 1.34747 1.22299 -1.28751
18 4PX 0.05424 0.07444 -0.37001
19 4PY -0.05876 0.01435 0.12975
20 4PZ 0.00000 0.00000 0.00000
21 5PX 0.42644 -0.11658 -1.03171
22 5PY 0.66051 0.55456 0.46844
23 5PZ 0.00000 0.00000 0.00000
24 6D 0 -0.81017 -0.45534 0.57804
25 6D+1 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000
27 6D+2 -0.09418 -0.77608 -0.94033
28 6D-2 0.64391 -0.66406 0.63558
29 3 H 1S 0.27246 -0.16951 -0.10616
30 2S 0.11412 -0.04300 -0.08120
31 3PX 0.24193 -0.13855 -0.06987
32 3PY 0.11575 -0.09974 0.13722
33 3PZ 0.00000 0.00000 0.00000
34 4 H 1S -0.44327 -0.13436 1.61759
35 2S 0.01952 0.12916 0.33230
36 3PX 0.06598 0.19185 -1.03591
37 3PY -0.35869 0.25753 0.31741
38 3PZ 0.00000 0.00000 0.00000
39 5 H 1S -0.14385 0.08616 -0.01014
40 2S 0.00199 0.04827 -0.04484
41 3PX 0.01126 0.03823 -0.05171
42 3PY 0.02084 0.04748 -0.04892
43 3PZ 0.11240 -0.11294 0.03458
44 6 H 1S -0.14385 0.08616 -0.01014
45 2S 0.00199 0.04827 -0.04484
46 3PX 0.01126 0.03823 -0.05171
47 3PY 0.02084 0.04748 -0.04892
48 3PZ -0.11240 0.11294 -0.03458
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.02879
2 2S -0.05273 0.14615
3 3S -0.04687 0.08192 0.04910
4 4PX 0.00047 -0.00280 0.00696 0.19496
5 4PY -0.00542 0.00751 0.01886 0.00125 0.14601
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX -0.00222 0.00390 0.00514 0.08631 -0.00651
8 5PY -0.00577 0.00998 0.00931 -0.00976 0.04845
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00100 -0.00230 0.00031 0.00744 0.01082
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00108 -0.00234 0.00036 -0.00723 0.01734
14 6D-2 0.00035 -0.00089 0.00049 0.00606 0.00225
15 2 O 1S 0.00272 -0.00371 0.00774 -0.00183 0.01843
16 2S -0.00350 0.00376 -0.01338 0.00349 -0.03919
17 3S -0.00179 -0.00265 -0.01417 0.00858 -0.02896
18 4PX -0.00123 0.00387 -0.00671 -0.00339 -0.00847
19 4PY -0.03148 0.07032 0.02691 0.00429 -0.16602
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -0.00359 0.00858 -0.00030 -0.01249 -0.01705
22 5PY -0.01986 0.04303 0.01509 -0.00418 -0.10605
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00150 -0.00275 -0.00101 0.00076 0.00311
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00237 -0.00468 -0.00242 -0.00073 0.00591
28 6D-2 -0.00077 0.00171 0.00084 0.00456 -0.00410
29 3 H 1S -0.03590 0.07570 0.03821 -0.16823 0.03831
30 2S -0.00504 0.01365 0.00505 -0.06402 0.00900
31 3PX -0.00483 0.00950 0.00529 -0.00939 0.00384
32 3PY 0.00123 -0.00233 -0.00088 0.00366 0.00211
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 4 H 1S 0.00698 -0.01541 -0.01771 -0.01453 0.02847
35 2S 0.00160 -0.00310 -0.00221 -0.01596 0.01952
36 3PX -0.00099 0.00233 0.00262 -0.00051 -0.00390
37 3PY -0.00018 0.00109 -0.00046 0.00182 -0.00554
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 5 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244
40 2S -0.00325 0.00857 0.00838 0.03485 0.01939
41 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175
42 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183
43 3PZ 0.00414 -0.00795 -0.00510 -0.00626 -0.00430
44 6 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244
45 2S -0.00325 0.00857 0.00838 0.03485 0.01939
46 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175
47 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183
48 3PZ -0.00414 0.00795 0.00510 0.00626 0.00430
6 7 8 9 10
6 4PZ 0.19017
7 5PX 0.00000 0.03923
8 5PY 0.00000 -0.00599 0.01767
9 5PZ 0.07571 0.00000 0.00000 0.03039
10 6D 0 0.00000 0.00266 0.00295 0.00000 0.00117
11 6D+1 0.00994 0.00000 0.00000 0.00393 0.00000
12 6D-1 0.00783 0.00000 0.00000 0.00254 0.00000
13 6D+2 0.00000 -0.00395 0.00598 0.00000 0.00112
14 6D-2 0.00000 0.00188 -0.00038 0.00000 0.00049
15 2 O 1S 0.00000 0.00027 0.00321 0.00000 0.00259
16 2S 0.00000 -0.00098 -0.00922 0.00000 -0.00516
17 3S 0.00000 -0.00267 -0.00960 0.00000 -0.00387
18 4PX 0.00000 0.01005 0.00999 0.00000 -0.00206
19 4PY 0.00000 0.01481 -0.05248 0.00000 -0.01277
20 4PZ -0.00166 0.00000 0.00000 0.00925 0.00000
21 5PX 0.00000 0.00244 0.00194 0.00000 -0.00228
22 5PY 0.00000 0.00755 -0.03195 0.00000 -0.00850
23 5PZ -0.01719 0.00000 0.00000 0.00083 0.00000
24 6D 0 0.00000 -0.00015 0.00058 0.00000 0.00034
25 6D+1 0.00024 0.00000 0.00000 0.00031 0.00000
26 6D-1 0.00393 0.00000 0.00000 0.00174 0.00000
27 6D+2 0.00000 -0.00049 0.00218 0.00000 0.00044
28 6D-2 0.00000 0.00245 -0.00145 0.00000 -0.00015
29 3 H 1S 0.00000 -0.07267 0.02620 0.00000 -0.00496
30 2S 0.00000 -0.02728 0.00810 0.00000 -0.00209
31 3PX 0.00000 -0.00404 0.00220 0.00000 -0.00024
32 3PY 0.00000 0.00136 0.00031 0.00000 0.00035
33 3PZ 0.00621 0.00000 0.00000 0.00246 0.00000
34 4 H 1S 0.00000 -0.00202 0.02061 0.00000 -0.00009
35 2S 0.00000 -0.00667 0.00919 0.00000 0.00063
36 3PX 0.00000 -0.00043 -0.00251 0.00000 -0.00004
37 3PY 0.00000 0.00163 -0.00116 0.00000 -0.00047
38 3PZ -0.00048 0.00000 0.00000 0.00029 0.00000
39 5 H 1S 0.14274 0.03422 0.01643 0.05590 0.00551
40 2S 0.06407 0.01397 0.00433 0.02455 0.00261
41 3PX -0.00573 0.00113 -0.00099 -0.00228 0.00007
42 3PY -0.00418 -0.00108 0.00051 -0.00165 0.00014
43 3PZ -0.00509 -0.00284 -0.00151 -0.00204 -0.00040
44 6 H 1S -0.14274 0.03422 0.01643 -0.05590 0.00551
45 2S -0.06407 0.01397 0.00433 -0.02455 0.00261
46 3PX 0.00573 0.00113 -0.00099 0.00228 0.00007
47 3PY 0.00418 -0.00108 0.00051 0.00165 0.00014
48 3PZ -0.00509 0.00284 0.00151 -0.00204 0.00040
11 12 13 14 15
11 6D+1 0.00052
12 6D-1 0.00049 0.00168
13 6D+2 0.00000 0.00000 0.00260
14 6D-2 0.00000 0.00000 -0.00015 0.00129
15 2 O 1S 0.00000 0.00000 0.00528 -0.00077 1.04286
16 2S 0.00000 0.00000 -0.01076 0.00172 -0.08711
17 3S 0.00000 0.00000 -0.01082 0.00691 -0.11566
18 4PX 0.00000 0.00000 0.00260 -0.01768 0.01886
19 4PY 0.00000 0.00000 -0.01957 -0.00404 0.01252
20 4PZ -0.00142 -0.02354 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00103 -0.01080 0.02084
22 5PY 0.00000 0.00000 -0.01176 -0.00469 0.00890
23 5PZ -0.00193 -0.01889 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00034 0.00046 0.00027
25 6D+1 -0.00002 -0.00050 0.00000 0.00000 0.00000
26 6D-1 0.00018 -0.00024 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00091 -0.00044 0.00087
28 6D-2 0.00000 0.00000 -0.00059 -0.00011 0.00083
29 3 H 1S 0.00000 0.00000 0.00965 -0.00666 0.00627
30 2S 0.00000 0.00000 0.00358 -0.00357 0.00343
31 3PX 0.00000 0.00000 0.00058 -0.00024 0.00002
32 3PY 0.00000 0.00000 0.00015 0.00026 0.00035
33 3PZ 0.00033 0.00030 0.00000 0.00000 0.00000
34 4 H 1S 0.00000 0.00000 0.00451 -0.01240 -0.02458
35 2S 0.00000 0.00000 0.00333 -0.00279 0.00153
36 3PX 0.00000 0.00000 -0.00027 0.00115 0.00749
37 3PY 0.00000 0.00000 -0.00067 -0.00091 -0.00143
38 3PZ -0.00009 -0.00117 0.00000 0.00000 0.00000
39 5 H 1S 0.00759 0.00809 0.00145 0.00353 0.00125
40 2S 0.00348 0.00492 0.00041 0.00251 -0.00221
41 3PX -0.00030 -0.00024 -0.00022 0.00014 -0.00009
42 3PY -0.00022 -0.00021 0.00038 -0.00001 0.00063
43 3PZ -0.00026 -0.00019 -0.00007 -0.00023 0.00019
44 6 H 1S -0.00759 -0.00809 0.00145 0.00353 0.00125
45 2S -0.00348 -0.00492 0.00041 0.00251 -0.00221
46 3PX 0.00030 0.00024 -0.00022 0.00014 -0.00009
47 3PY 0.00022 0.00021 0.00038 -0.00001 0.00063
48 3PZ -0.00026 -0.00019 0.00007 0.00023 -0.00019
16 17 18 19 20
16 2S 0.21795
17 3S 0.23596 0.27824
18 4PX -0.03993 -0.12071 0.28768
19 4PY -0.02761 -0.05211 0.03298 0.25945
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.40455
21 5PX -0.04690 -0.09661 0.16852 0.04609 0.00000
22 5PY -0.02420 -0.04874 0.05262 0.16737 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31350
24 6D 0 -0.00029 0.00176 -0.00633 -0.00545 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00870
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00695
27 6D+2 -0.00129 -0.00305 0.00840 -0.00946 0.00000
28 6D-2 -0.00204 -0.00327 0.00324 0.00713 0.00000
29 3 H 1S -0.01576 -0.02806 0.02876 -0.00747 0.00000
30 2S -0.00806 -0.01725 0.02810 -0.00317 0.00000
31 3PX -0.00042 -0.00056 -0.00068 0.00017 0.00000
32 3PY -0.00043 0.00039 -0.00196 -0.00368 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00079
34 4 H 1S 0.05064 0.00067 0.20146 -0.05928 0.00000
35 2S -0.00327 -0.01363 0.04188 -0.02503 0.00000
36 3PX -0.01429 -0.01001 -0.01967 0.01095 0.00000
37 3PY 0.00260 -0.00162 0.01459 0.00704 0.00000
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.01981
39 5 H 1S -0.00521 0.00076 -0.01476 -0.02115 -0.03937
40 2S 0.00438 0.01200 -0.02119 -0.02015 -0.03981
41 3PX 0.00036 0.00073 -0.00087 -0.00038 0.00017
42 3PY -0.00091 -0.00068 -0.00013 -0.00409 0.00075
43 3PZ -0.00011 -0.00034 0.00047 0.00077 -0.00033
44 6 H 1S -0.00521 0.00076 -0.01476 -0.02115 0.03937
45 2S 0.00438 0.01200 -0.02119 -0.02015 0.03981
46 3PX 0.00036 0.00073 -0.00087 -0.00038 -0.00017
47 3PY -0.00091 -0.00068 -0.00013 -0.00409 -0.00075
48 3PZ 0.00011 0.00034 -0.00047 -0.00077 -0.00033
21 22 23 24 25
21 5PX 0.10422
22 5PY 0.04831 0.11171
23 5PZ 0.00000 0.00000 0.24427
24 6D 0 -0.00409 -0.00413 0.00000 0.00026
25 6D+1 0.00000 0.00000 0.00672 0.00000 0.00019
26 6D-1 0.00000 0.00000 0.00505 0.00000 0.00016
27 6D+2 0.00396 -0.00499 0.00000 0.00003 0.00000
28 6D-2 0.00246 0.00472 0.00000 -0.00017 0.00000
29 3 H 1S 0.02606 0.00311 0.00000 -0.00179 0.00000
30 2S 0.01972 0.00308 0.00000 -0.00087 0.00000
31 3PX 0.00018 0.00022 0.00000 -0.00012 0.00000
32 3PY -0.00161 -0.00264 0.00000 0.00014 0.00000
33 3PZ 0.00000 0.00000 -0.00113 0.00000 -0.00001
34 4 H 1S 0.10289 -0.01554 0.00000 -0.00350 0.00000
35 2S 0.02223 -0.01073 0.00000 -0.00047 0.00000
36 3PX -0.00851 0.00493 0.00000 0.00031 0.00000
37 3PY 0.00850 0.00595 0.00000 -0.00044 0.00000
38 3PZ 0.00000 0.00000 0.01539 0.00000 0.00043
39 5 H 1S -0.01418 -0.01861 -0.04244 0.00027 -0.00064
40 2S -0.01618 -0.01642 -0.03620 0.00079 -0.00076
41 3PX -0.00071 -0.00037 0.00061 0.00008 0.00000
42 3PY -0.00027 -0.00248 0.00093 0.00011 0.00001
43 3PZ 0.00070 0.00086 0.00017 0.00003 -0.00001
44 6 H 1S -0.01418 -0.01861 0.04244 0.00027 0.00064
45 2S -0.01618 -0.01642 0.03620 0.00079 0.00076
46 3PX -0.00071 -0.00037 -0.00061 0.00008 0.00000
47 3PY -0.00027 -0.00248 -0.00093 0.00011 -0.00001
48 3PZ -0.00070 -0.00086 0.00017 -0.00003 -0.00001
26 27 28 29 30
26 6D-1 0.00020
27 6D+2 0.00000 0.00071
28 6D-2 0.00000 -0.00019 0.00032
29 3 H 1S 0.00000 0.00057 -0.00378 0.19306
30 2S 0.00000 0.00103 -0.00130 0.06624 0.02524
31 3PX 0.00000 -0.00015 -0.00022 0.01356 0.00402
32 3PY 0.00000 0.00010 -0.00002 -0.00392 -0.00143
33 3PZ 0.00012 0.00000 0.00000 0.00000 0.00000
34 4 H 1S 0.00000 0.00890 -0.00051 0.02978 0.02404
35 2S 0.00000 0.00241 -0.00066 0.02077 0.01016
36 3PX 0.00000 -0.00103 0.00018 -0.00108 -0.00168
37 3PY 0.00000 0.00019 0.00032 -0.00111 0.00050
38 3PZ 0.00033 0.00000 0.00000 0.00000 0.00000
39 5 H 1S 0.00229 -0.00096 0.00115 -0.02018 -0.01760
40 2S 0.00065 -0.00019 0.00010 -0.02277 -0.01142
41 3PX -0.00012 0.00005 0.00005 -0.00517 -0.00149
42 3PY -0.00007 0.00021 -0.00014 0.00032 0.00044
43 3PZ -0.00011 0.00012 -0.00012 0.00045 0.00116
44 6 H 1S -0.00229 -0.00096 0.00115 -0.02018 -0.01760
45 2S -0.00065 -0.00019 0.00010 -0.02277 -0.01142
46 3PX 0.00012 0.00005 0.00005 -0.00517 -0.00149
47 3PY 0.00007 0.00021 -0.00014 0.00032 0.00044
48 3PZ -0.00011 -0.00012 0.00012 -0.00045 -0.00116
31 32 33 34 35
31 3PX 0.00114
32 3PY -0.00027 0.00015
33 3PZ 0.00000 0.00000 0.00020
34 4 H 1S -0.00011 -0.00083 0.00000 0.19247
35 2S 0.00090 -0.00021 0.00000 0.03981 0.01086
36 3PX 0.00011 0.00002 0.00000 -0.02336 -0.00435
37 3PY -0.00019 -0.00015 0.00000 0.01011 0.00133
38 3PZ 0.00000 0.00000 -0.00005 0.00000 0.00000
39 5 H 1S 0.00209 0.00113 0.00473 -0.01154 -0.00326
40 2S -0.00059 0.00091 0.00216 -0.01124 -0.00321
41 3PX -0.00046 0.00011 -0.00019 -0.00064 -0.00046
42 3PY -0.00010 0.00005 -0.00014 0.00089 0.00052
43 3PZ -0.00031 -0.00005 -0.00017 0.00045 0.00019
44 6 H 1S 0.00209 0.00113 -0.00473 -0.01154 -0.00326
45 2S -0.00059 0.00091 -0.00216 -0.01124 -0.00321
46 3PX -0.00046 0.00011 0.00019 -0.00064 -0.00046
47 3PY -0.00010 0.00005 0.00014 0.00089 0.00052
48 3PZ 0.00031 0.00005 -0.00017 -0.00045 -0.00019
36 37 38 39 40
36 3PX 0.00323
37 3PY -0.00111 0.00100
38 3PZ 0.00000 0.00000 0.00097
39 5 H 1S 0.00024 -0.00115 -0.00223 0.19498
40 2S 0.00039 -0.00122 -0.00208 0.07739 0.03610
41 3PX 0.00003 0.00001 0.00002 -0.00594 -0.00187
42 3PY -0.00009 -0.00012 0.00005 -0.00514 -0.00180
43 3PZ 0.00004 0.00003 -0.00001 -0.01162 -0.00384
44 6 H 1S 0.00024 -0.00115 0.00223 -0.02650 -0.02618
45 2S 0.00039 -0.00122 0.00208 -0.02618 -0.01469
46 3PX 0.00003 0.00001 -0.00002 0.00268 0.00202
47 3PY -0.00009 -0.00012 -0.00005 0.00127 0.00116
48 3PZ -0.00004 -0.00003 -0.00001 0.00404 0.00048
41 42 43 44 45
41 3PX 0.00037
42 3PY 0.00019 0.00023
43 3PZ 0.00035 0.00032 0.00089
44 6 H 1S 0.00268 0.00127 -0.00404 0.19498
45 2S 0.00202 0.00116 -0.00048 0.07739 0.03610
46 3PX 0.00003 -0.00006 0.00005 -0.00594 -0.00187
47 3PY -0.00006 0.00005 0.00010 -0.00514 -0.00180
48 3PZ -0.00005 -0.00010 -0.00061 0.01162 0.00384
46 47 48
46 3PX 0.00037
47 3PY 0.00019 0.00023
48 3PZ -0.00035 -0.00032 0.00089
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.02879
2 2S -0.05273 0.14615
3 3S -0.04687 0.08192 0.04910
4 4PX 0.00047 -0.00280 0.00696 0.19496
5 4PY -0.00542 0.00751 0.01886 0.00125 0.14601
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX -0.00222 0.00390 0.00514 0.08631 -0.00651
8 5PY -0.00577 0.00998 0.00931 -0.00976 0.04845
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00100 -0.00230 0.00031 0.00744 0.01082
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00108 -0.00234 0.00036 -0.00723 0.01734
14 6D-2 0.00035 -0.00089 0.00049 0.00606 0.00225
15 2 O 1S 0.00272 -0.00371 0.00774 -0.00183 0.01843
16 2S -0.00350 0.00376 -0.01338 0.00349 -0.03919
17 3S -0.00179 -0.00265 -0.01417 0.00858 -0.02896
18 4PX -0.00123 0.00387 -0.00671 -0.00339 -0.00847
19 4PY -0.03148 0.07032 0.02691 0.00429 -0.16602
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -0.00359 0.00858 -0.00030 -0.01249 -0.01705
22 5PY -0.01986 0.04303 0.01509 -0.00418 -0.10605
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00150 -0.00275 -0.00101 0.00076 0.00311
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00237 -0.00468 -0.00242 -0.00073 0.00591
28 6D-2 -0.00077 0.00171 0.00084 0.00456 -0.00410
29 3 H 1S -0.03590 0.07570 0.03821 -0.16823 0.03831
30 2S -0.00504 0.01365 0.00505 -0.06402 0.00900
31 3PX -0.00483 0.00950 0.00529 -0.00939 0.00384
32 3PY 0.00123 -0.00233 -0.00088 0.00366 0.00211
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 4 H 1S 0.00698 -0.01541 -0.01771 -0.01453 0.02847
35 2S 0.00160 -0.00310 -0.00221 -0.01596 0.01952
36 3PX -0.00099 0.00233 0.00262 -0.00051 -0.00390
37 3PY -0.00018 0.00109 -0.00046 0.00182 -0.00554
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 5 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244
40 2S -0.00325 0.00857 0.00838 0.03485 0.01939
41 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175
42 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183
43 3PZ 0.00414 -0.00795 -0.00510 -0.00626 -0.00430
44 6 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244
45 2S -0.00325 0.00857 0.00838 0.03485 0.01939
46 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175
47 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183
48 3PZ -0.00414 0.00795 0.00510 0.00626 0.00430
6 7 8 9 10
6 4PZ 0.19017
7 5PX 0.00000 0.03923
8 5PY 0.00000 -0.00599 0.01767
9 5PZ 0.07571 0.00000 0.00000 0.03039
10 6D 0 0.00000 0.00266 0.00295 0.00000 0.00117
11 6D+1 0.00994 0.00000 0.00000 0.00393 0.00000
12 6D-1 0.00783 0.00000 0.00000 0.00254 0.00000
13 6D+2 0.00000 -0.00395 0.00598 0.00000 0.00112
14 6D-2 0.00000 0.00188 -0.00038 0.00000 0.00049
15 2 O 1S 0.00000 0.00027 0.00321 0.00000 0.00259
16 2S 0.00000 -0.00098 -0.00922 0.00000 -0.00516
17 3S 0.00000 -0.00267 -0.00960 0.00000 -0.00387
18 4PX 0.00000 0.01005 0.00999 0.00000 -0.00206
19 4PY 0.00000 0.01481 -0.05248 0.00000 -0.01277
20 4PZ -0.00166 0.00000 0.00000 0.00925 0.00000
21 5PX 0.00000 0.00244 0.00194 0.00000 -0.00228
22 5PY 0.00000 0.00755 -0.03195 0.00000 -0.00850
23 5PZ -0.01719 0.00000 0.00000 0.00083 0.00000
24 6D 0 0.00000 -0.00015 0.00058 0.00000 0.00034
25 6D+1 0.00024 0.00000 0.00000 0.00031 0.00000
26 6D-1 0.00393 0.00000 0.00000 0.00174 0.00000
27 6D+2 0.00000 -0.00049 0.00218 0.00000 0.00044
28 6D-2 0.00000 0.00245 -0.00145 0.00000 -0.00015
29 3 H 1S 0.00000 -0.07267 0.02620 0.00000 -0.00496
30 2S 0.00000 -0.02728 0.00810 0.00000 -0.00209
31 3PX 0.00000 -0.00404 0.00220 0.00000 -0.00024
32 3PY 0.00000 0.00136 0.00031 0.00000 0.00035
33 3PZ 0.00621 0.00000 0.00000 0.00246 0.00000
34 4 H 1S 0.00000 -0.00202 0.02061 0.00000 -0.00009
35 2S 0.00000 -0.00667 0.00919 0.00000 0.00063
36 3PX 0.00000 -0.00043 -0.00251 0.00000 -0.00004
37 3PY 0.00000 0.00163 -0.00116 0.00000 -0.00047
38 3PZ -0.00048 0.00000 0.00000 0.00029 0.00000
39 5 H 1S 0.14274 0.03422 0.01643 0.05590 0.00551
40 2S 0.06407 0.01397 0.00433 0.02455 0.00261
41 3PX -0.00573 0.00113 -0.00099 -0.00228 0.00007
42 3PY -0.00418 -0.00108 0.00051 -0.00165 0.00014
43 3PZ -0.00509 -0.00284 -0.00151 -0.00204 -0.00040
44 6 H 1S -0.14274 0.03422 0.01643 -0.05590 0.00551
45 2S -0.06407 0.01397 0.00433 -0.02455 0.00261
46 3PX 0.00573 0.00113 -0.00099 0.00228 0.00007
47 3PY 0.00418 -0.00108 0.00051 0.00165 0.00014
48 3PZ -0.00509 0.00284 0.00151 -0.00204 0.00040
11 12 13 14 15
11 6D+1 0.00052
12 6D-1 0.00049 0.00168
13 6D+2 0.00000 0.00000 0.00260
14 6D-2 0.00000 0.00000 -0.00015 0.00129
15 2 O 1S 0.00000 0.00000 0.00528 -0.00077 1.04286
16 2S 0.00000 0.00000 -0.01076 0.00172 -0.08711
17 3S 0.00000 0.00000 -0.01082 0.00691 -0.11566
18 4PX 0.00000 0.00000 0.00260 -0.01768 0.01886
19 4PY 0.00000 0.00000 -0.01957 -0.00404 0.01252
20 4PZ -0.00142 -0.02354 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00103 -0.01080 0.02084
22 5PY 0.00000 0.00000 -0.01176 -0.00469 0.00890
23 5PZ -0.00193 -0.01889 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00034 0.00046 0.00027
25 6D+1 -0.00002 -0.00050 0.00000 0.00000 0.00000
26 6D-1 0.00018 -0.00024 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00091 -0.00044 0.00087
28 6D-2 0.00000 0.00000 -0.00059 -0.00011 0.00083
29 3 H 1S 0.00000 0.00000 0.00965 -0.00666 0.00627
30 2S 0.00000 0.00000 0.00358 -0.00357 0.00343
31 3PX 0.00000 0.00000 0.00058 -0.00024 0.00002
32 3PY 0.00000 0.00000 0.00015 0.00026 0.00035
33 3PZ 0.00033 0.00030 0.00000 0.00000 0.00000
34 4 H 1S 0.00000 0.00000 0.00451 -0.01240 -0.02458
35 2S 0.00000 0.00000 0.00333 -0.00279 0.00153
36 3PX 0.00000 0.00000 -0.00027 0.00115 0.00749
37 3PY 0.00000 0.00000 -0.00067 -0.00091 -0.00143
38 3PZ -0.00009 -0.00117 0.00000 0.00000 0.00000
39 5 H 1S 0.00759 0.00809 0.00145 0.00353 0.00125
40 2S 0.00348 0.00492 0.00041 0.00251 -0.00221
41 3PX -0.00030 -0.00024 -0.00022 0.00014 -0.00009
42 3PY -0.00022 -0.00021 0.00038 -0.00001 0.00063
43 3PZ -0.00026 -0.00019 -0.00007 -0.00023 0.00019
44 6 H 1S -0.00759 -0.00809 0.00145 0.00353 0.00125
45 2S -0.00348 -0.00492 0.00041 0.00251 -0.00221
46 3PX 0.00030 0.00024 -0.00022 0.00014 -0.00009
47 3PY 0.00022 0.00021 0.00038 -0.00001 0.00063
48 3PZ -0.00026 -0.00019 0.00007 0.00023 -0.00019
16 17 18 19 20
16 2S 0.21795
17 3S 0.23596 0.27824
18 4PX -0.03993 -0.12071 0.28768
19 4PY -0.02761 -0.05211 0.03298 0.25945
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.40455
21 5PX -0.04690 -0.09661 0.16852 0.04609 0.00000
22 5PY -0.02420 -0.04874 0.05262 0.16737 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31350
24 6D 0 -0.00029 0.00176 -0.00633 -0.00545 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00870
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00695
27 6D+2 -0.00129 -0.00305 0.00840 -0.00946 0.00000
28 6D-2 -0.00204 -0.00327 0.00324 0.00713 0.00000
29 3 H 1S -0.01576 -0.02806 0.02876 -0.00747 0.00000
30 2S -0.00806 -0.01725 0.02810 -0.00317 0.00000
31 3PX -0.00042 -0.00056 -0.00068 0.00017 0.00000
32 3PY -0.00043 0.00039 -0.00196 -0.00368 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00079
34 4 H 1S 0.05064 0.00067 0.20146 -0.05928 0.00000
35 2S -0.00327 -0.01363 0.04188 -0.02503 0.00000
36 3PX -0.01429 -0.01001 -0.01967 0.01095 0.00000
37 3PY 0.00260 -0.00162 0.01459 0.00704 0.00000
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.01981
39 5 H 1S -0.00521 0.00076 -0.01476 -0.02115 -0.03937
40 2S 0.00438 0.01200 -0.02119 -0.02015 -0.03981
41 3PX 0.00036 0.00073 -0.00087 -0.00038 0.00017
42 3PY -0.00091 -0.00068 -0.00013 -0.00409 0.00075
43 3PZ -0.00011 -0.00034 0.00047 0.00077 -0.00033
44 6 H 1S -0.00521 0.00076 -0.01476 -0.02115 0.03937
45 2S 0.00438 0.01200 -0.02119 -0.02015 0.03981
46 3PX 0.00036 0.00073 -0.00087 -0.00038 -0.00017
47 3PY -0.00091 -0.00068 -0.00013 -0.00409 -0.00075
48 3PZ 0.00011 0.00034 -0.00047 -0.00077 -0.00033
21 22 23 24 25
21 5PX 0.10422
22 5PY 0.04831 0.11171
23 5PZ 0.00000 0.00000 0.24427
24 6D 0 -0.00409 -0.00413 0.00000 0.00026
25 6D+1 0.00000 0.00000 0.00672 0.00000 0.00019
26 6D-1 0.00000 0.00000 0.00505 0.00000 0.00016
27 6D+2 0.00396 -0.00499 0.00000 0.00003 0.00000
28 6D-2 0.00246 0.00472 0.00000 -0.00017 0.00000
29 3 H 1S 0.02606 0.00311 0.00000 -0.00179 0.00000
30 2S 0.01972 0.00308 0.00000 -0.00087 0.00000
31 3PX 0.00018 0.00022 0.00000 -0.00012 0.00000
32 3PY -0.00161 -0.00264 0.00000 0.00014 0.00000
33 3PZ 0.00000 0.00000 -0.00113 0.00000 -0.00001
34 4 H 1S 0.10289 -0.01554 0.00000 -0.00350 0.00000
35 2S 0.02223 -0.01073 0.00000 -0.00047 0.00000
36 3PX -0.00851 0.00493 0.00000 0.00031 0.00000
37 3PY 0.00850 0.00595 0.00000 -0.00044 0.00000
38 3PZ 0.00000 0.00000 0.01539 0.00000 0.00043
39 5 H 1S -0.01418 -0.01861 -0.04244 0.00027 -0.00064
40 2S -0.01618 -0.01642 -0.03620 0.00079 -0.00076
41 3PX -0.00071 -0.00037 0.00061 0.00008 0.00000
42 3PY -0.00027 -0.00248 0.00093 0.00011 0.00001
43 3PZ 0.00070 0.00086 0.00017 0.00003 -0.00001
44 6 H 1S -0.01418 -0.01861 0.04244 0.00027 0.00064
45 2S -0.01618 -0.01642 0.03620 0.00079 0.00076
46 3PX -0.00071 -0.00037 -0.00061 0.00008 0.00000
47 3PY -0.00027 -0.00248 -0.00093 0.00011 -0.00001
48 3PZ -0.00070 -0.00086 0.00017 -0.00003 -0.00001
26 27 28 29 30
26 6D-1 0.00020
27 6D+2 0.00000 0.00071
28 6D-2 0.00000 -0.00019 0.00032
29 3 H 1S 0.00000 0.00057 -0.00378 0.19306
30 2S 0.00000 0.00103 -0.00130 0.06624 0.02524
31 3PX 0.00000 -0.00015 -0.00022 0.01356 0.00402
32 3PY 0.00000 0.00010 -0.00002 -0.00392 -0.00143
33 3PZ 0.00012 0.00000 0.00000 0.00000 0.00000
34 4 H 1S 0.00000 0.00890 -0.00051 0.02978 0.02404
35 2S 0.00000 0.00241 -0.00066 0.02077 0.01016
36 3PX 0.00000 -0.00103 0.00018 -0.00108 -0.00168
37 3PY 0.00000 0.00019 0.00032 -0.00111 0.00050
38 3PZ 0.00033 0.00000 0.00000 0.00000 0.00000
39 5 H 1S 0.00229 -0.00096 0.00115 -0.02018 -0.01760
40 2S 0.00065 -0.00019 0.00010 -0.02277 -0.01142
41 3PX -0.00012 0.00005 0.00005 -0.00517 -0.00149
42 3PY -0.00007 0.00021 -0.00014 0.00032 0.00044
43 3PZ -0.00011 0.00012 -0.00012 0.00045 0.00116
44 6 H 1S -0.00229 -0.00096 0.00115 -0.02018 -0.01760
45 2S -0.00065 -0.00019 0.00010 -0.02277 -0.01142
46 3PX 0.00012 0.00005 0.00005 -0.00517 -0.00149
47 3PY 0.00007 0.00021 -0.00014 0.00032 0.00044
48 3PZ -0.00011 -0.00012 0.00012 -0.00045 -0.00116
31 32 33 34 35
31 3PX 0.00114
32 3PY -0.00027 0.00015
33 3PZ 0.00000 0.00000 0.00020
34 4 H 1S -0.00011 -0.00083 0.00000 0.19247
35 2S 0.00090 -0.00021 0.00000 0.03981 0.01086
36 3PX 0.00011 0.00002 0.00000 -0.02336 -0.00435
37 3PY -0.00019 -0.00015 0.00000 0.01011 0.00133
38 3PZ 0.00000 0.00000 -0.00005 0.00000 0.00000
39 5 H 1S 0.00209 0.00113 0.00473 -0.01154 -0.00326
40 2S -0.00059 0.00091 0.00216 -0.01124 -0.00321
41 3PX -0.00046 0.00011 -0.00019 -0.00064 -0.00046
42 3PY -0.00010 0.00005 -0.00014 0.00089 0.00052
43 3PZ -0.00031 -0.00005 -0.00017 0.00045 0.00019
44 6 H 1S 0.00209 0.00113 -0.00473 -0.01154 -0.00326
45 2S -0.00059 0.00091 -0.00216 -0.01124 -0.00321
46 3PX -0.00046 0.00011 0.00019 -0.00064 -0.00046
47 3PY -0.00010 0.00005 0.00014 0.00089 0.00052
48 3PZ 0.00031 0.00005 -0.00017 -0.00045 -0.00019
36 37 38 39 40
36 3PX 0.00323
37 3PY -0.00111 0.00100
38 3PZ 0.00000 0.00000 0.00097
39 5 H 1S 0.00024 -0.00115 -0.00223 0.19498
40 2S 0.00039 -0.00122 -0.00208 0.07739 0.03610
41 3PX 0.00003 0.00001 0.00002 -0.00594 -0.00187
42 3PY -0.00009 -0.00012 0.00005 -0.00514 -0.00180
43 3PZ 0.00004 0.00003 -0.00001 -0.01162 -0.00384
44 6 H 1S 0.00024 -0.00115 0.00223 -0.02650 -0.02618
45 2S 0.00039 -0.00122 0.00208 -0.02618 -0.01469
46 3PX 0.00003 0.00001 -0.00002 0.00268 0.00202
47 3PY -0.00009 -0.00012 -0.00005 0.00127 0.00116
48 3PZ -0.00004 -0.00003 -0.00001 0.00404 0.00048
41 42 43 44 45
41 3PX 0.00037
42 3PY 0.00019 0.00023
43 3PZ 0.00035 0.00032 0.00089
44 6 H 1S 0.00268 0.00127 -0.00404 0.19498
45 2S 0.00202 0.00116 -0.00048 0.07739 0.03610
46 3PX 0.00003 -0.00006 0.00005 -0.00594 -0.00187
47 3PY -0.00006 0.00005 0.00010 -0.00514 -0.00180
48 3PZ -0.00005 -0.00010 -0.00061 0.01162 0.00384
46 47 48
46 3PX 0.00037
47 3PY 0.00019 0.00023
48 3PZ -0.00035 -0.00032 0.00089
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.05758
2 2S -0.02174 0.29230
3 3S -0.01684 0.13114 0.09819
4 4PX 0.00000 0.00000 0.00000 0.38992
5 4PY 0.00000 0.00000 0.00000 0.00000 0.29201
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.09162 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.05143
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 -0.00007 0.00059 0.00000 -0.00074
16 2S -0.00001 0.00069 -0.00591 0.00000 0.01242
17 3S -0.00013 -0.00134 -0.01245 0.00000 0.01604
18 4PX 0.00000 0.00000 0.00000 -0.00029 0.00000
19 4PY -0.00029 0.01689 0.00662 0.00000 0.06254
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.00494 0.00000
22 5PY -0.00428 0.04149 0.01428 0.00000 0.07132
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.00001 0.00036 0.00005 0.00000 0.00056
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 -0.00004 0.00105 0.00022 0.00000 0.00185
28 6D-2 0.00000 0.00000 0.00000 0.00078 0.00000
29 3 H 1S -0.00372 0.05094 0.03497 0.12627 0.00876
30 2S -0.00090 0.01288 0.00742 0.02564 0.00110
31 3PX -0.00091 0.00730 0.00247 0.00673 0.00135
32 3PY -0.00007 0.00054 0.00013 0.00129 0.00070
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 4 H 1S 0.00002 -0.00110 -0.00538 -0.00082 -0.00301
35 2S 0.00010 -0.00119 -0.00172 -0.00221 -0.00506
36 3PX 0.00000 -0.00010 -0.00032 0.00001 -0.00031
37 3PY 0.00000 0.00009 -0.00011 0.00015 0.00071
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 5 H 1S -0.00359 0.04762 0.04440 0.02673 0.01577
40 2S -0.00058 0.00804 0.01226 0.00642 0.00314
41 3PX -0.00020 0.00161 0.00056 0.00053 0.00037
42 3PY -0.00014 0.00112 0.00036 0.00041 0.00045
43 3PZ -0.00064 0.00513 0.00202 0.00281 0.00170
44 6 H 1S -0.00359 0.04762 0.04440 0.02673 0.01577
45 2S -0.00058 0.00804 0.01226 0.00642 0.00314
46 3PX -0.00020 0.00161 0.00056 0.00053 0.00037
47 3PY -0.00014 0.00112 0.00036 0.00041 0.00045
48 3PZ -0.00064 0.00513 0.00202 0.00281 0.00170
6 7 8 9 10
6 4PZ 0.38034
7 5PX 0.00000 0.07845
8 5PY 0.00000 0.00000 0.03534
9 5PZ 0.08037 0.00000 0.00000 0.06078
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00233
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 0.00000 -0.00051 0.00000 -0.00014
16 2S 0.00000 0.00000 0.00744 0.00000 0.00149
17 3S 0.00000 0.00000 0.01185 0.00000 0.00103
18 4PX 0.00000 0.00230 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.01099 0.00000 0.00349
20 4PZ -0.00014 0.00000 0.00000 0.00212 0.00000
21 5PX 0.00000 0.00217 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.01136 0.00000 0.00094
23 5PZ -0.00679 0.00000 0.00000 0.00074 0.00000
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00006
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00067 0.00000 0.00000 0.00028 0.00000
27 6D+2 0.00000 0.00000 -0.00001 0.00000 0.00005
28 6D-2 0.00000 0.00040 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 0.07840 0.00861 0.00000 0.00200
30 2S 0.00000 0.02781 0.00252 0.00000 0.00016
31 3PX 0.00000 -0.00004 0.00038 0.00000 0.00004
32 3PY 0.00000 0.00024 0.00017 0.00000 0.00002
33 3PZ 0.00273 0.00000 0.00000 0.00143 0.00000
34 4 H 1S 0.00000 -0.00066 -0.01251 0.00000 0.00001
35 2S 0.00000 -0.00320 -0.00825 0.00000 -0.00006
36 3PX 0.00000 -0.00002 -0.00065 0.00000 0.00000
37 3PY 0.00000 0.00042 0.00035 0.00000 0.00007
38 3PZ -0.00001 0.00000 0.00000 0.00005 0.00000
39 5 H 1S 0.08993 0.01698 0.00717 0.05109 0.00215
40 2S 0.02175 0.00657 0.00179 0.02125 0.00020
41 3PX 0.00257 0.00052 0.00011 0.00051 -0.00003
42 3PY 0.00165 0.00011 0.00025 0.00032 -0.00006
43 3PZ 0.00200 0.00063 0.00030 -0.00034 -0.00011
44 6 H 1S 0.08993 0.01698 0.00717 0.05109 0.00215
45 2S 0.02175 0.00657 0.00179 0.02125 0.00020
46 3PX 0.00257 0.00052 0.00011 0.00051 -0.00003
47 3PY 0.00165 0.00011 0.00025 0.00032 -0.00006
48 3PZ 0.00200 0.00063 0.00030 -0.00034 -0.00011
11 12 13 14 15
11 6D+1 0.00105
12 6D-1 0.00000 0.00337
13 6D+2 0.00000 0.00000 0.00520
14 6D-2 0.00000 0.00000 0.00000 0.00257
15 2 O 1S 0.00000 0.00000 -0.00050 0.00000 2.08571
16 2S 0.00000 0.00000 0.00538 0.00000 -0.03923
17 3S 0.00000 0.00000 0.00497 0.00000 -0.04252
18 4PX 0.00000 0.00000 0.00000 0.00503 0.00000
19 4PY 0.00000 0.00000 0.00926 0.00000 0.00000
20 4PZ 0.00000 0.00670 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00664 0.00000
22 5PY 0.00000 0.00000 0.00226 0.00000 0.00000
23 5PZ 0.00000 0.01162 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00004 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00011 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00027 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00005 0.00000
29 3 H 1S 0.00000 0.00000 0.00560 0.00260 0.00001
30 2S 0.00000 0.00000 0.00041 0.00027 0.00011
31 3PX 0.00000 0.00000 0.00005 0.00009 0.00000
32 3PY 0.00000 0.00000 -0.00008 -0.00017 0.00000
33 3PZ -0.00028 0.00008 0.00000 0.00000 0.00000
34 4 H 1S 0.00000 0.00000 -0.00046 0.00191 -0.00242
35 2S 0.00000 0.00000 -0.00032 0.00040 0.00020
36 3PX 0.00000 0.00000 -0.00004 0.00008 -0.00148
37 3PY 0.00000 0.00000 0.00007 0.00021 -0.00009
38 3PZ 0.00000 0.00009 0.00000 0.00000 0.00000
39 5 H 1S 0.00377 0.00354 0.00004 0.00084 0.00000
40 2S 0.00034 0.00042 0.00000 0.00012 -0.00006
41 3PX -0.00010 0.00008 -0.00008 0.00002 0.00000
42 3PY 0.00007 -0.00009 -0.00014 0.00000 0.00000
43 3PZ 0.00008 0.00005 0.00000 0.00008 0.00000
44 6 H 1S 0.00377 0.00354 0.00004 0.00084 0.00000
45 2S 0.00034 0.00042 0.00000 0.00012 -0.00006
46 3PX -0.00010 0.00008 -0.00008 0.00002 0.00000
47 3PY 0.00007 -0.00009 -0.00014 0.00000 0.00000
48 3PZ 0.00008 0.00005 0.00000 0.00008 0.00000
16 17 18 19 20
16 2S 0.43589
17 3S 0.37386 0.55647
18 4PX 0.00000 0.00000 0.57535
19 4PY 0.00000 0.00000 0.00000 0.51890
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.80910
21 5PX 0.00000 0.00000 0.16895 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.16780 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31429
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.00027 -0.00335 -0.00040 -0.00017 0.00000
30 2S -0.00167 -0.00832 -0.00186 -0.00035 0.00000
31 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000
32 3PY 0.00001 -0.00005 -0.00003 0.00008 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 4 H 1S 0.03003 0.00066 0.10750 0.01019 0.00000
35 2S -0.00231 -0.01762 0.00847 0.00163 0.00000
36 3PX 0.01220 0.00745 0.01282 0.00366 0.00000
37 3PY 0.00072 -0.00039 0.00488 0.00197 0.00000
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00767
39 5 H 1S -0.00006 0.00007 -0.00007 -0.00036 -0.00032
40 2S 0.00080 0.00525 -0.00057 -0.00208 -0.00199
41 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000
42 3PY 0.00001 0.00007 0.00000 0.00006 -0.00001
43 3PZ 0.00000 0.00002 0.00000 -0.00001 0.00000
44 6 H 1S -0.00006 0.00007 -0.00007 -0.00036 -0.00032
45 2S 0.00080 0.00525 -0.00057 -0.00208 -0.00199
46 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000
47 3PY 0.00001 0.00007 0.00000 0.00006 -0.00001
48 3PZ 0.00000 0.00002 0.00000 -0.00001 0.00000
21 22 23 24 25
21 5PX 0.20844
22 5PY 0.00000 0.22343
23 5PZ 0.00000 0.00000 0.48853
24 6D 0 0.00000 0.00000 0.00000 0.00051
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00038
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.00467 0.00093 0.00000 0.00003 0.00000
30 2S -0.00645 0.00167 0.00000 0.00003 0.00000
31 3PX -0.00001 0.00005 0.00000 0.00000 0.00000
32 3PY -0.00034 0.00070 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 -0.00009 0.00000 0.00000
34 4 H 1S 0.12181 0.00592 0.00000 0.00081 0.00000
35 2S 0.01661 0.00258 0.00000 0.00001 0.00000
36 3PX 0.00129 0.00148 0.00000 0.00005 0.00000
37 3PY 0.00255 0.00406 0.00000 0.00002 0.00000
38 3PZ 0.00000 0.00000 0.01199 0.00000 0.00026
39 5 H 1S -0.00096 -0.00481 -0.00532 0.00000 0.00000
40 2S -0.00223 -0.00860 -0.00918 -0.00001 -0.00001
41 3PX -0.00003 0.00003 -0.00002 0.00000 0.00000
42 3PY 0.00002 0.00061 -0.00014 0.00000 0.00000
43 3PZ -0.00003 -0.00013 0.00000 0.00000 0.00000
44 6 H 1S -0.00096 -0.00481 -0.00532 0.00000 0.00000
45 2S -0.00223 -0.00860 -0.00918 -0.00001 -0.00001
46 3PX -0.00003 0.00003 -0.00002 0.00000 0.00000
47 3PY 0.00002 0.00061 -0.00014 0.00000 0.00000
48 3PZ -0.00003 -0.00013 0.00000 0.00000 0.00000
26 27 28 29 30
26 6D-1 0.00040
27 6D+2 0.00000 0.00141
28 6D-2 0.00000 0.00000 0.00065
29 3 H 1S 0.00000 -0.00001 0.00010 0.38613
30 2S 0.00000 -0.00003 0.00006 0.09074 0.05047
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 4 H 1S 0.00000 0.00288 0.00012 0.00007 0.00206
35 2S 0.00000 0.00008 0.00002 0.00178 0.00359
36 3PX 0.00000 0.00013 0.00006 0.00000 0.00009
37 3PY 0.00000 0.00008 0.00014 0.00000 0.00003
38 3PZ -0.00006 0.00000 0.00000 0.00000 0.00000
39 5 H 1S 0.00004 0.00002 0.00001 -0.00238 -0.00804
40 2S 0.00002 0.00001 0.00000 -0.01039 -0.01150
41 3PX 0.00000 0.00000 0.00000 0.00070 0.00038
42 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001
43 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00017
44 6 H 1S 0.00004 0.00002 0.00001 -0.00238 -0.00804
45 2S 0.00002 0.00001 0.00000 -0.01039 -0.01150
46 3PX 0.00000 0.00000 0.00000 0.00070 0.00038
47 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001
48 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00017
31 32 33 34 35
31 3PX 0.00228
32 3PY 0.00000 0.00030
33 3PZ 0.00000 0.00000 0.00041
34 4 H 1S 0.00000 0.00000 0.00000 0.38494
35 2S 0.00005 0.00001 0.00000 0.05454 0.02172
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 5 H 1S 0.00028 0.00001 0.00037 -0.00019 -0.00065
40 2S -0.00015 0.00002 0.00032 -0.00223 -0.00192
41 3PX 0.00008 0.00000 0.00002 0.00000 -0.00001
42 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00008
43 3PZ 0.00004 0.00000 0.00001 0.00000 -0.00001
44 6 H 1S 0.00028 0.00001 0.00037 -0.00019 -0.00065
45 2S -0.00015 0.00002 0.00032 -0.00223 -0.00192
46 3PX 0.00008 0.00000 0.00002 0.00000 -0.00001
47 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00008
48 3PZ 0.00004 0.00000 0.00001 0.00000 -0.00001
36 37 38 39 40
36 3PX 0.00645
37 3PY 0.00000 0.00200
38 3PZ 0.00000 0.00000 0.00194
39 5 H 1S 0.00000 -0.00002 -0.00002 0.38995
40 2S -0.00001 -0.00018 -0.00013 0.10601 0.07220
41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 6 H 1S 0.00000 -0.00002 -0.00002 -0.00304 -0.01182
45 2S -0.00001 -0.00018 -0.00013 -0.01182 -0.01469
46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 3PZ 0.00000 0.00000 0.00000 0.00061 0.00014
41 42 43 44 45
41 3PX 0.00075
42 3PY 0.00000 0.00046
43 3PZ 0.00000 0.00000 0.00177
44 6 H 1S 0.00000 0.00000 0.00061 0.38995
45 2S 0.00000 0.00000 0.00014 0.10601 0.07220
46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 3PZ 0.00000 0.00000 0.00014 0.00000 0.00000
46 47 48
46 3PX 0.00075
47 3PY 0.00000 0.00046
48 3PZ 0.00000 0.00000 0.00177
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99846 0.99923 0.99923 0.00000
2 2S 0.65719 0.32859 0.32859 0.00000
3 3S 0.37255 0.18628 0.18628 0.00000
4 4PX 0.70796 0.35398 0.35398 0.00000
5 4PY 0.55452 0.27726 0.27726 0.00000
6 4PZ 0.69296 0.34648 0.34648 0.00000
7 5PX 0.32752 0.16376 0.16376 0.00000
8 5PY 0.13771 0.06886 0.06886 0.00000
9 5PZ 0.29144 0.14572 0.14572 0.00000
10 6D 0 0.01577 0.00788 0.00788 0.00000
11 6D+1 0.00909 0.00455 0.00455 0.00000
12 6D-1 0.02998 0.01499 0.01499 0.00000
13 6D+2 0.03176 0.01588 0.01588 0.00000
14 6D-2 0.02179 0.01089 0.01089 0.00000
15 2 O 1S 1.99879 0.99940 0.99940 0.00000
16 2S 0.83221 0.41610 0.41610 0.00000
17 3S 0.89690 0.44845 0.44845 0.00000
18 4PX 0.88145 0.44073 0.44073 0.00000
19 4PY 0.80845 0.40422 0.40422 0.00000
20 4PZ 1.13510 0.56755 0.56755 0.00000
21 5PX 0.50559 0.25279 0.25279 0.00000
22 5PY 0.52018 0.26009 0.26009 0.00000
23 5PZ 0.79097 0.39549 0.39549 0.00000
24 6D 0 0.00250 0.00125 0.00125 0.00000
25 6D+1 0.00061 0.00030 0.00030 0.00000
26 6D-1 0.00154 0.00077 0.00077 0.00000
27 6D+2 0.00800 0.00400 0.00400 0.00000
28 6D-2 0.00241 0.00121 0.00121 0.00000
29 3 H 1S 0.76111 0.38055 0.38055 0.00000
30 2S 0.16881 0.08440 0.08440 0.00000
31 3PX 0.02030 0.01015 0.01015 0.00000
32 3PY 0.00350 0.00175 0.00175 0.00000
33 3PZ 0.00573 0.00286 0.00286 0.00000
34 4 H 1S 0.69221 0.34610 0.34610 0.00000
35 2S 0.06449 0.03224 0.03224 0.00000
36 3PX 0.04283 0.02141 0.02141 0.00000
37 3PY 0.01752 0.00876 0.00876 0.00000
38 3PZ 0.02163 0.01082 0.01082 0.00000
39 5 H 1S 0.76575 0.38288 0.38288 0.00000
40 2S 0.18877 0.09439 0.09439 0.00000
41 3PX 0.00833 0.00417 0.00417 0.00000
42 3PY 0.00532 0.00266 0.00266 0.00000
43 3PZ 0.01605 0.00803 0.00803 0.00000
44 6 H 1S 0.76575 0.38288 0.38288 0.00000
45 2S 0.18877 0.09439 0.09439 0.00000
46 3PX 0.00833 0.00417 0.00417 0.00000
47 3PY 0.00532 0.00266 0.00266 0.00000
48 3PZ 0.01605 0.00803 0.00803 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.331411 0.318862 0.415928 -0.042796 0.412652 0.412652
2 O 0.318862 7.791465 -0.024318 0.358612 -0.029958 -0.029958
3 H 0.415928 -0.024318 0.621053 0.007685 -0.030451 -0.030451
4 H -0.042796 0.358612 0.007685 0.526119 -0.005468 -0.005468
5 H 0.412652 -0.029958 -0.030451 -0.005468 0.677156 -0.039702
6 H 0.412652 -0.029958 -0.030451 -0.005468 -0.039702 0.677156
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C 0.151292 0.000000
2 O -0.384705 0.000000
3 H 0.040554 0.000000
4 H 0.161316 0.000000
5 H 0.015771 0.000000
6 H 0.015771 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 0.223389 0.000000
2 O -0.223389 0.000000
Electronic spatial extent (au): <R**2>= 83.8698
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 1.4567 Y= 1.0380 Z= 0.0000 Tot= 1.7887
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -11.5305 YY= -13.0789 ZZ= -13.5276
XY= -2.1115 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.1818 YY= -0.3665 ZZ= -0.8153
XY= -2.1115 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 1.2575 YYY= -3.7207 ZZZ= 0.0000 XYY= 2.2891
XXY= -2.3845 XXZ= 0.0000 XZZ= 0.5847 YZZ= -0.5854
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -18.1985 YYYY= -60.4093 ZZZZ= -18.9035 XXXY= -1.1967
XXXZ= 0.0000 YYYX= -1.1602 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -11.8522 XXZZ= -6.5983 YYZZ= -13.4933
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8647
N-N= 4.031191798138D+01 E-N=-3.518091593770D+02 KE= 1.149251374342D+02
Symmetry A' KE= 1.083673374090D+02
Symmetry A" KE= 6.557800025167D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.550918 29.200392
2 O -11.276075 16.029751
3 O -1.351729 2.553103
4 O -0.919679 1.499531
5 O -0.683857 1.591826
6 O -0.612631 1.284463
7 O -0.586113 1.631982
8 O -0.495703 1.677083
9 O -0.442318 1.994437
10 V 0.184345 0.661494
11 V 0.223456 0.799064
12 V 0.266799 0.632320
13 V 0.267424 0.650586
14 V 0.365296 1.273612
15 V 0.627481 1.239129
16 V 0.643599 1.267797
17 V 0.728946 2.539585
18 V 0.803682 2.063072
19 V 0.858214 2.096077
20 V 0.896215 2.280432
21 V 0.898803 2.283660
22 V 1.114950 2.360692
23 V 1.149355 2.375083
24 V 1.167592 2.007929
25 V 1.275191 2.984651
26 V 1.329142 2.879216
27 V 1.451430 2.311788
28 V 1.593583 2.125727
29 V 1.658770 2.284695
30 V 1.676106 2.038959
31 V 1.863754 2.298460
32 V 1.903894 2.742633
33 V 1.934163 2.892413
34 V 1.943949 2.639876
35 V 2.010493 2.882292
36 V 2.132689 2.954453
37 V 2.289357 3.167519
38 V 2.359919 2.872378
39 V 2.397498 3.649208
40 V 2.509366 4.190303
41 V 2.739157 4.347006
42 V 2.746216 4.235878
43 V 2.770593 4.407246
44 V 3.305180 4.447509
45 V 3.398434 4.583406
46 V 3.437916 4.777743
47 V 3.600965 5.020995
48 V 4.088321 5.678321
Total kinetic energy from orbitals= 1.149251374342D+02
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 O(17) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
5 H(1) 0.00000 0.00000 0.00000 0.00000
6 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
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 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
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 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 O(17) 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
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 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
5 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
6 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 Mon Mar 25 23:57:39 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H4O1\LOOS\25-Mar-2019\
0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526798\H,1
,1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180.,0\X,1,1
.,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\H,1,1.1
0037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF
=-115.0491171\MP2=-115.3877983\MP3=-115.4073833\PUHF=-115.0491171\PMP2
-0=-115.3877983\MP4SDQ=-115.412305\CCSD=-115.4127063\CCSD(T)=-115.4204
61\RMSD=2.683e-09\PG=CS [SG(C1H2O1),X(H2)]\\@
The most important thing in communication is to hear what isn't being said.
-- Peter F. Drucker
Job cpu time: 0 days 0 hours 0 minutes 21.4 seconds.
File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:57:39 2019.
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