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srDFT_G2/G09/Large_core/Molecules/vtz/H3COH.out
eginer 429b6f404d re-added Large_core
2019-03-28 15:06:14 +01:00

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Entering Gaussian System, Link 0=g09
Input=H3COH.inp
Output=H3COH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192563.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192564.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 02:59:54 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 Wed Mar 27 02:59:54 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 Wed Mar 27 02:59:54 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 6 primitive shells out of 84 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000
0.8236000000D+04 0.5419783203D-03
0.1235000000D+04 0.4192873817D-02
0.2808000000D+03 0.2152216205D-01
0.7927000000D+02 0.8353432195D-01
0.2559000000D+02 0.2395828457D+00
0.8997000000D+01 0.4428528419D+00
0.3319000000D+01 0.3517995618D+00
Atom C1 Shell 2 S 6 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000
0.2808000000D+03 -0.5949224937D-04
0.7927000000D+02 -0.1148158310D-02
0.2559000000D+02 -0.1001913745D-01
0.8997000000D+01 -0.6121949230D-01
0.3319000000D+01 -0.1732698541D+00
0.3643000000D+00 0.1072915192D+01
Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000
0.9059000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 -0.087909850439 1.245358447892 0.000000000000
0.1285000000D+00 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 -0.087909850439 1.245358447892 0.000000000000
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C1 Shell 6 P 1 bf 8 - 10 -0.087909850439 1.245358447892 0.000000000000
0.3827000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 -0.087909850439 1.245358447892 0.000000000000
0.1209000000D+00 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 -0.087909850439 1.245358447892 0.000000000000
0.1097000000D+01 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 -0.087909850439 1.245358447892 0.000000000000
0.3180000000D+00 0.1000000000D+01
Atom C1 Shell 10 F 1 bf 24 - 30 -0.087909850439 1.245358447892 0.000000000000
0.7610000000D+00 0.1000000000D+01
Atom O2 Shell 11 S 7 bf 31 - 31 -0.087909850439 -1.429110438950 0.000000000000
0.1533000000D+05 0.5198089434D-03
0.2299000000D+04 0.4020256215D-02
0.5224000000D+03 0.2071282673D-01
0.1473000000D+03 0.8101055358D-01
0.4755000000D+02 0.2359629851D+00
0.1676000000D+02 0.4426534455D+00
0.6207000000D+01 0.3570644227D+00
Atom O2 Shell 12 S 6 bf 32 - 32 -0.087909850439 -1.429110438950 0.000000000000
0.5224000000D+03 -0.4421150084D-04
0.1473000000D+03 -0.1225910413D-02
0.4755000000D+02 -0.1055177248D-01
0.1676000000D+02 -0.6744526326D-01
0.6207000000D+01 -0.1711986073D+00
0.6882000000D+00 0.1073298561D+01
Atom O2 Shell 13 S 1 bf 33 - 33 -0.087909850439 -1.429110438950 0.000000000000
0.1752000000D+01 0.1000000000D+01
Atom O2 Shell 14 S 1 bf 34 - 34 -0.087909850439 -1.429110438950 0.000000000000
0.2384000000D+00 0.1000000000D+01
Atom O2 Shell 15 P 3 bf 35 - 37 -0.087909850439 -1.429110438950 0.000000000000
0.3446000000D+02 0.4116348957D-01
0.7749000000D+01 0.2577628359D+00
0.2280000000D+01 0.8024192744D+00
Atom O2 Shell 16 P 1 bf 38 - 40 -0.087909850439 -1.429110438950 0.000000000000
0.7156000000D+00 0.1000000000D+01
Atom O2 Shell 17 P 1 bf 41 - 43 -0.087909850439 -1.429110438950 0.000000000000
0.2140000000D+00 0.1000000000D+01
Atom O2 Shell 18 D 1 bf 44 - 48 -0.087909850439 -1.429110438950 0.000000000000
0.2314000000D+01 0.1000000000D+01
Atom O2 Shell 19 D 1 bf 49 - 53 -0.087909850439 -1.429110438950 0.000000000000
0.6450000000D+00 0.1000000000D+01
Atom O2 Shell 20 F 1 bf 54 - 60 -0.087909850439 -1.429110438950 0.000000000000
0.1428000000D+01 0.1000000000D+01
Atom H3 Shell 21 S 3 bf 61 - 61 -2.064624975089 1.847465053989 0.000000000000
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 22 S 1 bf 62 - 62 -2.064624975089 1.847465053989 0.000000000000
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 23 S 1 bf 63 - 63 -2.064624975089 1.847465053989 0.000000000000
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 24 P 1 bf 64 - 66 -2.064624975089 1.847465053989 0.000000000000
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 25 P 1 bf 67 - 69 -2.064624975089 1.847465053989 0.000000000000
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 26 D 1 bf 70 - 74 -2.064624975089 1.847465053989 0.000000000000
0.1057000000D+01 0.1000000000D+01
Atom H4 Shell 27 S 3 bf 75 - 75 1.641210976726 -1.985973206028 0.000000000000
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H4 Shell 28 S 1 bf 76 - 76 1.641210976726 -1.985973206028 0.000000000000
0.3258000000D+00 0.1000000000D+01
Atom H4 Shell 29 S 1 bf 77 - 77 1.641210976726 -1.985973206028 0.000000000000
0.1027000000D+00 0.1000000000D+01
Atom H4 Shell 30 P 1 bf 78 - 80 1.641210976726 -1.985973206028 0.000000000000
0.1407000000D+01 0.1000000000D+01
Atom H4 Shell 31 P 1 bf 81 - 83 1.641210976726 -1.985973206028 0.000000000000
0.3880000000D+00 0.1000000000D+01
Atom H4 Shell 32 D 1 bf 84 - 88 1.641210976726 -1.985973206028 0.000000000000
0.1057000000D+01 0.1000000000D+01
Atom H5 Shell 33 S 3 bf 89 - 89 0.827075952253 2.049620488145 1.685197975052
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H5 Shell 34 S 1 bf 90 - 90 0.827075952253 2.049620488145 1.685197975052
0.3258000000D+00 0.1000000000D+01
Atom H5 Shell 35 S 1 bf 91 - 91 0.827075952253 2.049620488145 1.685197975052
0.1027000000D+00 0.1000000000D+01
Atom H5 Shell 36 P 1 bf 92 - 94 0.827075952253 2.049620488145 1.685197975052
0.1407000000D+01 0.1000000000D+01
Atom H5 Shell 37 P 1 bf 95 - 97 0.827075952253 2.049620488145 1.685197975052
0.3880000000D+00 0.1000000000D+01
Atom H5 Shell 38 D 1 bf 98 - 102 0.827075952253 2.049620488145 1.685197975052
0.1057000000D+01 0.1000000000D+01
Atom H6 Shell 39 S 3 bf 103 - 103 0.827075952253 2.049620488145 -1.685197975052
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H6 Shell 40 S 1 bf 104 - 104 0.827075952253 2.049620488145 -1.685197975052
0.3258000000D+00 0.1000000000D+01
Atom H6 Shell 41 S 1 bf 105 - 105 0.827075952253 2.049620488145 -1.685197975052
0.1027000000D+00 0.1000000000D+01
Atom H6 Shell 42 P 1 bf 106 - 108 0.827075952253 2.049620488145 -1.685197975052
0.1407000000D+01 0.1000000000D+01
Atom H6 Shell 43 P 1 bf 109 - 111 0.827075952253 2.049620488145 -1.685197975052
0.3880000000D+00 0.1000000000D+01
Atom H6 Shell 44 D 1 bf 112 - 116 0.827075952253 2.049620488145 -1.685197975052
0.1057000000D+01 0.1000000000D+01
There are 85 symmetry adapted cartesian basis functions of A' symmetry.
There are 45 symmetry adapted cartesian basis functions of A" symmetry.
There are 74 symmetry adapted basis functions of A' symmetry.
There are 42 symmetry adapted basis functions of A" symmetry.
116 basis functions, 172 primitive gaussians, 130 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 Wed Mar 27 02:59:54 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 116 RedAO= T EigKep= 1.94D-03 NBF= 74 42
NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 74 42
Leave Link 302 at Wed Mar 27 02:59:54 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 02:59:54 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+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= -115.267060349923
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') (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") (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 Wed Mar 27 02:59:55 2019, MaxMem= 33554432 cpu: 0.2
(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.
IVT= 71146 IEndB= 71146 NGot= 33554432 MDV= 33516957
LenX= 33516957 LenY= 33499616
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.
Fock matrices will be formed incrementally for 20 cycles.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 990000000 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.
E= -114.965227029908
DIIS: error= 3.37D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -114.965227029908 IErMin= 1 ErrMin= 3.37D-02
ErrMax= 3.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-01 BMatP= 2.49D-01
IDIUse=3 WtCom= 6.63D-01 WtEn= 3.37D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.569 Goal= None Shift= 0.000
GapD= 0.569 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.39D-03 MaxDP=5.38D-02 OVMax= 1.02D-01
Cycle 2 Pass 0 IDiag 1:
RMSU= 2.38D-03 CP: 9.93D-01
E= -115.064093627139 Delta-E= -0.098866597231 Rises=F Damp=F
DIIS: error= 1.84D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -115.064093627139 IErMin= 2 ErrMin= 1.84D-02
ErrMax= 1.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-02 BMatP= 2.49D-01
IDIUse=3 WtCom= 8.16D-01 WtEn= 1.84D-01
Coeff-Com: 0.215D+00 0.785D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.176D+00 0.824D+00
Gap= 0.619 Goal= None Shift= 0.000
RMSDP=1.07D-03 MaxDP=2.98D-02 DE=-9.89D-02 OVMax= 4.38D-02
Cycle 3 Pass 0 IDiag 1:
RMSU= 5.66D-04 CP: 1.00D+00 6.25D-01
E= -115.086550123843 Delta-E= -0.022456496704 Rises=F Damp=F
DIIS: error= 4.89D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -115.086550123843 IErMin= 3 ErrMin= 4.89D-03
ErrMax= 4.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-03 BMatP= 3.63D-02
IDIUse=3 WtCom= 9.51D-01 WtEn= 4.89D-02
Coeff-Com: -0.191D-01 0.211D+00 0.808D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.181D-01 0.200D+00 0.818D+00
Gap= 0.587 Goal= None Shift= 0.000
RMSDP=2.36D-04 MaxDP=6.90D-03 DE=-2.25D-02 OVMax= 1.22D-02
Cycle 4 Pass 0 IDiag 1:
RMSU= 1.26D-04 CP: 1.00D+00 7.00D-01 8.49D-01
E= -115.088834394526 Delta-E= -0.002284270683 Rises=F Damp=F
DIIS: error= 8.34D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -115.088834394526 IErMin= 4 ErrMin= 8.34D-04
ErrMax= 8.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-05 BMatP= 3.64D-03
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.34D-03
Coeff-Com: -0.797D-02 0.289D-01 0.195D+00 0.784D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.791D-02 0.287D-01 0.194D+00 0.786D+00
Gap= 0.586 Goal= None Shift= 0.000
RMSDP=4.89D-05 MaxDP=8.70D-04 DE=-2.28D-03 OVMax= 2.63D-03
Cycle 5 Pass 0 IDiag 1:
RMSU= 4.04D-05 CP: 1.00D+00 7.00D-01 8.97D-01 9.56D-01
E= -115.088913055558 Delta-E= -0.000078661032 Rises=F Damp=F
DIIS: error= 2.65D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -115.088913055558 IErMin= 5 ErrMin= 2.65D-04
ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-06 BMatP= 9.23D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03
Coeff-Com: 0.141D-02-0.175D-01-0.667D-01 0.102D-01 0.107D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.141D-02-0.175D-01-0.666D-01 0.101D-01 0.107D+01
Gap= 0.586 Goal= None Shift= 0.000
RMSDP=2.15D-05 MaxDP=4.42D-04 DE=-7.87D-05 OVMax= 8.62D-04
Cycle 6 Pass 0 IDiag 1:
RMSU= 7.71D-06 CP: 1.00D+00 6.99D-01 9.09D-01 1.08D+00 1.26D+00
E= -115.088920810525 Delta-E= -0.000007754966 Rises=F Damp=F
DIIS: error= 4.45D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -115.088920810525 IErMin= 6 ErrMin= 4.45D-05
ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 5.16D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.433D-03-0.172D-02-0.883D-02-0.453D-01-0.751D-01 0.113D+01
Coeff: 0.433D-03-0.172D-02-0.883D-02-0.453D-01-0.751D-01 0.113D+01
Gap= 0.587 Goal= None Shift= 0.000
RMSDP=6.61D-06 MaxDP=1.20D-04 DE=-7.75D-06 OVMax= 2.83D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 7 Pass 1 IDiag 1:
E= -115.088921049613 Delta-E= -0.000000239088 Rises=F Damp=F
DIIS: error= 8.62D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -115.088921049613 IErMin= 1 ErrMin= 8.62D-06
ErrMax= 8.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-09 BMatP= 8.70D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.587 Goal= None Shift= 0.000
RMSDP=6.61D-06 MaxDP=1.20D-04 DE=-2.39D-07 OVMax= 5.47D-05
Cycle 8 Pass 1 IDiag 1:
RMSU= 9.59D-07 CP: 1.00D+00
E= -115.088921067672 Delta-E= -0.000000018059 Rises=F Damp=F
DIIS: error= 4.25D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -115.088921067672 IErMin= 2 ErrMin= 4.25D-06
ErrMax= 4.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 8.70D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.255D+00 0.125D+01
Coeff: -0.255D+00 0.125D+01
Gap= 0.587 Goal= None Shift= 0.000
RMSDP=5.29D-07 MaxDP=1.34D-05 DE=-1.81D-08 OVMax= 3.46D-05
Cycle 9 Pass 1 IDiag 1:
RMSU= 1.88D-07 CP: 1.00D+00 1.51D+00
E= -115.088921071543 Delta-E= -0.000000003871 Rises=F Damp=F
DIIS: error= 2.48D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -115.088921071543 IErMin= 3 ErrMin= 2.48D-06
ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-10 BMatP= 1.57D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.276D+00 0.421D+00 0.855D+00
Coeff: -0.276D+00 0.421D+00 0.855D+00
Gap= 0.587 Goal= None Shift= 0.000
RMSDP=2.17D-07 MaxDP=5.81D-06 DE=-3.87D-09 OVMax= 1.22D-05
Cycle 10 Pass 1 IDiag 1:
RMSU= 9.05D-08 CP: 1.00D+00 1.72D+00 9.56D-01
E= -115.088921072142 Delta-E= -0.000000000599 Rises=F Damp=F
DIIS: error= 2.32D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -115.088921072142 IErMin= 4 ErrMin= 2.32D-07
ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-12 BMatP= 4.64D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.518D-01-0.118D+00-0.116D+00 0.118D+01
Coeff: 0.518D-01-0.118D+00-0.116D+00 0.118D+01
Gap= 0.587 Goal= None Shift= 0.000
RMSDP=3.54D-08 MaxDP=6.51D-07 DE=-5.99D-10 OVMax= 2.02D-06
Cycle 11 Pass 1 IDiag 1:
RMSU= 8.70D-09 CP: 1.00D+00 1.73D+00 1.03D+00 1.31D+00
E= -115.088921072154 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 8.28D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -115.088921072154 IErMin= 5 ErrMin= 8.28D-08
ErrMax= 8.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-13 BMatP= 6.39D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.140D-01-0.226D-01-0.383D-01 0.349D-01 0.101D+01
Coeff: 0.140D-01-0.226D-01-0.383D-01 0.349D-01 0.101D+01
Gap= 0.587 Goal= None Shift= 0.000
RMSDP=5.49D-09 MaxDP=9.45D-08 DE=-1.21D-11 OVMax= 3.37D-07
SCF Done: E(ROHF) = -115.088921072 A.U. after 11 cycles
NFock= 11 Conv=0.55D-08 -V/T= 2.0014
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.149225622275D+02 PE=-3.518290141534D+02 EE= 8.150561287238D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 03:00:06 2019, MaxMem= 33554432 cpu: 9.8
(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= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+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 1.99D-04
Largest core mixing into a valence orbital is 2.43D-05
Largest valence mixing into a core orbital is 1.99D-04
Largest core mixing into a valence orbital is 2.43D-05
Range of M.O.s used for correlation: 3 116
NBasis= 116 NAE= 9 NBE= 9 NFC= 2 NFV= 0
NROrb= 114 NOA= 7 NOB= 7 NVA= 107 NVB= 107
**** Warning!!: The largest alpha MO coefficient is 0.11577102D+02
**** Warning!!: The largest beta MO coefficient is 0.11577102D+02
Singles contribution to E2= -0.4117387632D-13
Leave Link 801 at Wed Mar 27 03:00:07 2019, MaxMem= 33554432 cpu: 1.1
(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= 33001758
LASXX= 2487893 LTotXX= 2487893 LenRXX= 5057072
LTotAB= 2569179 MaxLAS= 5619516 LenRXY= 0
NonZer= 7544965 LenScr= 11796480 LnRSAI= 5619516
LnScr1= 8912896 LExtra= 0 Total= 31385964
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= 33001758
LASXX= 2487893 LTotXX= 2487893 LenRXX= 4751247
LTotAB= 2263354 MaxLAS= 5619516 LenRXY= 0
NonZer= 7239140 LenScr= 11534336 LnRSAI= 5619516
LnScr1= 8912896 LExtra= 0 Total= 30817995
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 = 0.1327168249D-01 E2= -0.4911042183D-01
alpha-beta T2 = 0.8494236892D-01 E2= -0.3301800236D+00
beta-beta T2 = 0.1327168249D-01 E2= -0.4911042183D-01
ANorm= 0.1054270238D+01
E2 = -0.4284008672D+00 EUMP2 = -0.11551732193938D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.11508892107D+03 E(PMP2)= -0.11551732194D+03
Leave Link 804 at Wed Mar 27 03:00:15 2019, MaxMem= 33554432 cpu: 7.3
(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.
Would need an additional 1253634 words for in-memory AO integral storage.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T 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= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
MP4(R+Q)= 0.23095086D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 7.8068143D-02 conv= 1.00D-05.
RLE energy= -0.4207016377
E3= -0.15254953D-01 EROMP3= -0.11553257689D+03
E4(SDQ)= -0.38217434D-02 ROMP4(SDQ)= -0.11553639864D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.42056073 E(Corr)= -115.50948181
NORM(A)= 0.10519610D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 4.3318479D-01 conv= 1.00D-05.
RLE energy= -0.4234052263
DE(Corr)= -0.43543325 E(CORR)= -115.52435432 Delta=-1.49D-02
NORM(A)= 0.10527353D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 3.6785291D-01 conv= 1.00D-05.
RLE energy= -0.4353355608
DE(Corr)= -0.43716867 E(CORR)= -115.52608974 Delta=-1.74D-03
NORM(A)= 0.10570397D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 1.9940328D-01 conv= 1.00D-05.
RLE energy= -0.4501770146
DE(Corr)= -0.44165938 E(CORR)= -115.53058045 Delta=-4.49D-03
NORM(A)= 0.10645040D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 5.5452348D-02 conv= 1.00D-05.
RLE energy= -0.4465250020
DE(Corr)= -0.44840652 E(CORR)= -115.53732759 Delta=-6.75D-03
NORM(A)= 0.10625945D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 8.5030876D-03 conv= 1.00D-05.
RLE energy= -0.4469860292
DE(Corr)= -0.44677121 E(CORR)= -115.53569228 Delta= 1.64D-03
NORM(A)= 0.10628542D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 8.1939278D-04 conv= 1.00D-05.
RLE energy= -0.4469808550
DE(Corr)= -0.44698158 E(CORR)= -115.53590265 Delta=-2.10D-04
NORM(A)= 0.10628559D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 3.3342732D-04 conv= 1.00D-05.
RLE energy= -0.4469821463
DE(Corr)= -0.44698360 E(CORR)= -115.53590468 Delta=-2.03D-06
NORM(A)= 0.10628555D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 1.1546899D-04 conv= 1.00D-05.
RLE energy= -0.4469820386
DE(Corr)= -0.44698155 E(CORR)= -115.53590262 Delta= 2.05D-06
NORM(A)= 0.10628558D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 4.6419860D-05 conv= 1.00D-05.
RLE energy= -0.4469817861
DE(Corr)= -0.44698192 E(CORR)= -115.53590300 Delta=-3.76D-07
NORM(A)= 0.10628559D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 1.7144589D-05 conv= 1.00D-05.
RLE energy= -0.4469818968
DE(Corr)= -0.44698187 E(CORR)= -115.53590294 Delta= 5.54D-08
NORM(A)= 0.10628560D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 4.7198816D-06 conv= 1.00D-05.
RLE energy= -0.4469819251
DE(Corr)= -0.44698192 E(CORR)= -115.53590299 Delta=-4.69D-08
NORM(A)= 0.10628560D+01
CI/CC converged in 12 iterations to DelEn=-4.69D-08 Conv= 1.00D-07 ErrA1= 4.72D-06 Conv= 1.00D-05
Largest amplitude= 2.28D-02
Time for triples= 197.21 seconds.
T4(CCSD)= -0.15272837D-01
T5(CCSD)= 0.46752645D-03
CCSD(T)= -0.11555070830D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 03:15:38 2019, MaxMem= 33554432 cpu: 279.7
(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') (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") (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 -- -20.55358 -11.27120 -1.35586 -0.92145 -0.68887
Alpha occ. eigenvalues -- -0.61660 -0.59124 -0.50054 -0.44826
Alpha virt. eigenvalues -- 0.13829 0.17794 0.22047 0.22361 0.29150
Alpha virt. eigenvalues -- 0.38719 0.40532 0.54481 0.58343 0.62016
Alpha virt. eigenvalues -- 0.62446 0.63664 0.68960 0.70115 0.72019
Alpha virt. eigenvalues -- 0.83162 0.86581 0.87036 0.92828 1.06697
Alpha virt. eigenvalues -- 1.09880 1.17844 1.19041 1.26069 1.26972
Alpha virt. eigenvalues -- 1.28010 1.36928 1.44345 1.48750 1.51958
Alpha virt. eigenvalues -- 1.54314 1.58161 1.61740 1.76468 2.09228
Alpha virt. eigenvalues -- 2.18085 2.20110 2.30424 2.32385 2.49224
Alpha virt. eigenvalues -- 2.51204 2.58071 2.80099 2.94785 3.05744
Alpha virt. eigenvalues -- 3.10445 3.11713 3.14440 3.22595 3.24074
Alpha virt. eigenvalues -- 3.31099 3.31160 3.34029 3.38755 3.49621
Alpha virt. eigenvalues -- 3.61315 3.63118 3.69369 3.70366 3.74463
Alpha virt. eigenvalues -- 3.75777 3.80954 3.82717 3.90082 3.99723
Alpha virt. eigenvalues -- 4.02075 4.11568 4.15543 4.16645 4.24162
Alpha virt. eigenvalues -- 4.25061 4.28306 4.39412 4.43212 4.45816
Alpha virt. eigenvalues -- 4.54927 4.57299 4.70689 4.76813 4.97803
Alpha virt. eigenvalues -- 5.02263 5.03685 5.19486 5.25557 5.29842
Alpha virt. eigenvalues -- 5.35771 5.40365 5.52442 5.52591 5.54329
Alpha virt. eigenvalues -- 5.78633 5.94156 6.18572 6.20381 6.24114
Alpha virt. eigenvalues -- 6.43793 6.64021 6.99000 7.12216 7.17419
Alpha virt. eigenvalues -- 7.23313 7.35450 7.42561 7.59520 7.90942
Alpha virt. eigenvalues -- 12.12646 13.61469
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -20.55358 -11.27120 -1.35586 -0.92145 -0.68887
1 1 C 1S 0.00006 0.97895 -0.06358 -0.16323 -0.02024
2 2S 0.00050 -0.00668 0.15037 0.40451 0.05079
3 3S -0.00031 0.04089 0.03050 0.08726 0.01082
4 4S -0.00159 0.00502 0.02620 0.15895 0.04595
5 5PX -0.00001 0.00010 0.00233 -0.00907 0.10464
6 5PY 0.00010 -0.00094 -0.05242 0.03615 0.10579
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00021 -0.00015 0.00185 -0.01171 0.13660
9 6PY -0.00159 0.00158 -0.06082 0.03872 0.13230
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00015 -0.00001 -0.00033 0.00403 0.05850
12 7PY 0.00002 0.00067 -0.00706 0.02171 0.04716
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O O O O V
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11 12 13 14 15
V V V V V
Eigenvalues -- 0.17794 0.22047 0.22361 0.29150 0.38719
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V V V V V
Eigenvalues -- 0.40532 0.54481 0.58343 0.62016 0.62446
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102 6D-2 -0.00423 -0.00408 -0.00498 -0.01063 -0.00455
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104 2S 1.77984 -0.18347 -0.32634 0.79800 -0.77384
105 3S 0.97326 -0.51159 -0.82000 2.25171 -0.65616
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107 4PY -0.00166 -0.00897 0.00295 0.00106 0.00943
108 4PZ 0.02906 -0.00333 0.01098 0.00042 -0.01048
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116 6D-2 0.00423 -0.00408 -0.00498 0.01063 -0.00455
21 22 23 24 25
V V V V V
Eigenvalues -- 0.63664 0.68960 0.70115 0.72019 0.83162
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26 27 28 29 30
V V V V V
Eigenvalues -- 0.86581 0.87036 0.92828 1.06697 1.09880
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31 32 33 34 35
V V V V V
Eigenvalues -- 1.17844 1.19041 1.26069 1.26972 1.28010
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104 2S -1.39717 2.18231 -1.69761 -0.06561 -0.49814
105 3S -0.18362 0.56325 0.45838 0.42648 -0.32032
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108 4PZ -0.02211 0.06182 -0.02433 -0.03750 0.01992
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116 6D-2 -0.01617 0.01116 0.00416 -0.01006 -0.00087
36 37 38 39 40
V V V V V
Eigenvalues -- 1.36928 1.44345 1.48750 1.51958 1.54314
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105 3S -0.08386 -0.54610 0.99348 -1.27310 -0.74885
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41 42 43 44 45
V V V V V
Eigenvalues -- 1.58161 1.61740 1.76468 2.09228 2.18085
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46 47 48 49 50
V V V V V
Eigenvalues -- 2.20110 2.30424 2.32385 2.49224 2.51204
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62 2S 0.00000 1.52663 0.19581 0.00000 4.23823
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104 2S 0.86977 -0.63565 -0.54862 -2.82054 0.07861
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116 6D-2 0.03802 -0.05329 0.03817 0.02356 -0.01538
51 52 53 54 55
V V V V V
Eigenvalues -- 2.58071 2.80099 2.94785 3.05744 3.10445
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80 4PZ 0.00000 0.00000 0.00000 -0.04615 0.00366
81 5PX 0.18314 0.47033 0.14238 0.00000 0.00000
82 5PY -0.41733 -0.30287 0.00453 0.00000 0.00000
83 5PZ 0.00000 0.00000 0.00000 0.01084 0.00506
84 6D 0 0.01925 0.12087 -0.13433 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 -0.01044 0.00874
86 6D-1 0.00000 0.00000 0.00000 -0.03630 -0.12036
87 6D+2 -0.00561 0.00783 -0.08314 0.00000 0.00000
88 6D-2 0.00630 0.03039 -0.03011 0.00000 0.00000
89 5 H 1S 0.66465 0.09399 0.23744 0.26495 -0.01938
90 2S -3.23765 -1.50377 -1.53441 -4.21529 0.12434
91 3S -0.59879 -0.24319 -0.10670 -0.38856 0.02368
92 4PX 0.02692 0.05310 0.09910 0.11459 -0.15575
93 4PY 0.02719 0.11135 0.01452 -0.03688 -0.03712
94 4PZ 0.07706 0.05579 0.04150 0.27402 0.09725
95 5PX 0.47653 0.24726 0.01829 0.79166 0.38320
96 5PY 0.44867 0.03469 0.40280 0.81905 -0.06302
97 5PZ 0.94236 0.59724 0.47849 1.17375 -0.23579
98 6D 0 -0.06988 -0.00178 0.02584 -0.19469 0.01303
99 6D+1 -0.03218 -0.09112 -0.05067 -0.12336 -0.02865
100 6D-1 -0.00998 -0.04178 -0.00946 -0.02411 -0.04876
101 6D+2 -0.03379 0.09531 -0.10077 -0.00902 -0.04063
102 6D-2 -0.04601 -0.08014 -0.05270 -0.04480 0.14064
103 6 H 1S 0.66465 0.09399 0.23744 -0.26495 0.01938
104 2S -3.23765 -1.50377 -1.53441 4.21529 -0.12434
105 3S -0.59879 -0.24319 -0.10670 0.38856 -0.02368
106 4PX 0.02692 0.05310 0.09910 -0.11459 0.15575
107 4PY 0.02719 0.11135 0.01452 0.03688 0.03712
108 4PZ -0.07706 -0.05579 -0.04150 0.27402 0.09725
109 5PX 0.47653 0.24726 0.01829 -0.79166 -0.38320
110 5PY 0.44867 0.03469 0.40280 -0.81905 0.06302
111 5PZ -0.94236 -0.59724 -0.47849 1.17375 -0.23579
112 6D 0 -0.06988 -0.00178 0.02584 0.19469 -0.01303
113 6D+1 0.03218 0.09112 0.05067 -0.12336 -0.02865
114 6D-1 0.00998 0.04178 0.00946 -0.02411 -0.04876
115 6D+2 -0.03379 0.09531 -0.10077 0.00902 0.04063
116 6D-2 -0.04601 -0.08014 -0.05270 0.04480 -0.14064
56 57 58 59 60
V V V V V
Eigenvalues -- 3.11713 3.14440 3.22595 3.24074 3.31099
1 1 C 1S -0.01028 0.00000 -0.00372 0.00000 0.00000
2 2S 0.02592 0.00000 0.06778 0.00000 0.00000
3 3S 0.04491 0.00000 0.06517 0.00000 0.00000
4 4S -0.00524 0.00000 -0.55232 0.00000 0.00000
5 5PX -0.65963 0.00000 -0.35424 0.00000 0.00000
6 5PY -0.14400 0.00000 -0.23673 0.00000 0.00000
7 5PZ 0.00000 -0.07149 0.00000 -0.13039 -0.77504
8 6PX 3.19070 0.00000 1.69915 0.00000 0.00000
9 6PY 0.33363 0.00000 0.45886 0.00000 0.00000
10 6PZ 0.00000 0.41128 0.00000 0.48398 3.42998
11 7PX 0.83790 0.00000 0.50981 0.00000 0.00000
12 7PY -0.01381 0.00000 0.24410 0.00000 0.00000
13 7PZ 0.00000 0.48136 0.00000 0.13739 0.86538
14 8D 0 0.07730 0.00000 -0.30746 0.00000 0.00000
15 8D+1 0.00000 -0.63612 0.00000 0.19189 0.50878
16 8D-1 0.00000 0.50466 0.00000 0.40865 0.52003
17 8D+2 0.09118 0.00000 0.26139 0.00000 0.00000
18 8D-2 -0.36447 0.00000 0.32319 0.00000 0.00000
19 9D 0 0.84791 0.00000 1.14641 0.00000 0.00000
20 9D+1 0.00000 1.27989 0.00000 -0.09719 0.17741
21 9D-1 0.00000 -0.79103 0.00000 -0.33384 0.06622
22 9D+2 -0.72163 0.00000 -0.79100 0.00000 0.00000
23 9D-2 1.04226 0.00000 -0.46705 0.00000 0.00000
24 10F 0 0.00000 0.12454 0.00000 0.40168 -0.22006
25 10F+1 0.07936 0.00000 -0.22609 0.00000 0.00000
26 10F-1 -0.06238 0.00000 0.20184 0.00000 0.00000
27 10F+2 0.00000 -0.12450 0.00000 0.49475 -0.24881
28 10F-2 0.00000 0.12550 0.00000 -0.43880 -0.21519
29 10F+3 0.31187 0.00000 -0.29085 0.00000 0.00000
30 10F-3 0.13264 0.00000 -0.11382 0.00000 0.00000
31 2 O 1S -0.02108 0.00000 -0.01705 0.00000 0.00000
32 2S -0.12538 0.00000 -0.03531 0.00000 0.00000
33 3S -0.00281 0.00000 0.01207 0.00000 0.00000
34 4S 0.02509 0.00000 0.43334 0.00000 0.00000
35 5PX 0.08604 0.00000 0.01411 0.00000 0.00000
36 5PY 0.05353 0.00000 0.04975 0.00000 0.00000
37 5PZ 0.00000 -0.00190 0.00000 0.13144 -0.17201
38 6PX -0.08209 0.00000 -0.03455 0.00000 0.00000
39 6PY 0.06656 0.00000 -0.00008 0.00000 0.00000
40 6PZ 0.00000 -0.04442 0.00000 -0.08599 0.07369
41 7PX 0.10611 0.00000 -0.57734 0.00000 0.00000
42 7PY -0.20785 0.00000 0.03981 0.00000 0.00000
43 7PZ 0.00000 -0.46421 0.00000 0.03250 -0.50714
44 8D 0 0.00157 0.00000 0.00029 0.00000 0.00000
45 8D+1 0.00000 -0.00839 0.00000 0.00046 0.00230
46 8D-1 0.00000 -0.00794 0.00000 -0.01707 0.01373
47 8D+2 0.00889 0.00000 0.01277 0.00000 0.00000
48 8D-2 -0.02564 0.00000 -0.00567 0.00000 0.00000
49 9D 0 -0.24448 0.00000 -0.14495 0.00000 0.00000
50 9D+1 0.00000 -0.19990 0.00000 -0.10979 -0.04489
51 9D-1 0.00000 -0.37219 0.00000 0.17805 -0.39111
52 9D+2 0.19324 0.00000 0.14137 0.00000 0.00000
53 9D-2 -0.10117 0.00000 -0.64901 0.00000 0.00000
54 10F 0 0.00000 0.03004 0.00000 0.03649 -0.00163
55 10F+1 0.03552 0.00000 0.02388 0.00000 0.00000
56 10F-1 -0.00987 0.00000 -0.01422 0.00000 0.00000
57 10F+2 0.00000 0.03211 0.00000 0.07668 0.01195
58 10F-2 0.00000 0.02356 0.00000 0.05333 -0.00210
59 10F+3 -0.05088 0.00000 -0.03886 0.00000 0.00000
60 10F-3 0.03921 0.00000 0.00387 0.00000 0.00000
61 3 H 1S -0.15026 0.00000 0.00353 0.00000 0.00000
62 2S 3.28549 0.00000 1.83547 0.00000 0.00000
63 3S 0.26050 0.00000 0.14494 0.00000 0.00000
64 4PX 0.25821 0.00000 0.09275 0.00000 0.00000
65 4PY 0.20889 0.00000 -0.15855 0.00000 0.00000
66 4PZ 0.00000 0.13118 0.00000 0.05447 0.01214
67 5PX 1.14349 0.00000 0.53224 0.00000 0.00000
68 5PY -0.64171 0.00000 -0.44608 0.00000 0.00000
69 5PZ 0.00000 0.48548 0.00000 -0.18138 -0.37822
70 6D 0 -0.13031 0.00000 0.24638 0.00000 0.00000
71 6D+1 0.00000 0.19421 0.00000 -0.04357 -0.04894
72 6D-1 0.00000 -0.13990 0.00000 0.01218 0.12459
73 6D+2 0.14711 0.00000 0.17223 0.00000 0.00000
74 6D-2 0.04519 0.00000 -0.23881 0.00000 0.00000
75 4 H 1S -0.50259 0.00000 -0.49245 0.00000 0.00000
76 2S 0.46656 0.00000 0.47945 0.00000 0.00000
77 3S -0.26563 0.00000 -0.12602 0.00000 0.00000
78 4PX -0.12468 0.00000 -0.15353 0.00000 0.00000
79 4PY -0.00653 0.00000 -0.14613 0.00000 0.00000
80 4PZ 0.00000 -0.06133 0.00000 -0.01184 0.07988
81 5PX -0.00983 0.00000 0.22838 0.00000 0.00000
82 5PY 0.16073 0.00000 0.20152 0.00000 0.00000
83 5PZ 0.00000 0.06938 0.00000 0.07006 0.02702
84 6D 0 0.12874 0.00000 -0.03037 0.00000 0.00000
85 6D+1 0.00000 0.05265 0.00000 0.14681 -0.03238
86 6D-1 0.00000 0.26696 0.00000 0.35188 -0.13379
87 6D+2 0.12601 0.00000 -0.09948 0.00000 0.00000
88 6D-2 0.07699 0.00000 0.04421 0.00000 0.00000
89 5 H 1S 0.03070 0.05896 -0.01976 0.07275 0.18417
90 2S -1.57064 -0.65732 -0.78007 -0.21750 -2.39642
91 3S -0.10281 -0.12861 -0.03493 -0.16158 -0.47873
92 4PX 0.08894 -0.12047 0.09245 -0.10991 -0.14430
93 4PY -0.10000 0.17890 0.09346 -0.20916 -0.03837
94 4PZ 0.08601 0.09714 -0.04628 -0.06617 -0.24972
95 5PX 0.06232 -0.10759 0.41469 0.18292 0.86503
96 5PY 0.31621 0.30895 0.07332 0.51887 0.65064
97 5PZ 0.63107 0.07954 0.16583 0.09788 1.21042
98 6D 0 -0.02823 -0.03237 0.08781 0.06182 -0.03576
99 6D+1 -0.12560 0.16311 -0.03563 -0.06998 0.02263
100 6D-1 -0.04010 -0.20459 -0.08292 0.02245 -0.10375
101 6D+2 -0.05595 -0.02284 -0.12488 0.14587 -0.10215
102 6D-2 0.11037 0.01840 -0.08212 0.04762 -0.14929
103 6 H 1S 0.03070 -0.05896 -0.01976 -0.07275 -0.18417
104 2S -1.57064 0.65732 -0.78007 0.21750 2.39642
105 3S -0.10281 0.12861 -0.03493 0.16158 0.47873
106 4PX 0.08894 0.12047 0.09245 0.10991 0.14430
107 4PY -0.10000 -0.17890 0.09346 0.20916 0.03837
108 4PZ -0.08601 0.09714 0.04628 -0.06617 -0.24972
109 5PX 0.06232 0.10759 0.41469 -0.18292 -0.86503
110 5PY 0.31621 -0.30895 0.07332 -0.51887 -0.65064
111 5PZ -0.63107 0.07954 -0.16583 0.09788 1.21042
112 6D 0 -0.02823 0.03237 0.08781 -0.06182 0.03576
113 6D+1 0.12560 0.16311 0.03563 -0.06998 0.02263
114 6D-1 0.04010 -0.20459 0.08292 0.02245 -0.10375
115 6D+2 -0.05595 0.02284 -0.12488 -0.14587 0.10215
116 6D-2 0.11037 -0.01840 -0.08212 -0.04762 0.14929
61 62 63 64 65
V V V V V
Eigenvalues -- 3.31160 3.34029 3.38755 3.49621 3.61315
1 1 C 1S 0.00389 -0.01214 0.01025 -0.02616 0.00000
2 2S 0.07339 0.04351 0.04360 0.09597 0.00000
3 3S -0.02522 0.16775 0.08509 0.18426 0.00000
4 4S 0.31162 -0.03197 -0.33411 -0.31020 0.00000
5 5PX -0.64619 -0.09158 0.08010 -0.28175 0.00000
6 5PY -0.08073 -0.34998 -0.28676 -0.20629 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00664
8 6PX 2.95663 0.33694 -0.39318 1.27837 0.00000
9 6PY 0.11364 1.54557 1.12624 0.94033 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.01509
11 7PX 0.53869 0.39818 -0.59470 -0.09656 0.00000
12 7PY 0.07450 0.07835 0.05336 0.20233 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.05489
14 8D 0 0.51601 0.23745 0.52203 0.19673 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01549
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.03481
17 8D+2 -0.50591 0.38008 0.42453 -0.35198 0.00000
18 8D-2 0.32510 0.61509 -0.38957 -0.15523 0.00000
19 9D 0 -0.14895 0.28883 -0.89206 0.37053 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.02110
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.05525
22 9D+2 -0.01157 -0.04490 -0.06665 1.03630 0.00000
23 9D-2 0.21200 -0.60502 0.48291 0.65344 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.07877
25 10F+1 -0.06164 0.10901 -0.30134 0.30558 0.00000
26 10F-1 -0.16906 -0.25055 0.20028 -0.07946 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.17675
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.01899
29 10F+3 -0.16277 0.33349 -0.29729 -0.29631 0.00000
30 10F-3 0.25362 0.22008 -0.06168 -0.38136 0.00000
31 2 O 1S 0.02123 -0.02979 -0.03041 -0.02393 0.00000
32 2S 0.07715 -0.08612 -0.16976 0.17437 0.00000
33 3S -0.01260 -0.01030 -0.05240 0.06767 0.00000
34 4S 1.08529 1.05151 1.58528 1.06185 0.00000
35 5PX -0.03188 0.07103 -0.06428 0.00532 0.00000
36 5PY -0.14490 0.37553 0.37502 0.17516 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.12286
38 6PX 0.19652 -0.04394 0.28843 -0.04750 0.00000
39 6PY -0.06097 -0.14506 -0.36994 0.32398 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.07396
41 7PX 0.57911 -0.11738 0.60313 0.18300 0.00000
42 7PY -0.33986 1.01127 0.57678 0.33654 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.07918
44 8D 0 -0.00912 0.00884 0.01607 0.01489 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01170
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00298
47 8D+2 -0.00017 0.04240 0.02457 0.00488 0.00000
48 8D-2 0.01605 0.00334 0.00900 0.00064 0.00000
49 9D 0 0.03318 -0.31696 -0.10755 -0.17529 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.04659
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.10402
52 9D+2 0.31409 -0.37342 -0.29834 -0.22618 0.00000
53 9D-2 -0.37025 0.27193 -0.14615 -0.02027 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00737
55 10F+1 -0.02904 0.02582 -0.07167 0.03970 0.00000
56 10F-1 0.02132 0.02585 0.00082 -0.06754 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00662
58 10F-2 0.00000 0.00000 0.00000 0.00000 -0.01199
59 10F+3 0.00158 0.07777 -0.03798 -0.03056 0.00000
60 10F-3 -0.03039 -0.03092 0.02533 -0.07753 0.00000
61 3 H 1S -0.08881 -0.14428 0.02045 -0.14141 0.00000
62 2S 2.15926 0.08826 -0.73016 0.63477 0.00000
63 3S 0.49240 0.20803 -0.27696 0.03543 0.00000
64 4PX -0.36011 -0.05951 0.13015 -0.17940 0.00000
65 4PY 0.17930 -0.03204 -0.11037 -0.11826 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.36971
67 5PX 1.60872 -0.09753 -0.38942 0.69672 0.00000
68 5PY -0.66067 -0.45375 0.35791 0.37911 0.00000
69 5PZ 0.00000 0.00000 0.00000 0.00000 -0.27197
70 6D 0 0.01622 -0.04968 -0.01085 0.01058 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.15273
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.40759
73 6D+2 0.15598 -0.21925 -0.05948 0.00898 0.00000
74 6D-2 -0.04536 -0.16008 0.02573 -0.00125 0.00000
75 4 H 1S 0.11147 0.07662 0.24123 0.10620 0.00000
76 2S -1.50258 -0.12186 -1.23773 -0.24703 0.00000
77 3S -0.13988 0.10846 0.19271 0.12990 0.00000
78 4PX 0.00714 -0.03156 0.05283 -0.04158 0.00000
79 4PY -0.01521 0.08252 -0.09554 -0.23850 0.00000
80 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02666
81 5PX 0.63248 -0.04279 0.46061 0.03667 0.00000
82 5PY -0.24433 -0.29591 -0.01448 0.21765 0.00000
83 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00551
84 6D 0 -0.21434 0.11699 -0.24620 0.39186 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.04961
86 6D-1 0.00000 0.00000 0.00000 0.00000 -0.16484
87 6D+2 -0.22441 -0.03034 -0.13663 0.28504 0.00000
88 6D-2 0.04042 0.01337 0.18547 -0.17377 0.00000
89 5 H 1S 0.18055 -0.06439 -0.04250 -0.26976 -0.00511
90 2S -1.31366 -0.49866 0.21749 -0.58096 -0.02971
91 3S -0.23480 -0.23082 0.07414 -0.09905 -0.03347
92 4PX -0.07028 0.02334 -0.15299 -0.08588 0.25055
93 4PY -0.02153 -0.11423 -0.05207 -0.04657 -0.01958
94 4PZ -0.13011 -0.21288 -0.02564 -0.01971 -0.13992
95 5PX 0.04836 0.17917 0.07405 0.05719 -0.17925
96 5PY 0.30020 0.35020 -0.33182 0.29019 0.03091
97 5PZ 0.89380 0.39921 0.28908 0.44098 0.09971
98 6D 0 -0.04750 -0.07091 -0.13467 -0.17529 0.13589
99 6D+1 0.02908 -0.03868 -0.03302 0.06755 -0.04381
100 6D-1 -0.10070 0.05627 0.03628 -0.11887 -0.27020
101 6D+2 0.07082 -0.07915 -0.05288 -0.15961 -0.20714
102 6D-2 0.09919 -0.10994 0.16668 -0.08622 0.38136
103 6 H 1S 0.18055 -0.06439 -0.04250 -0.26976 0.00511
104 2S -1.31366 -0.49866 0.21749 -0.58096 0.02971
105 3S -0.23480 -0.23082 0.07414 -0.09905 0.03347
106 4PX -0.07028 0.02334 -0.15299 -0.08588 -0.25055
107 4PY -0.02153 -0.11423 -0.05207 -0.04657 0.01958
108 4PZ 0.13011 0.21288 0.02564 0.01971 -0.13992
109 5PX 0.04836 0.17917 0.07405 0.05719 0.17925
110 5PY 0.30020 0.35020 -0.33182 0.29019 -0.03091
111 5PZ -0.89380 -0.39921 -0.28908 -0.44098 0.09971
112 6D 0 -0.04750 -0.07091 -0.13467 -0.17529 -0.13589
113 6D+1 -0.02908 0.03868 0.03302 -0.06755 -0.04381
114 6D-1 0.10070 -0.05627 -0.03628 0.11887 -0.27020
115 6D+2 0.07082 -0.07915 -0.05288 -0.15961 0.20714
116 6D-2 0.09919 -0.10994 0.16668 -0.08622 -0.38136
66 67 68 69 70
V V V V V
Eigenvalues -- 3.63118 3.69369 3.70366 3.74463 3.75777
1 1 C 1S 0.00000 0.00000 0.00723 -0.00489 0.00000
2 2S 0.00000 0.00000 -0.22805 0.24106 0.00000
3 3S 0.00000 0.00000 -0.18511 0.18462 0.00000
4 4S 0.00000 0.00000 0.40444 -0.74736 0.00000
5 5PX 0.00000 0.00000 -0.49898 -0.05941 0.00000
6 5PY 0.00000 0.00000 0.32740 -0.41849 0.00000
7 5PZ -0.08258 -0.56955 0.00000 0.00000 -0.17725
8 6PX 0.00000 0.00000 3.28155 0.62110 0.00000
9 6PY 0.00000 0.00000 -0.69348 0.99211 0.00000
10 6PZ 0.42700 3.81331 0.00000 0.00000 1.38195
11 7PX 0.00000 0.00000 0.64516 0.03138 0.00000
12 7PY 0.00000 0.00000 -0.17908 0.30331 0.00000
13 7PZ -0.08264 0.74612 0.00000 0.00000 0.00749
14 8D 0 0.00000 0.00000 0.10400 -0.36783 0.00000
15 8D+1 0.00015 0.03770 0.00000 0.00000 0.31670
16 8D-1 -0.09139 0.08889 0.00000 0.00000 -0.37378
17 8D+2 0.00000 0.00000 0.19809 -0.13775 0.00000
18 8D-2 0.00000 0.00000 0.15696 0.23896 0.00000
19 9D 0 0.00000 0.00000 0.84790 1.39016 0.00000
20 9D+1 0.19503 1.59877 0.00000 0.00000 -0.12401
21 9D-1 -0.13805 1.34400 0.00000 0.00000 1.24450
22 9D+2 0.00000 0.00000 -1.82715 0.64624 0.00000
23 9D-2 0.00000 0.00000 0.58062 -0.39302 0.00000
24 10F 0 -0.20496 0.07688 0.00000 0.00000 0.03993
25 10F+1 0.00000 0.00000 -0.22477 0.21011 0.00000
26 10F-1 0.00000 0.00000 0.56101 -0.10634 0.00000
27 10F+2 -0.20960 0.01113 0.00000 0.00000 0.03804
28 10F-2 0.15747 0.51184 0.00000 0.00000 0.24585
29 10F+3 0.00000 0.00000 0.11920 -0.04015 0.00000
30 10F-3 0.00000 0.00000 0.04417 -0.45578 0.00000
31 2 O 1S 0.00000 0.00000 0.00384 -0.01480 0.00000
32 2S 0.00000 0.00000 -0.19491 0.32880 0.00000
33 3S 0.00000 0.00000 -0.05247 0.13115 0.00000
34 4S 0.00000 0.00000 -0.83099 1.36212 0.00000
35 5PX 0.00000 0.00000 -0.08565 -0.10420 0.00000
36 5PY 0.00000 0.00000 -0.07329 0.05643 0.00000
37 5PZ -0.45474 0.16714 0.00000 0.00000 0.15540
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39 6PY 0.00000 0.00000 -0.41365 0.46089 0.00000
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102 6D-2 0.10588 0.07228 -0.04120 0.16267 -0.08889
103 6 H 1S 0.01570 0.43424 -0.14159 -0.13893 0.22338
104 2S 0.22299 3.02817 -1.16566 -0.57857 0.93799
105 3S -0.07289 0.55225 -0.26558 0.03202 0.10102
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107 4PY -0.12420 -0.11086 0.08290 0.01606 0.16839
108 4PZ -0.07361 -0.23530 0.08416 -0.02742 -0.02235
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114 6D-1 0.04453 -0.19438 -0.06829 0.12505 -0.27286
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116 6D-2 -0.10588 -0.07228 -0.04120 0.16267 0.08889
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V V V V V
Eigenvalues -- 3.80954 3.82717 3.90082 3.99723 4.02075
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48 8D-2 0.00566 0.00550 0.00000 -0.00735 0.00000
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53 9D-2 0.28937 -0.01168 0.00000 0.26079 0.00000
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59 10F+3 0.04163 0.00935 0.00000 -0.05619 0.00000
60 10F-3 0.07926 0.05974 0.00000 -0.00346 0.00000
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62 2S 2.42854 1.09832 0.00000 0.76295 0.00000
63 3S 0.60126 0.04992 0.00000 0.27169 0.00000
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100 6D-1 -0.05373 -0.18230 -0.13438 0.27366 0.05615
101 6D+2 -0.04997 -0.01073 0.09120 0.21913 -0.00213
102 6D-2 -0.25992 -0.15109 -0.16491 -0.29737 0.15971
103 6 H 1S -0.05905 -0.55854 0.25014 0.09483 -0.11345
104 2S -1.66031 0.13512 1.36642 -0.18779 0.42601
105 3S -0.21132 -0.20217 0.27620 -0.02063 0.11502
106 4PX -0.07055 -0.05075 -0.05436 0.36143 0.29414
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108 4PZ -0.07095 0.10793 -0.01022 0.21816 0.04284
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110 5PY 0.42071 0.24024 -0.65254 -0.20480 0.24817
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115 6D+2 -0.04997 -0.01073 -0.09120 0.21913 0.00213
116 6D-2 -0.25992 -0.15109 0.16491 -0.29737 -0.15971
76 77 78 79 80
V V V V V
Eigenvalues -- 4.11568 4.15543 4.16645 4.24162 4.25061
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2 2S 0.08373 0.05981 0.00000 0.00000 0.06355
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6 5PY -0.04096 0.06058 0.00000 0.00000 0.01727
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11 7PX 0.09107 -0.01039 0.00000 0.00000 0.38633
12 7PY 0.75526 0.41155 0.00000 0.00000 0.05721
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116 6D-2 0.06248 -0.20427 -0.18514 -0.12932 -0.11190
81 82 83 84 85
V V V V V
Eigenvalues -- 4.28306 4.39412 4.43212 4.45816 4.54927
1 1 C 1S 0.02797 0.00000 0.00000 0.12180 0.06088
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9 6PY 0.38972 0.00000 0.00000 1.69957 0.00727
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12 7PY 0.03485 0.00000 0.00000 0.71079 0.04074
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27 10F+2 0.00000 -0.14409 -0.13410 0.00000 0.00000
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32 2S 0.05330 0.00000 0.00000 -0.19311 -0.10919
33 3S -0.00556 0.00000 0.00000 -0.00739 0.03155
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37 5PZ 0.00000 0.08903 -0.01524 0.00000 0.00000
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39 6PY -0.08963 0.00000 0.00000 0.69856 0.24826
40 6PZ 0.00000 -0.11010 0.16839 0.00000 0.00000
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42 7PY 0.26089 0.00000 0.00000 0.55713 -0.01297
43 7PZ 0.00000 0.17270 -0.19473 0.00000 0.00000
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53 9D-2 -0.21920 0.00000 0.00000 -0.67278 -0.42643
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57 10F+2 0.00000 0.02724 -0.11885 0.00000 0.00000
58 10F-2 0.00000 -0.00118 -0.00492 0.00000 0.00000
59 10F+3 0.06592 0.00000 0.00000 -0.07846 -0.05829
60 10F-3 0.06072 0.00000 0.00000 0.11691 0.03488
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62 2S 0.19065 0.00000 0.00000 -0.62433 0.35456
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74 6D-2 0.13802 0.00000 0.00000 -0.11918 0.54087
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77 3S -0.06304 0.00000 0.00000 0.20650 0.14951
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79 4PY 0.33796 0.00000 0.00000 0.23024 -0.24623
80 4PZ 0.00000 0.14404 -0.18838 0.00000 0.00000
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82 5PY -0.13255 0.00000 0.00000 0.11480 0.72003
83 5PZ 0.00000 -0.12735 -0.20665 0.00000 0.00000
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87 6D+2 -0.31757 0.00000 0.00000 0.10156 -0.28306
88 6D-2 -0.35442 0.00000 0.00000 -0.55886 -0.46294
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91 3S -0.25499 0.15696 -0.30368 -0.23597 0.06643
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93 4PY 0.05785 0.08821 -0.46204 -0.07390 -0.22269
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96 5PY -0.08726 -0.07940 0.61662 0.20864 0.33896
97 5PZ 0.60623 -0.23747 -0.25275 0.28345 -0.08038
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99 6D+1 -0.01664 -0.26924 -0.12636 -0.09231 0.21420
100 6D-1 -0.13018 0.06318 -0.16472 0.14456 -0.06910
101 6D+2 -0.10077 -0.24947 0.13852 0.28797 -0.19898
102 6D-2 0.27539 -0.02791 -0.31466 -0.04218 -0.34456
103 6 H 1S 0.00999 0.01146 -0.07775 0.13357 -0.01851
104 2S -0.32552 -0.03932 0.17095 -0.63120 -0.22490
105 3S -0.25499 -0.15696 0.30368 -0.23597 0.06643
106 4PX 0.41155 0.31515 0.17437 -0.03200 -0.12172
107 4PY 0.05785 -0.08821 0.46204 -0.07390 -0.22269
108 4PZ 0.38622 0.17882 0.22771 0.22288 -0.03182
109 5PX -0.44902 -0.38596 -0.26825 0.14178 0.20852
110 5PY -0.08726 0.07940 -0.61662 0.20864 0.33896
111 5PZ -0.60623 -0.23747 -0.25275 -0.28345 0.08038
112 6D 0 -0.19729 -0.39717 -0.32034 0.07724 0.11807
113 6D+1 0.01664 -0.26924 -0.12636 0.09231 -0.21420
114 6D-1 0.13018 0.06318 -0.16472 -0.14456 0.06910
115 6D+2 -0.10077 0.24947 -0.13852 0.28797 -0.19898
116 6D-2 0.27539 0.02791 0.31466 -0.04218 -0.34456
86 87 88 89 90
V V V V V
Eigenvalues -- 4.57299 4.70689 4.76813 4.97803 5.02263
1 1 C 1S 0.08403 0.00000 0.32031 -0.14960 0.01218
2 2S 0.33256 0.00000 0.26199 0.02087 -0.01765
3 3S 0.07931 0.00000 -0.55529 0.41381 -0.05499
4 4S 0.21104 0.00000 1.16388 -0.00984 -0.61927
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6 5PY -0.05325 0.00000 -0.02405 0.13283 -0.28457
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8 6PX 0.31363 0.00000 0.20320 2.07299 0.99917
9 6PY 0.08910 0.00000 -0.50506 -0.46297 1.49185
10 6PZ 0.00000 -0.50132 0.00000 0.00000 0.00000
11 7PX -0.71544 0.00000 0.13420 0.25676 0.17309
12 7PY 0.44359 0.00000 -0.13820 -0.14196 0.36839
13 7PZ 0.00000 0.19000 0.00000 0.00000 0.00000
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29 10F+3 0.20308 0.00000 0.41601 0.34707 -0.03849
30 10F-3 -0.40887 0.00000 -0.22006 0.26698 0.15073
31 2 O 1S 0.01007 0.00000 0.01618 0.04446 -0.11382
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33 3S 0.03341 0.00000 0.07979 -0.18220 0.42688
34 4S -1.34626 0.00000 -0.35147 -2.12223 3.38498
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39 6PY 0.21260 0.00000 0.50528 -0.14084 -0.01281
40 6PZ 0.00000 1.34196 0.00000 0.00000 0.00000
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42 7PY -0.36904 0.00000 -0.15346 -0.00604 0.03319
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47 8D+2 0.06199 0.00000 -0.02076 0.09753 -0.13243
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58 10F-2 0.00000 0.00138 0.00000 0.00000 0.00000
59 10F+3 0.00400 0.00000 0.06147 0.04182 0.06459
60 10F-3 -0.05638 0.00000 -0.12931 0.09231 -0.15101
61 3 H 1S 0.20832 0.00000 0.30328 0.13541 0.06736
62 2S 0.46475 0.00000 -0.37540 1.30301 0.43116
63 3S -0.50833 0.00000 -0.14078 -0.10760 0.07610
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65 4PY -0.14198 0.00000 -0.24659 -0.24882 -0.05330
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68 5PY 0.32264 0.00000 0.15756 -0.05474 -0.49325
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74 6D-2 0.10240 0.00000 -0.10196 -0.04849 -0.32027
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82 5PY 1.02881 0.00000 -0.45829 0.59580 -0.41413
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97 5PZ 0.29491 0.20374 0.26777 0.09296 0.15225
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100 6D-1 0.18537 0.07615 -0.23926 -0.34396 0.24917
101 6D+2 0.02321 -0.26082 0.20105 0.38309 -0.01746
102 6D-2 -0.08688 -0.06145 0.10576 -0.05521 0.16055
103 6 H 1S -0.03656 -0.00488 0.30048 -0.21687 -0.08392
104 2S -0.28976 -0.04155 -0.19132 -0.52586 -0.44251
105 3S 0.01605 0.17016 -0.22361 0.09339 0.05468
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107 4PY 0.35050 -0.14531 -0.26159 0.28984 0.03989
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116 6D-2 -0.08688 0.06145 0.10576 -0.05521 0.16055
91 92 93 94 95
V V V V V
Eigenvalues -- 5.03685 5.19486 5.25557 5.29842 5.35771
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27 10F+2 0.67471 0.00000 0.00000 -0.58874 0.00000
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30 10F-3 0.00000 0.30775 -0.11269 0.00000 0.51519
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32 2S 0.00000 -0.27251 0.40862 0.00000 -0.22364
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40 6PZ 0.45036 0.00000 0.00000 0.21366 0.00000
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72 6D-1 0.12573 0.00000 0.00000 -0.22222 0.00000
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91 3S 0.04427 0.05655 -0.03294 0.23126 -0.09921
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100 6D-1 -0.13849 0.01115 -0.55724 0.69349 -0.21125
101 6D+2 0.02411 -0.06822 0.21428 -0.24958 -0.09131
102 6D-2 -0.21855 0.14151 -0.17149 0.40965 -0.04071
103 6 H 1S 0.28440 -0.22119 0.01004 0.57168 0.30460
104 2S 0.92495 0.04147 -0.19966 -1.35189 -0.84498
105 3S -0.04427 0.05655 -0.03294 -0.23126 -0.09921
106 4PX -0.13650 -0.00259 0.02083 -0.16526 -0.19427
107 4PY -0.45218 0.20321 0.20922 0.18091 -0.04022
108 4PZ 0.19991 -0.08077 -0.08964 0.36663 0.06814
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110 5PY -0.09543 -0.23130 0.51074 0.80165 0.32017
111 5PZ -0.20166 -0.04681 0.00295 -0.92942 -0.42287
112 6D 0 -0.57766 -0.04954 0.19315 -0.13494 -0.04020
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114 6D-1 -0.13849 -0.01115 0.55724 0.69349 0.21125
115 6D+2 -0.02411 -0.06822 0.21428 0.24958 -0.09131
116 6D-2 0.21855 0.14151 -0.17149 -0.40965 -0.04071
96 97 98 99 100
V V V V V
Eigenvalues -- 5.40365 5.52442 5.52591 5.54329 5.78633
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53 9D-2 0.00000 0.00000 -0.01693 -0.00278 0.54690
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57 10F+2 0.00036 -0.01912 0.00000 0.00000 0.00000
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62 2S 0.00000 0.00000 2.32673 1.59438 -2.02554
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69 5PZ 0.30574 -0.95387 0.00000 0.00000 0.00000
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72 6D-1 -0.45209 0.04393 0.00000 0.00000 0.00000
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77 3S 0.00000 0.00000 -0.07653 -0.15531 0.17216
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79 4PY 0.00000 0.00000 0.10083 -0.00260 0.00087
80 4PZ 0.05489 -0.07996 0.00000 0.00000 0.00000
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82 5PY 0.00000 0.00000 0.04365 -0.18837 0.52159
83 5PZ 0.16306 0.12158 0.00000 0.00000 0.00000
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85 6D+1 -0.21689 -0.00082 0.00000 0.00000 0.00000
86 6D-1 0.09059 0.05815 0.00000 0.00000 0.00000
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88 6D-2 0.00000 0.00000 0.00357 0.04188 -0.16991
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91 3S -0.01764 -0.20625 0.31022 -0.23855 0.05178
92 4PX 0.47598 0.17955 0.01607 -0.25364 0.12002
93 4PY 0.02997 -0.08128 0.22021 -0.15303 -0.01919
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96 5PY 0.07492 0.02354 -0.27820 0.18223 -0.43578
97 5PZ -0.06736 0.76057 -0.62824 1.32153 -0.09980
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99 6D+1 -0.31563 -0.57792 0.43685 0.06893 -0.00841
100 6D-1 0.17994 0.05013 0.18861 -0.15384 0.25913
101 6D+2 -0.15381 -0.51024 0.19651 0.14664 -0.22115
102 6D-2 -0.46327 -0.09771 0.11815 0.06344 0.11381
103 6 H 1S -0.04189 -0.34201 -0.57572 0.47472 -0.20547
104 2S 0.04009 1.81541 1.17686 -1.67287 0.33031
105 3S 0.01764 0.20625 0.31022 -0.23855 0.05178
106 4PX -0.47598 -0.17955 0.01607 -0.25364 0.12002
107 4PY -0.02997 0.08128 0.22021 -0.15303 -0.01919
108 4PZ -0.30958 -0.03448 -0.24599 -0.07457 -0.06119
109 5PX -0.21596 -0.98283 -0.55525 -0.16927 -0.09546
110 5PY -0.07492 -0.02354 -0.27820 0.18223 -0.43578
111 5PZ -0.06736 0.76057 0.62824 -1.32153 0.09980
112 6D 0 -0.41052 0.03630 0.11426 -0.91717 -0.10653
113 6D+1 -0.31563 -0.57792 -0.43685 -0.06893 0.00841
114 6D-1 0.17994 0.05013 -0.18861 0.15384 -0.25913
115 6D+2 0.15381 0.51024 0.19651 0.14664 -0.22115
116 6D-2 0.46327 0.09771 0.11815 0.06344 0.11381
101 102 103 104 105
V V V V V
Eigenvalues -- 5.94156 6.18572 6.20381 6.24114 6.43793
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6 5PY 0.00000 -0.04847 -0.04538 0.00000 0.00000
7 5PZ 0.03356 0.00000 0.00000 -0.02605 -0.07789
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10 6PZ 3.29974 0.00000 0.00000 4.35786 0.25248
11 7PX 0.00000 0.98283 0.38004 0.00000 0.00000
12 7PY 0.00000 0.06392 0.20423 0.00000 0.00000
13 7PZ 0.60344 0.00000 0.00000 0.83969 -0.00909
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28 10F-2 -0.07288 0.00000 0.00000 0.95067 0.22924
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32 2S 0.00000 -0.01501 -0.24453 0.00000 0.00000
33 3S 0.00000 0.01897 0.04554 0.00000 0.00000
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36 5PY 0.00000 -0.15553 -0.22959 0.00000 0.00000
37 5PZ 0.11447 0.00000 0.00000 -0.06895 0.17923
38 6PX 0.00000 -0.21623 0.26082 0.00000 0.00000
39 6PY 0.00000 0.40083 0.64480 0.00000 0.00000
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41 7PX 0.00000 -0.14444 -0.16861 0.00000 0.00000
42 7PY 0.00000 0.04390 0.23457 0.00000 0.00000
43 7PZ -0.08916 0.00000 0.00000 -0.09462 -0.06224
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52 9D+2 0.00000 -0.09516 -0.00590 0.00000 0.00000
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58 10F-2 -0.71491 0.00000 0.00000 0.35875 0.33798
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62 2S 0.00000 5.06362 1.14376 0.00000 0.00000
63 3S 0.00000 0.23006 0.11304 0.00000 0.00000
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68 5PY 0.00000 -0.63398 -0.30383 0.00000 0.00000
69 5PZ 0.00896 0.00000 0.00000 0.07432 0.00242
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86 6D-1 0.22541 0.00000 0.00000 -0.14742 -0.13733
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88 6D-2 0.00000 0.12390 0.09619 0.00000 0.00000
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91 3S -0.17494 -0.12345 -0.07653 -0.15376 0.00054
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96 5PY 0.69910 0.45862 0.27115 0.68302 -0.10690
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100 6D-1 -0.38036 -0.16873 -0.28587 -0.34717 0.19968
101 6D+2 0.05568 -0.11848 0.07205 0.00285 -0.05305
102 6D-2 -0.15589 -0.18834 -0.08700 -0.16336 0.18020
103 6 H 1S -0.12062 -0.15008 -0.08035 0.37435 -0.03003
104 2S 2.95380 -2.77785 -0.90411 3.91078 0.16467
105 3S 0.17494 -0.12345 -0.07653 0.15376 -0.00054
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107 4PY -0.16064 0.14899 0.23951 -0.28682 0.24507
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110 5PY -0.69910 0.45862 0.27115 -0.68302 0.10690
111 5PZ 1.18860 -1.03012 -0.28568 1.39490 0.15601
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116 6D-2 0.15589 -0.18834 -0.08700 0.16336 -0.18020
106 107 108 109 110
V V V V V
Eigenvalues -- 6.64021 6.99000 7.12216 7.17419 7.23313
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9 6PY 2.08119 0.00000 0.00000 -0.71642 0.99261
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27 10F+2 0.00000 0.05795 -0.10626 0.00000 0.00000
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30 10F-3 -0.31878 0.00000 0.00000 -0.15659 0.16278
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32 2S -0.58709 0.00000 0.00000 -0.39751 -0.05465
33 3S 0.15293 0.00000 0.00000 0.16200 -0.17294
34 4S 1.07911 0.00000 0.00000 0.02457 1.48294
35 5PX 0.10790 0.00000 0.00000 -0.26157 -0.17472
36 5PY -0.59437 0.00000 0.00000 0.34525 -0.20626
37 5PZ 0.00000 -0.15365 -0.20700 0.00000 0.00000
38 6PX -0.65718 0.00000 0.00000 0.44641 0.38063
39 6PY 1.69018 0.00000 0.00000 -0.87465 0.55851
40 6PZ 0.00000 0.42141 0.59917 0.00000 0.00000
41 7PX -0.44509 0.00000 0.00000 0.22673 0.70815
42 7PY 0.94980 0.00000 0.00000 -0.24682 0.51461
43 7PZ 0.00000 -0.04531 0.34563 0.00000 0.00000
44 8D 0 -0.39477 0.00000 0.00000 0.00106 0.84567
45 8D+1 0.00000 0.97169 -0.67561 0.00000 0.00000
46 8D-1 0.00000 -0.19271 -0.30104 0.00000 0.00000
47 8D+2 -0.10855 0.00000 0.00000 -0.45416 -0.13552
48 8D-2 -0.19904 0.00000 0.00000 -0.36763 -0.70858
49 9D 0 0.01064 0.00000 0.00000 -0.13657 -0.76438
50 9D+1 0.00000 -0.23149 1.12723 0.00000 0.00000
51 9D-1 0.00000 0.04111 0.01648 0.00000 0.00000
52 9D+2 -0.70735 0.00000 0.00000 0.39339 0.24485
53 9D-2 0.30943 0.00000 0.00000 -0.24583 0.87980
54 10F 0 0.00000 -0.39123 -0.67051 0.00000 0.00000
55 10F+1 0.12788 0.00000 0.00000 -0.34917 -0.22409
56 10F-1 -0.49788 0.00000 0.00000 0.36411 -0.28631
57 10F+2 0.00000 0.27879 0.66524 0.00000 0.00000
58 10F-2 0.00000 -0.38969 -0.35946 0.00000 0.00000
59 10F+3 0.39126 0.00000 0.00000 -0.42562 0.25879
60 10F-3 -0.47199 0.00000 0.00000 -0.76889 0.21865
61 3 H 1S -0.17968 0.00000 0.00000 0.09882 -0.05749
62 2S -1.64906 0.00000 0.00000 0.94935 -0.59442
63 3S -0.05594 0.00000 0.00000 0.11950 0.02513
64 4PX -0.34674 0.00000 0.00000 0.11492 -0.13560
65 4PY 0.24847 0.00000 0.00000 0.03086 -0.05410
66 4PZ 0.00000 0.01033 0.01469 0.00000 0.00000
67 5PX -0.66426 0.00000 0.00000 0.43205 -0.21908
68 5PY 0.35764 0.00000 0.00000 0.14297 0.08509
69 5PZ 0.00000 0.13963 -0.10921 0.00000 0.00000
70 6D 0 0.15568 0.00000 0.00000 0.04048 0.03554
71 6D+1 0.00000 0.05676 -0.02203 0.00000 0.00000
72 6D-1 0.00000 -0.06359 -0.01379 0.00000 0.00000
73 6D+2 -0.12338 0.00000 0.00000 0.20079 -0.10402
74 6D-2 0.31511 0.00000 0.00000 0.11082 -0.05549
75 4 H 1S -0.01703 0.00000 0.00000 -0.69489 -0.05361
76 2S 1.47413 0.00000 0.00000 0.07149 -0.88213
77 3S 0.20173 0.00000 0.00000 0.00970 -0.01737
78 4PX -0.15693 0.00000 0.00000 0.57432 -0.03950
79 4PY -0.05925 0.00000 0.00000 0.19572 -0.32159
80 4PZ 0.00000 -0.34069 -0.55535 0.00000 0.00000
81 5PX -0.88809 0.00000 0.00000 -0.20408 0.07053
82 5PY 0.18783 0.00000 0.00000 0.38339 -0.46470
83 5PZ 0.00000 -0.01780 -0.51406 0.00000 0.00000
84 6D 0 -0.26662 0.00000 0.00000 -0.09413 0.03623
85 6D+1 0.00000 0.50999 0.74412 0.00000 0.00000
86 6D-1 0.00000 -0.13823 -0.28477 0.00000 0.00000
87 6D+2 0.20692 0.00000 0.00000 -0.27999 0.33130
88 6D-2 0.01334 0.00000 0.00000 -0.59789 0.27683
89 5 H 1S 0.04991 -0.01103 0.01044 -0.11759 0.10076
90 2S -0.50060 -0.19347 0.15432 0.14157 -0.51063
91 3S -0.08242 -0.01004 0.05384 0.07075 -0.10922
92 4PX -0.02125 0.02484 0.00714 0.04689 -0.04545
93 4PY 0.05155 0.05834 -0.05026 0.04394 -0.02220
94 4PZ 0.00631 -0.03923 -0.00825 0.02720 0.00459
95 5PX 0.05677 -0.03809 0.09896 -0.09057 0.04952
96 5PY 0.04454 0.07090 -0.11647 -0.10931 0.15758
97 5PZ 0.31566 0.04034 -0.04465 -0.02872 0.23434
98 6D 0 -0.09401 0.06124 0.00458 0.00607 -0.06947
99 6D+1 -0.02900 0.02175 -0.04744 0.00749 0.02056
100 6D-1 -0.05663 -0.03954 0.06059 0.02120 -0.04681
101 6D+2 0.08188 0.03791 -0.06744 0.01931 0.02690
102 6D-2 -0.05382 -0.02237 -0.00934 -0.00956 -0.04330
103 6 H 1S 0.04991 0.01103 -0.01044 -0.11759 0.10076
104 2S -0.50060 0.19347 -0.15432 0.14157 -0.51063
105 3S -0.08242 0.01004 -0.05384 0.07075 -0.10922
106 4PX -0.02125 -0.02484 -0.00714 0.04689 -0.04545
107 4PY 0.05155 -0.05834 0.05026 0.04394 -0.02220
108 4PZ -0.00631 -0.03923 -0.00825 -0.02720 -0.00459
109 5PX 0.05677 0.03809 -0.09896 -0.09057 0.04952
110 5PY 0.04454 -0.07090 0.11647 -0.10931 0.15758
111 5PZ -0.31566 0.04034 -0.04465 0.02872 -0.23434
112 6D 0 -0.09401 -0.06124 -0.00458 0.00607 -0.06947
113 6D+1 0.02900 0.02175 -0.04744 -0.00749 -0.02056
114 6D-1 0.05663 -0.03954 0.06059 -0.02120 0.04681
115 6D+2 0.08188 -0.03791 0.06744 0.01931 0.02690
116 6D-2 -0.05382 0.02237 0.00934 -0.00956 -0.04330
111 112 113 114 115
V V V V V
Eigenvalues -- 7.35450 7.42561 7.59520 7.90942 12.12646
1 1 C 1S 0.00000 0.09746 0.06079 0.01338 0.38846
2 2S 0.00000 0.53476 0.13232 -0.15544 2.03631
3 3S 0.00000 0.12640 -0.02412 -0.17868 -0.32823
4 4S 0.00000 0.93339 -0.84384 -0.53281 2.84927
5 5PX 0.00000 0.00704 -0.06547 0.07091 -0.01390
6 5PY 0.00000 -0.13632 -0.01572 0.11305 -0.13405
7 5PZ 0.07758 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 -0.03224 0.07322 -0.26160 0.00450
9 6PY 0.00000 1.66713 1.68493 0.05565 1.02427
10 6PZ -0.35676 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.17604 -0.07178 -0.01304 -0.09440
12 7PY 0.00000 0.24024 0.51545 0.09172 -0.19112
13 7PZ -0.23285 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.26118 0.19780 0.05330 0.12083
15 8D+1 0.00899 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.09830 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.38737 0.38662 0.00867 0.14789
18 8D-2 0.00000 0.10278 -0.06991 0.10377 0.01765
19 9D 0 0.00000 0.55541 0.43569 -0.48559 0.33770
20 9D+1 -0.19925 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.81354 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.62012 0.32751 0.04928 0.59096
23 9D-2 0.00000 0.21720 -0.38991 0.37160 -0.38128
24 10F 0 0.17401 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.19884 0.07717 0.02787 0.21768
26 10F-1 0.00000 -0.10627 0.03319 0.19317 -0.11451
27 10F+2 0.28198 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.05710 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.18738 -0.17528 0.09326 -0.17145
30 10F-3 0.00000 -0.37729 -0.03351 0.05735 -0.13009
31 2 O 1S 0.00000 0.26367 -0.10578 -0.16363 1.46993
32 2S 0.00000 0.49695 -0.50296 -0.13414 5.13072
33 3S 0.00000 -0.50115 -0.02780 0.43593 -2.57751
34 4S 0.00000 -0.87474 2.89133 0.72021 1.03040
35 5PX 0.00000 0.40090 -0.12081 0.03786 -0.33079
36 5PY 0.00000 -0.43944 -0.14314 0.00682 0.02077
37 5PZ -0.05780 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 -1.47290 0.27461 0.62664 2.51197
39 6PY 0.00000 1.31724 0.24625 -0.39566 -0.38557
40 6PZ 0.05520 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 -0.47177 0.06463 -0.04642 1.24438
42 7PY 0.00000 0.26833 1.02051 0.55271 -0.95012
43 7PZ 0.38026 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.19994 0.64755 -0.31939 -0.18986
45 8D+1 0.00059 0.00000 0.00000 0.00000 0.00000
46 8D-1 -1.10356 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 -0.06292 0.64281 0.96276 0.14031
48 8D-2 0.00000 -0.05708 0.58100 -0.72239 -0.08327
49 9D 0 0.00000 0.13715 -0.88771 0.14294 -0.62319
50 9D+1 -0.20956 0.00000 0.00000 0.00000 0.00000
51 9D-1 1.16771 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 -1.35182 -0.82754 -0.63585 0.85187
53 9D-2 0.00000 0.39407 -0.98226 0.56765 -0.81326
54 10F 0 -0.07519 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.50109 -0.11802 0.00387 -0.29852
56 10F-1 0.00000 -0.25576 -0.08817 0.02110 0.08151
57 10F+2 -0.54612 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.23651 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 -0.97482 0.02297 -0.24833 0.31117
60 10F-3 0.00000 -0.00719 -0.71364 -0.06387 -0.39094
61 3 H 1S 0.00000 0.15251 -0.01623 -0.00902 -0.03117
62 2S 0.00000 -0.84087 -0.54116 -0.12211 -1.49832
63 3S 0.00000 -0.27204 -0.02566 0.06196 -0.25192
64 4PX 0.00000 0.02745 -0.08656 0.00394 -0.10740
65 4PY 0.00000 0.01985 -0.00011 0.01900 0.09511
66 4PZ -0.03503 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 -0.38940 -0.36293 0.01620 -0.59252
68 5PY 0.00000 0.18416 -0.04020 0.18019 0.02981
69 5PZ -0.10795 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00000 0.05573 0.04546 0.04616 0.00747
71 6D+1 -0.07771 0.00000 0.00000 0.00000 0.00000
72 6D-1 -0.03632 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 -0.05233 -0.11545 0.11195 -0.11761
74 6D-2 0.00000 0.07455 0.04318 0.02872 0.06746
75 4 H 1S 0.00000 0.98240 -0.37035 0.27180 -0.62918
76 2S 0.00000 1.59256 -0.64651 -0.62557 -4.52448
77 3S 0.00000 0.05162 0.18437 0.15270 -0.14014
78 4PX 0.00000 -0.91730 0.35238 0.39277 1.26304
79 4PY 0.00000 0.58637 0.19875 -0.03622 -0.35388
80 4PZ 0.22773 0.00000 0.00000 0.00000 0.00000
81 5PX 0.00000 -0.42893 0.18284 0.34697 2.23283
82 5PY 0.00000 0.40418 0.12660 -0.22089 -0.77192
83 5PZ 0.11449 0.00000 0.00000 0.00000 0.00000
84 6D 0 0.00000 -0.10456 -0.01176 0.32895 0.54816
85 6D+1 -0.28076 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00790 0.00000 0.00000 0.00000 0.00000
87 6D+2 0.00000 -0.09525 -0.11640 -0.42537 -0.73009
88 6D-2 0.00000 -0.48094 -0.30574 0.24058 0.52476
89 5 H 1S -0.09274 -0.03801 -0.07129 -0.06259 0.07489
90 2S 0.04939 -0.90798 -0.41281 0.25308 -1.43943
91 3S 0.08537 -0.07775 0.01356 0.01772 -0.27847
92 4PX 0.00582 0.04157 0.05466 0.03371 0.02345
93 4PY 0.04898 0.09630 0.02120 -0.00502 0.04720
94 4PZ 0.00833 0.07234 0.08415 0.02795 0.08159
95 5PX 0.07086 0.24037 0.20944 -0.17401 0.32419
96 5PY -0.25588 0.13867 0.14191 -0.17287 0.45187
97 5PZ 0.01589 0.27950 0.10957 0.06699 0.43568
98 6D 0 -0.02641 -0.01980 0.02265 -0.07056 -0.02236
99 6D+1 0.00525 -0.06875 -0.08151 0.01513 -0.08098
100 6D-1 0.00905 -0.08854 -0.04224 0.02521 -0.11666
101 6D+2 -0.10455 -0.03803 0.00241 -0.03596 0.01476
102 6D-2 0.02812 -0.05142 -0.01411 0.03778 -0.04341
103 6 H 1S 0.09274 -0.03801 -0.07129 -0.06259 0.07489
104 2S -0.04939 -0.90798 -0.41281 0.25308 -1.43943
105 3S -0.08537 -0.07775 0.01356 0.01772 -0.27847
106 4PX -0.00582 0.04157 0.05466 0.03371 0.02345
107 4PY -0.04898 0.09630 0.02120 -0.00502 0.04720
108 4PZ 0.00833 -0.07234 -0.08415 -0.02795 -0.08159
109 5PX -0.07086 0.24037 0.20944 -0.17401 0.32419
110 5PY 0.25588 0.13867 0.14191 -0.17287 0.45187
111 5PZ 0.01589 -0.27950 -0.10957 -0.06699 -0.43568
112 6D 0 0.02641 -0.01980 0.02265 -0.07056 -0.02236
113 6D+1 0.00525 0.06875 0.08151 -0.01513 0.08098
114 6D-1 0.00905 0.08854 0.04224 -0.02521 0.11666
115 6D+2 0.10455 -0.03803 0.00241 -0.03596 0.01476
116 6D-2 -0.02812 -0.05142 -0.01411 0.03778 -0.04341
116
V
Eigenvalues -- 13.61469
1 1 C 1S 2.31564
2 2S 11.57710
3 3S -2.86561
4 4S 6.10778
5 5PX 0.00441
6 5PY 0.02018
7 5PZ 0.00000
8 6PX -0.22288
9 6PY 2.28522
10 6PZ 0.00000
11 7PX 0.04446
12 7PY 0.59139
13 7PZ 0.00000
14 8D 0 0.10774
15 8D+1 0.00000
16 8D-1 0.00000
17 8D+2 0.18862
18 8D-2 0.04682
19 9D 0 0.31920
20 9D+1 0.00000
21 9D-1 0.00000
22 9D+2 0.45483
23 9D-2 0.26140
24 10F 0 0.00000
25 10F+1 0.85892
26 10F-1 0.66432
27 10F+2 0.00000
28 10F-2 0.00000
29 10F+3 -0.29495
30 10F-3 0.73980
31 2 O 1S -0.25389
32 2S -0.82072
33 3S 0.60611
34 4S -2.23359
35 5PX 0.04105
36 5PY 0.23346
37 5PZ 0.00000
38 6PX -0.41445
39 6PY -0.76564
40 6PZ 0.00000
41 7PX -0.17319
42 7PY -0.68814
43 7PZ 0.00000
44 8D 0 0.01665
45 8D+1 0.00000
46 8D-1 0.00000
47 8D+2 -0.09729
48 8D-2 0.00595
49 9D 0 0.39746
50 9D+1 0.00000
51 9D-1 0.00000
52 9D+2 0.53260
53 9D-2 0.15206
54 10F 0 0.00000
55 10F+1 0.03289
56 10F-1 0.14556
57 10F+2 0.00000
58 10F-2 0.00000
59 10F+3 -0.00078
60 10F-3 0.25325
61 3 H 1S -0.12065
62 2S -4.79333
63 3S -0.69831
64 4PX -0.56511
65 4PY 0.15624
66 4PZ 0.00000
67 5PX -2.36540
68 5PY 0.68390
69 5PZ 0.00000
70 6D 0 0.31465
71 6D+1 0.00000
72 6D-1 0.00000
73 6D+2 -0.46367
74 6D-2 0.28681
75 4 H 1S 0.00180
76 2S 0.87515
77 3S -0.07758
78 4PX -0.14763
79 4PY 0.00969
80 4PZ 0.00000
81 5PX -0.52343
82 5PY 0.11964
83 5PZ 0.00000
84 6D 0 -0.11211
85 6D+1 0.00000
86 6D-1 0.00000
87 6D+2 0.16042
88 6D-2 -0.08166
89 5 H 1S -0.10394
90 2S -4.93785
91 3S -0.75054
92 4PX 0.26209
93 4PY 0.22621
94 4PZ 0.47156
95 5PX 1.09159
96 5PY 0.88980
97 5PZ 2.07748
98 6D 0 -0.32856
99 6D+1 -0.38627
100 6D-1 -0.34434
101 6D+2 -0.03632
102 6D-2 -0.19435
103 6 H 1S -0.10394
104 2S -4.93785
105 3S -0.75054
106 4PX 0.26209
107 4PY 0.22621
108 4PZ -0.47156
109 5PX 1.09159
110 5PY 0.88980
111 5PZ -2.07748
112 6D 0 -0.32856
113 6D+1 0.38627
114 6D-1 0.34434
115 6D+2 -0.03632
116 6D-2 -0.19435
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 0.98950
2 2S -0.08330 0.18929
3 3S 0.02358 0.04030 0.01038
4 4S -0.02327 0.06946 0.01500 0.03159
5 5PX 0.00050 -0.00101 -0.00052 0.00646 0.05950
6 5PY -0.00512 0.01037 0.00201 0.01748 0.00065
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00026 -0.00097 -0.00056 0.00745 0.07282
9 6PY -0.00299 0.01114 0.00224 0.02094 -0.00123
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.00132 0.00333 0.00061 0.00347 0.03212
12 7PY -0.00343 0.01008 0.00218 0.00722 -0.00523
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.00001 0.00018 0.00002 0.00132 0.00310
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00004 0.00040 0.00010 0.00123 -0.00241
18 8D-2 -0.00004 0.00013 0.00000 0.00074 0.00245
19 9D 0 0.00053 -0.00049 -0.00010 0.00115 0.00238
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.00008 0.00167 0.00040 0.00204 -0.00320
23 9D-2 0.00017 -0.00041 -0.00013 0.00080 0.00216
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 -0.00039 0.00231 0.00051 0.00096 -0.00011
26 10F-1 -0.00063 0.00238 0.00052 0.00068 0.00017
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00020 -0.00103 -0.00024 -0.00026 -0.00014
30 10F-3 -0.00059 0.00239 0.00052 0.00067 -0.00002
31 2 O 1S 0.00212 -0.00334 -0.00064 0.00097 -0.00076
32 2S -0.00475 0.00841 0.00060 -0.00610 0.00207
33 3S -0.00067 0.00091 -0.00016 -0.00173 0.00069
34 4S 0.00709 -0.01832 -0.00487 -0.00779 -0.00166
35 5PX -0.00060 0.00197 0.00085 -0.00792 -0.00125
36 5PY -0.01643 0.04185 0.00945 -0.00128 0.00134
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX -0.00070 0.00235 0.00103 -0.01012 -0.00162
39 6PY -0.02085 0.05309 0.01197 -0.00215 0.00218
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX -0.00144 0.00482 0.00151 -0.00714 -0.01011
42 7PY -0.00896 0.02382 0.00564 -0.00709 -0.00320
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00035 -0.00088 -0.00019 0.00006 0.00006
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00066 -0.00183 -0.00040 -0.00042 -0.00017
48 8D-2 -0.00022 0.00058 0.00013 0.00012 0.00086
49 9D 0 0.00075 -0.00190 -0.00044 0.00053 0.00071
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00185 -0.00420 -0.00091 -0.00046 -0.00047
53 9D-2 -0.00080 0.00198 0.00045 0.00005 0.00219
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 -0.00003 0.00004 0.00001 0.00009 -0.00006
56 10F-1 0.00045 -0.00079 -0.00017 0.00006 0.00001
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00004 0.00001 -0.00008 -0.00046
60 10F-3 0.00036 -0.00055 -0.00011 0.00011 0.00009
61 3 H 1S -0.01487 0.03701 0.00814 0.01154 -0.04112
62 2S -0.01898 0.04487 0.01001 0.01064 -0.06782
63 3S -0.00408 0.00841 0.00198 -0.00048 -0.02762
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107 4PY -0.00003 -0.00003 0.00000 0.00002 0.00001
108 4PZ 0.00007 -0.00003 0.00002 -0.00001 -0.00001
109 5PX -0.00015 -0.00032 0.00003 0.00005 0.00004
110 5PY -0.00004 -0.00014 0.00001 0.00003 0.00001
111 5PZ 0.00014 0.00003 0.00002 -0.00003 -0.00001
112 6D 0 0.00001 -0.00002 0.00000 0.00000 0.00000
113 6D+1 -0.00003 -0.00003 0.00000 0.00001 0.00001
114 6D-1 -0.00001 -0.00001 0.00000 0.00001 0.00000
115 6D+2 0.00001 0.00001 0.00000 0.00000 0.00000
116 6D-2 0.00001 0.00001 0.00000 0.00000 0.00000
101 102 103 104 105
101 6D+2 0.00000
102 6D-2 0.00000 0.00000
103 6 H 1S -0.00009 -0.00016 0.03752
104 2S -0.00018 -0.00027 0.06095 0.10348
105 3S -0.00010 -0.00014 0.02592 0.04657 0.02282
106 4PX 0.00000 0.00001 -0.00142 -0.00229 -0.00095
107 4PY 0.00001 0.00001 -0.00139 -0.00226 -0.00097
108 4PZ -0.00001 -0.00001 0.00264 0.00421 0.00173
109 5PX 0.00000 0.00002 -0.00196 -0.00366 -0.00172
110 5PY 0.00001 0.00001 -0.00137 -0.00260 -0.00126
111 5PZ -0.00001 -0.00001 0.00391 0.00703 0.00341
112 6D 0 0.00000 0.00000 0.00045 0.00077 0.00036
113 6D+1 0.00000 0.00000 -0.00061 -0.00105 -0.00048
114 6D-1 0.00000 0.00000 -0.00055 -0.00091 -0.00041
115 6D+2 0.00000 0.00000 0.00006 0.00011 0.00005
116 6D-2 0.00000 0.00000 0.00025 0.00041 0.00018
106 107 108 109 110
106 4PX 0.00007
107 4PY 0.00005 0.00006
108 4PZ -0.00009 -0.00009 0.00019
109 5PX 0.00011 0.00007 -0.00011 0.00028
110 5PY 0.00005 0.00007 -0.00008 0.00013 0.00013
111 5PZ -0.00012 -0.00014 0.00028 -0.00021 -0.00017
112 6D 0 -0.00001 -0.00001 0.00003 -0.00001 -0.00001
113 6D+1 0.00003 0.00002 -0.00004 0.00005 0.00003
114 6D-1 0.00002 0.00002 -0.00004 0.00003 0.00003
115 6D+2 -0.00001 0.00000 0.00000 -0.00001 0.00000
116 6D-2 -0.00001 -0.00001 0.00002 -0.00002 -0.00001
111 112 113 114 115
111 5PZ 0.00057
112 6D 0 0.00006 0.00001
113 6D+1 -0.00007 -0.00001 0.00001
114 6D-1 -0.00006 -0.00001 0.00001 0.00001
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00002 0.00000 0.00000 0.00000 0.00000
116
116 6D-2 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 0.98950
2 2S -0.08330 0.18929
3 3S 0.02358 0.04030 0.01038
4 4S -0.02327 0.06946 0.01500 0.03159
5 5PX 0.00050 -0.00101 -0.00052 0.00646 0.05950
6 5PY -0.00512 0.01037 0.00201 0.01748 0.00065
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00026 -0.00097 -0.00056 0.00745 0.07282
9 6PY -0.00299 0.01114 0.00224 0.02094 -0.00123
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.00132 0.00333 0.00061 0.00347 0.03212
12 7PY -0.00343 0.01008 0.00218 0.00722 -0.00523
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.00001 0.00018 0.00002 0.00132 0.00310
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00004 0.00040 0.00010 0.00123 -0.00241
18 8D-2 -0.00004 0.00013 0.00000 0.00074 0.00245
19 9D 0 0.00053 -0.00049 -0.00010 0.00115 0.00238
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.00008 0.00167 0.00040 0.00204 -0.00320
23 9D-2 0.00017 -0.00041 -0.00013 0.00080 0.00216
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 -0.00039 0.00231 0.00051 0.00096 -0.00011
26 10F-1 -0.00063 0.00238 0.00052 0.00068 0.00017
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00020 -0.00103 -0.00024 -0.00026 -0.00014
30 10F-3 -0.00059 0.00239 0.00052 0.00067 -0.00002
31 2 O 1S 0.00212 -0.00334 -0.00064 0.00097 -0.00076
32 2S -0.00475 0.00841 0.00060 -0.00610 0.00207
33 3S -0.00067 0.00091 -0.00016 -0.00173 0.00069
34 4S 0.00709 -0.01832 -0.00487 -0.00779 -0.00166
35 5PX -0.00060 0.00197 0.00085 -0.00792 -0.00125
36 5PY -0.01643 0.04185 0.00945 -0.00128 0.00134
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX -0.00070 0.00235 0.00103 -0.01012 -0.00162
39 6PY -0.02085 0.05309 0.01197 -0.00215 0.00218
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX -0.00144 0.00482 0.00151 -0.00714 -0.01011
42 7PY -0.00896 0.02382 0.00564 -0.00709 -0.00320
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00035 -0.00088 -0.00019 0.00006 0.00006
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00066 -0.00183 -0.00040 -0.00042 -0.00017
48 8D-2 -0.00022 0.00058 0.00013 0.00012 0.00086
49 9D 0 0.00075 -0.00190 -0.00044 0.00053 0.00071
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00185 -0.00420 -0.00091 -0.00046 -0.00047
53 9D-2 -0.00080 0.00198 0.00045 0.00005 0.00219
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 -0.00003 0.00004 0.00001 0.00009 -0.00006
56 10F-1 0.00045 -0.00079 -0.00017 0.00006 0.00001
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00004 0.00001 -0.00008 -0.00046
60 10F-3 0.00036 -0.00055 -0.00011 0.00011 0.00009
61 3 H 1S -0.01487 0.03701 0.00814 0.01154 -0.04112
62 2S -0.01898 0.04487 0.01001 0.01064 -0.06782
63 3S -0.00408 0.00841 0.00198 -0.00048 -0.02762
64 4PX -0.00173 0.00356 0.00077 0.00122 -0.00330
65 4PY 0.00046 -0.00087 -0.00019 -0.00005 0.00142
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX -0.00125 0.00214 0.00048 0.00027 -0.00444
68 5PY -0.00002 0.00007 -0.00001 0.00063 0.00136
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00021 -0.00030 -0.00006 -0.00007 0.00052
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 -0.00038 0.00052 0.00011 0.00017 -0.00066
74 6D-2 0.00022 -0.00031 -0.00007 0.00003 0.00064
75 4 H 1S 0.00220 -0.00604 -0.00132 -0.00539 -0.00302
76 2S 0.00254 -0.00720 -0.00143 -0.00647 -0.00299
77 3S 0.00103 -0.00260 -0.00050 -0.00116 -0.00733
78 4PX -0.00031 0.00091 0.00021 0.00058 0.00014
79 4PY -0.00044 0.00098 0.00022 -0.00025 0.00025
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 5PX -0.00037 0.00090 0.00021 0.00011 -0.00155
82 5PY -0.00087 0.00210 0.00048 -0.00029 0.00144
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D 0 -0.00010 0.00006 0.00001 0.00002 -0.00008
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+2 0.00022 -0.00060 -0.00013 -0.00015 -0.00013
88 6D-2 0.00008 -0.00026 -0.00006 0.00010 -0.00007
89 5 H 1S -0.01464 0.03643 0.00766 0.01967 0.01916
90 2S -0.01867 0.04384 0.00909 0.02592 0.03159
91 3S -0.00291 0.00508 0.00089 0.00643 0.01483
92 4PX 0.00075 -0.00153 -0.00032 -0.00076 0.00018
93 4PY 0.00059 -0.00115 -0.00024 -0.00049 -0.00089
94 4PZ 0.00143 -0.00295 -0.00061 -0.00163 -0.00168
95 5PX 0.00073 -0.00135 -0.00029 -0.00041 0.00129
96 5PY 0.00043 -0.00076 -0.00016 -0.00008 -0.00076
97 5PZ 0.00100 -0.00160 -0.00030 -0.00154 -0.00325
98 6D 0 -0.00022 0.00025 0.00004 0.00025 0.00051
99 6D+1 -0.00029 0.00038 0.00007 0.00023 0.00008
100 6D-1 -0.00026 0.00031 0.00006 0.00014 0.00040
101 6D+2 -0.00003 0.00003 0.00001 0.00003 -0.00018
102 6D-2 -0.00013 0.00016 0.00003 0.00006 0.00007
103 6 H 1S -0.01464 0.03643 0.00766 0.01967 0.01916
104 2S -0.01867 0.04384 0.00909 0.02592 0.03159
105 3S -0.00291 0.00508 0.00089 0.00643 0.01483
106 4PX 0.00075 -0.00153 -0.00032 -0.00076 0.00018
107 4PY 0.00059 -0.00115 -0.00024 -0.00049 -0.00089
108 4PZ -0.00143 0.00295 0.00061 0.00163 0.00168
109 5PX 0.00073 -0.00135 -0.00029 -0.00041 0.00129
110 5PY 0.00043 -0.00076 -0.00016 -0.00008 -0.00076
111 5PZ -0.00100 0.00160 0.00030 0.00154 0.00325
112 6D 0 -0.00022 0.00025 0.00004 0.00025 0.00051
113 6D+1 0.00029 -0.00038 -0.00007 -0.00023 -0.00008
114 6D-1 0.00026 -0.00031 -0.00006 -0.00014 -0.00040
115 6D+2 -0.00003 0.00003 0.00001 0.00003 -0.00018
116 6D-2 -0.00013 0.00016 0.00003 0.00006 0.00007
6 7 8 9 10
6 5PY 0.04114
7 5PZ 0.00000 0.05797
8 6PX 0.00010 0.00000 0.08934
9 6PY 0.05163 0.00000 -0.00234 0.06498
10 6PZ 0.00000 0.06947 0.00000 0.00000 0.08395
11 7PX -0.00299 0.00000 0.03962 -0.00494 0.00000
12 7PY 0.01465 0.00000 -0.00630 0.01865 0.00000
13 7PZ 0.00000 0.02555 0.00000 0.00000 0.03119
14 8D 0 0.00258 0.00000 0.00374 0.00311 0.00000
15 8D+1 0.00000 0.00343 0.00000 0.00000 0.00405
16 8D-1 0.00000 0.00300 0.00000 0.00000 0.00319
17 8D+2 0.00412 0.00000 -0.00297 0.00524 0.00000
18 8D-2 0.00045 0.00000 0.00284 0.00044 0.00000
19 9D 0 0.00360 0.00000 0.00296 0.00447 0.00000
20 9D+1 0.00000 0.00379 0.00000 0.00000 0.00489
21 9D-1 0.00000 0.00231 0.00000 0.00000 0.00237
22 9D+2 0.00561 0.00000 -0.00393 0.00714 0.00000
23 9D-2 0.00074 0.00000 0.00237 0.00079 0.00000
24 10F 0 0.00000 -0.00018 0.00000 0.00000 -0.00035
25 10F+1 0.00037 0.00000 -0.00016 0.00045 0.00000
26 10F-1 -0.00053 0.00000 0.00021 -0.00068 0.00000
27 10F+2 0.00000 -0.00009 0.00000 0.00000 -0.00027
28 10F-2 0.00000 -0.00001 0.00000 0.00000 0.00003
29 10F+3 -0.00002 0.00000 -0.00025 -0.00003 0.00000
30 10F-3 -0.00060 0.00000 -0.00005 -0.00077 0.00000
31 2 O 1S 0.00966 0.00000 0.00038 0.00921 0.00000
32 2S -0.02348 0.00000 -0.00036 -0.02648 0.00000
33 3S -0.00525 0.00000 -0.00002 -0.00585 0.00000
34 4S -0.01064 0.00000 -0.00588 -0.01159 0.00000
35 5PX -0.00233 0.00000 0.00284 -0.00168 0.00000
36 5PY -0.04840 0.00000 0.00328 -0.06198 0.00000
37 5PZ 0.00000 -0.00096 0.00000 0.00000 0.00831
38 6PX -0.00375 0.00000 0.00338 -0.00314 0.00000
39 6PY -0.06285 0.00000 0.00477 -0.08042 0.00000
40 6PZ 0.00000 -0.00026 0.00000 0.00000 0.01167
41 7PX -0.00676 0.00000 -0.00893 -0.00753 0.00000
42 7PY -0.04130 0.00000 -0.00169 -0.05246 0.00000
43 7PZ 0.00000 -0.01092 0.00000 0.00000 -0.00324
44 8D 0 0.00066 0.00000 -0.00001 0.00080 0.00000
45 8D+1 0.00000 0.00004 0.00000 0.00000 0.00016
46 8D-1 0.00000 0.00073 0.00000 0.00000 0.00094
47 8D+2 0.00139 0.00000 -0.00013 0.00182 0.00000
48 8D-2 -0.00065 0.00000 0.00106 -0.00088 0.00000
49 9D 0 0.00242 0.00000 0.00066 0.00298 0.00000
50 9D+1 0.00000 -0.00007 0.00000 0.00000 0.00024
51 9D-1 0.00000 0.00178 0.00000 0.00000 0.00249
52 9D+2 0.00435 0.00000 -0.00049 0.00564 0.00000
53 9D-2 -0.00217 0.00000 0.00288 -0.00285 0.00000
54 10F 0 0.00000 -0.00022 0.00000 0.00000 -0.00038
55 10F+1 -0.00001 0.00000 -0.00011 -0.00003 0.00000
56 10F-1 0.00099 0.00000 -0.00001 0.00126 0.00000
57 10F+2 0.00000 -0.00033 0.00000 0.00000 -0.00043
58 10F-2 0.00000 0.00010 0.00000 0.00000 0.00008
59 10F+3 -0.00014 0.00000 -0.00057 -0.00015 0.00000
60 10F-3 0.00073 0.00000 0.00009 0.00090 0.00000
61 3 H 1S 0.01063 0.00000 -0.05019 0.01448 0.00000
62 2S 0.01178 0.00000 -0.08216 0.01684 0.00000
63 3S 0.00190 0.00000 -0.03321 0.00338 0.00000
64 4PX 0.00112 0.00000 -0.00403 0.00148 0.00000
65 4PY 0.00034 0.00000 0.00174 0.00039 0.00000
66 4PZ 0.00000 0.00100 0.00000 0.00000 0.00121
67 5PX 0.00053 0.00000 -0.00531 0.00080 0.00000
68 5PY 0.00111 0.00000 0.00157 0.00135 0.00000
69 5PZ 0.00000 0.00350 0.00000 0.00000 0.00412
70 6D 0 -0.00008 0.00000 0.00063 -0.00011 0.00000
71 6D+1 0.00000 0.00052 0.00000 0.00000 0.00062
72 6D-1 0.00000 -0.00005 0.00000 0.00000 -0.00008
73 6D+2 0.00025 0.00000 -0.00080 0.00033 0.00000
74 6D-2 0.00021 0.00000 0.00078 0.00025 0.00000
75 4 H 1S 0.00535 0.00000 -0.00193 0.00823 0.00000
76 2S 0.01105 0.00000 -0.00045 0.01575 0.00000
77 3S 0.00648 0.00000 -0.00831 0.00877 0.00000
78 4PX -0.00064 0.00000 0.00004 -0.00098 0.00000
79 4PY -0.00121 0.00000 0.00043 -0.00150 0.00000
80 4PZ 0.00000 -0.00001 0.00000 0.00000 0.00026
81 5PX -0.00239 0.00000 -0.00215 -0.00317 0.00000
82 5PY -0.00207 0.00000 0.00209 -0.00259 0.00000
83 5PZ 0.00000 -0.00004 0.00000 0.00000 0.00078
84 6D 0 -0.00028 0.00000 -0.00014 -0.00037 0.00000
85 6D+1 0.00000 -0.00002 0.00000 0.00000 -0.00016
86 6D-1 0.00000 0.00020 0.00000 0.00000 0.00028
87 6D+2 0.00053 0.00000 -0.00014 0.00071 0.00000
88 6D-2 0.00028 0.00000 -0.00014 0.00034 0.00000
89 5 H 1S 0.01372 0.03442 0.02318 0.01621 0.04069
90 2S 0.01915 0.05975 0.03804 0.02247 0.06935
91 3S 0.00698 0.02837 0.01757 0.00818 0.03254
92 4PX -0.00072 -0.00167 0.00023 -0.00089 -0.00199
93 4PY 0.00002 -0.00153 -0.00109 0.00007 -0.00184
94 4PZ -0.00122 -0.00201 -0.00204 -0.00144 -0.00238
95 5PX -0.00020 -0.00323 0.00157 -0.00026 -0.00367
96 5PY 0.00096 -0.00195 -0.00095 0.00126 -0.00221
97 5PZ -0.00151 -0.00314 -0.00388 -0.00176 -0.00347
98 6D 0 0.00030 0.00023 0.00061 0.00036 0.00025
99 6D+1 0.00025 0.00070 0.00009 0.00031 0.00081
100 6D-1 -0.00002 0.00062 0.00049 -0.00004 0.00074
101 6D+2 0.00013 0.00012 -0.00022 0.00017 0.00014
102 6D-2 -0.00003 0.00035 0.00009 -0.00005 0.00043
103 6 H 1S 0.01372 -0.03442 0.02318 0.01621 -0.04069
104 2S 0.01915 -0.05975 0.03804 0.02247 -0.06935
105 3S 0.00698 -0.02837 0.01757 0.00818 -0.03254
106 4PX -0.00072 0.00167 0.00023 -0.00089 0.00199
107 4PY 0.00002 0.00153 -0.00109 0.00007 0.00184
108 4PZ 0.00122 -0.00201 0.00204 0.00144 -0.00238
109 5PX -0.00020 0.00323 0.00157 -0.00026 0.00367
110 5PY 0.00096 0.00195 -0.00095 0.00126 0.00221
111 5PZ 0.00151 -0.00314 0.00388 0.00176 -0.00347
112 6D 0 0.00030 -0.00023 0.00061 0.00036 -0.00025
113 6D+1 -0.00025 0.00070 -0.00009 -0.00031 0.00081
114 6D-1 0.00002 0.00062 -0.00049 0.00004 0.00074
115 6D+2 0.00013 -0.00012 -0.00022 0.00017 -0.00014
116 6D-2 -0.00003 -0.00035 0.00009 -0.00005 -0.00043
11 12 13 14 15
11 7PX 0.01809
12 7PY -0.00357 0.00654
13 7PZ 0.00000 0.00000 0.01173
14 8D 0 0.00147 0.00058 0.00000 0.00033
15 8D+1 0.00000 0.00000 0.00146 0.00000 0.00021
16 8D-1 0.00000 0.00000 0.00099 0.00000 0.00022
17 8D+2 -0.00156 0.00171 0.00000 0.00014 0.00000
18 8D-2 0.00113 -0.00033 0.00000 0.00017 0.00000
19 9D 0 0.00109 0.00118 0.00000 0.00034 0.00000
20 9D+1 0.00000 0.00000 0.00195 0.00000 0.00019
21 9D-1 0.00000 0.00000 0.00069 0.00000 0.00017
22 9D+2 -0.00205 0.00239 0.00000 0.00019 0.00000
23 9D-2 0.00083 -0.00039 0.00000 0.00018 0.00000
24 10F 0 0.00000 0.00000 -0.00019 0.00000 0.00000
25 10F+1 -0.00007 0.00018 0.00000 0.00001 0.00000
26 10F-1 0.00017 -0.00013 0.00000 -0.00003 0.00000
27 10F+2 0.00000 0.00000 -0.00017 0.00000 0.00001
28 10F-2 0.00000 0.00000 0.00003 0.00000 0.00000
29 10F+3 -0.00018 -0.00015 0.00000 0.00000 0.00000
30 10F-3 0.00004 -0.00016 0.00000 -0.00005 0.00000
31 2 O 1S 0.00185 0.00312 0.00000 0.00091 0.00000
32 2S -0.00427 -0.00803 0.00000 -0.00254 0.00000
33 3S -0.00130 -0.00194 0.00000 -0.00062 0.00000
34 4S -0.00723 -0.00728 0.00000 -0.00129 0.00000
35 5PX 0.00391 0.00675 0.00000 -0.00063 0.00000
36 5PY 0.00757 -0.01553 0.00000 -0.00282 0.00000
37 5PZ 0.00000 0.00000 0.00736 0.00000 -0.00094
38 6PX 0.00478 0.00804 0.00000 -0.00085 0.00000
39 6PY 0.00993 -0.02019 0.00000 -0.00366 0.00000
40 6PZ 0.00000 0.00000 0.00974 0.00000 -0.00113
41 7PX -0.00116 0.00403 0.00000 -0.00118 0.00000
42 7PY 0.00474 -0.01192 0.00000 -0.00265 0.00000
43 7PZ 0.00000 0.00000 0.00328 0.00000 -0.00156
44 8D 0 -0.00010 0.00007 0.00000 0.00006 0.00000
45 8D+1 0.00000 0.00000 0.00011 0.00000 -0.00001
46 8D-1 0.00000 0.00000 0.00037 0.00000 0.00004
47 8D+2 -0.00018 0.00065 0.00000 0.00006 0.00000
48 8D-2 0.00056 -0.00032 0.00000 0.00001 0.00000
49 9D 0 -0.00003 0.00042 0.00000 0.00021 0.00000
50 9D+1 0.00000 0.00000 0.00024 0.00000 -0.00003
51 9D-1 0.00000 0.00000 0.00107 0.00000 0.00007
52 9D+2 -0.00063 0.00179 0.00000 0.00022 0.00000
53 9D-2 0.00165 -0.00072 0.00000 -0.00002 0.00000
54 10F 0 0.00000 0.00000 -0.00019 0.00000 0.00000
55 10F+1 -0.00006 -0.00008 0.00000 0.00000 0.00000
56 10F-1 -0.00011 0.00032 0.00000 0.00006 0.00000
57 10F+2 0.00000 0.00000 -0.00017 0.00000 -0.00002
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113 6D+1 0.00003 -0.00001 0.00000 0.00001 -0.00001
114 6D-1 0.00005 0.00006 -0.00001 0.00000 0.00000
115 6D+2 0.00007 0.00005 -0.00001 0.00000 0.00000
116 6D-2 -0.00010 -0.00004 0.00001 0.00000 0.00000
81 82 83 84 85
81 5PX 0.00108
82 5PY -0.00040 0.00057
83 5PZ 0.00000 0.00000 0.00099
84 6D 0 0.00013 -0.00006 0.00000 0.00002
85 6D+1 0.00000 0.00000 -0.00017 0.00000 0.00003
86 6D-1 0.00000 0.00000 0.00004 0.00000 -0.00001
87 6D+2 -0.00016 0.00002 0.00000 -0.00002 0.00000
88 6D-2 0.00009 -0.00010 0.00000 0.00001 0.00000
89 5 H 1S -0.00081 0.00009 -0.00069 -0.00007 0.00010
90 2S -0.00092 -0.00017 -0.00273 -0.00005 0.00043
91 3S -0.00014 -0.00053 -0.00175 0.00003 0.00028
92 4PX 0.00002 0.00003 0.00002 0.00000 0.00000
93 4PY 0.00001 -0.00004 -0.00001 0.00000 0.00000
94 4PZ 0.00009 -0.00002 0.00005 0.00001 -0.00001
95 5PX -0.00006 0.00002 0.00024 0.00000 -0.00004
96 5PY -0.00011 -0.00006 0.00014 -0.00001 -0.00002
97 5PZ 0.00004 0.00008 0.00036 0.00000 -0.00006
98 6D 0 -0.00002 -0.00001 -0.00003 0.00000 0.00000
99 6D+1 -0.00001 -0.00001 -0.00004 0.00000 0.00001
100 6D-1 0.00000 0.00002 0.00000 0.00000 0.00000
101 6D+2 -0.00001 -0.00001 -0.00001 0.00000 0.00000
102 6D-2 0.00001 0.00000 0.00001 0.00000 0.00000
103 6 H 1S -0.00081 0.00009 0.00069 -0.00007 -0.00010
104 2S -0.00092 -0.00017 0.00273 -0.00005 -0.00043
105 3S -0.00014 -0.00053 0.00175 0.00003 -0.00028
106 4PX 0.00002 0.00003 -0.00002 0.00000 0.00000
107 4PY 0.00001 -0.00004 0.00001 0.00000 0.00000
108 4PZ -0.00009 0.00002 0.00005 -0.00001 -0.00001
109 5PX -0.00006 0.00002 -0.00024 0.00000 0.00004
110 5PY -0.00011 -0.00006 -0.00014 -0.00001 0.00002
111 5PZ -0.00004 -0.00008 0.00036 0.00000 -0.00006
112 6D 0 -0.00002 -0.00001 0.00003 0.00000 0.00000
113 6D+1 0.00001 0.00001 -0.00004 0.00000 0.00001
114 6D-1 0.00000 -0.00002 0.00000 0.00000 0.00000
115 6D+2 -0.00001 -0.00001 0.00001 0.00000 0.00000
116 6D-2 0.00001 0.00000 -0.00001 0.00000 0.00000
86 87 88 89 90
86 6D-1 0.00000
87 6D+2 0.00000 0.00003
88 6D-2 0.00000 -0.00001 0.00002
89 5 H 1S 0.00009 -0.00002 0.00005 0.03752
90 2S 0.00009 -0.00006 0.00013 0.06095 0.10348
91 3S 0.00002 -0.00002 0.00014 0.02592 0.04657
92 4PX -0.00001 0.00000 0.00000 -0.00142 -0.00229
93 4PY -0.00001 0.00001 0.00000 -0.00139 -0.00226
94 4PZ -0.00001 0.00000 0.00000 -0.00264 -0.00421
95 5PX 0.00000 0.00001 0.00000 -0.00196 -0.00366
96 5PY 0.00000 0.00003 0.00000 -0.00137 -0.00260
97 5PZ 0.00000 0.00001 -0.00002 -0.00391 -0.00703
98 6D 0 0.00000 0.00000 0.00000 0.00045 0.00077
99 6D+1 0.00000 0.00000 0.00000 0.00061 0.00105
100 6D-1 0.00000 0.00000 0.00000 0.00055 0.00091
101 6D+2 0.00000 0.00000 0.00000 0.00006 0.00011
102 6D-2 0.00000 0.00000 0.00000 0.00025 0.00041
103 6 H 1S -0.00009 -0.00002 0.00005 -0.00424 -0.01361
104 2S -0.00009 -0.00006 0.00013 -0.01361 -0.03434
105 3S -0.00002 -0.00002 0.00014 -0.01008 -0.02133
106 4PX 0.00001 0.00000 0.00000 0.00058 0.00123
107 4PY 0.00001 0.00001 0.00000 0.00042 0.00085
108 4PZ -0.00001 0.00000 0.00000 0.00019 -0.00019
109 5PX 0.00000 0.00001 0.00000 0.00220 0.00431
110 5PY 0.00000 0.00003 0.00000 0.00113 0.00219
111 5PZ 0.00000 -0.00001 0.00002 -0.00030 -0.00140
112 6D 0 0.00000 0.00000 0.00000 0.00014 0.00013
113 6D+1 0.00000 0.00000 0.00000 0.00028 0.00059
114 6D-1 0.00000 0.00000 0.00000 0.00019 0.00038
115 6D+2 0.00000 0.00000 0.00000 -0.00009 -0.00018
116 6D-2 0.00000 0.00000 0.00000 -0.00016 -0.00027
91 92 93 94 95
91 3S 0.02282
92 4PX -0.00095 0.00007
93 4PY -0.00097 0.00005 0.00006
94 4PZ -0.00173 0.00009 0.00009 0.00019
95 5PX -0.00172 0.00011 0.00007 0.00011 0.00028
96 5PY -0.00126 0.00005 0.00007 0.00008 0.00013
97 5PZ -0.00341 0.00012 0.00014 0.00028 0.00021
98 6D 0 0.00036 -0.00001 -0.00001 -0.00003 -0.00001
99 6D+1 0.00048 -0.00003 -0.00002 -0.00004 -0.00005
100 6D-1 0.00041 -0.00002 -0.00002 -0.00004 -0.00003
101 6D+2 0.00005 -0.00001 0.00000 0.00000 -0.00001
102 6D-2 0.00018 -0.00001 -0.00001 -0.00002 -0.00002
103 6 H 1S -0.01008 0.00058 0.00042 -0.00019 0.00220
104 2S -0.02133 0.00123 0.00085 0.00019 0.00431
105 3S -0.01100 0.00073 0.00050 0.00040 0.00228
106 4PX 0.00073 -0.00003 -0.00004 -0.00002 -0.00008
107 4PY 0.00050 -0.00004 -0.00002 -0.00001 -0.00009
108 4PZ -0.00040 0.00002 0.00001 -0.00005 0.00013
109 5PX 0.00228 -0.00008 -0.00009 -0.00013 -0.00020
110 5PY 0.00115 -0.00007 -0.00003 -0.00007 -0.00015
111 5PZ -0.00092 0.00007 0.00003 -0.00003 0.00032
112 6D 0 0.00002 0.00000 0.00000 -0.00002 0.00003
113 6D+1 0.00034 -0.00001 -0.00002 -0.00001 -0.00005
114 6D-1 0.00021 -0.00002 -0.00001 -0.00001 -0.00004
115 6D+2 -0.00010 0.00000 0.00001 0.00001 0.00000
116 6D-2 -0.00014 0.00001 0.00001 0.00001 0.00002
96 97 98 99 100
96 5PY 0.00013
97 5PZ 0.00017 0.00057
98 6D 0 -0.00001 -0.00006 0.00001
99 6D+1 -0.00003 -0.00007 0.00001 0.00001
100 6D-1 -0.00003 -0.00006 0.00001 0.00001 0.00001
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
102 6D-2 -0.00001 -0.00002 0.00000 0.00000 0.00000
103 6 H 1S 0.00113 0.00030 0.00014 -0.00028 -0.00019
104 2S 0.00219 0.00140 0.00013 -0.00059 -0.00038
105 3S 0.00115 0.00092 0.00002 -0.00034 -0.00021
106 4PX -0.00007 -0.00007 0.00000 0.00001 0.00002
107 4PY -0.00003 -0.00003 0.00000 0.00002 0.00001
108 4PZ 0.00007 -0.00003 0.00002 -0.00001 -0.00001
109 5PX -0.00015 -0.00032 0.00003 0.00005 0.00004
110 5PY -0.00004 -0.00014 0.00001 0.00003 0.00001
111 5PZ 0.00014 0.00003 0.00002 -0.00003 -0.00001
112 6D 0 0.00001 -0.00002 0.00000 0.00000 0.00000
113 6D+1 -0.00003 -0.00003 0.00000 0.00001 0.00001
114 6D-1 -0.00001 -0.00001 0.00000 0.00001 0.00000
115 6D+2 0.00001 0.00001 0.00000 0.00000 0.00000
116 6D-2 0.00001 0.00001 0.00000 0.00000 0.00000
101 102 103 104 105
101 6D+2 0.00000
102 6D-2 0.00000 0.00000
103 6 H 1S -0.00009 -0.00016 0.03752
104 2S -0.00018 -0.00027 0.06095 0.10348
105 3S -0.00010 -0.00014 0.02592 0.04657 0.02282
106 4PX 0.00000 0.00001 -0.00142 -0.00229 -0.00095
107 4PY 0.00001 0.00001 -0.00139 -0.00226 -0.00097
108 4PZ -0.00001 -0.00001 0.00264 0.00421 0.00173
109 5PX 0.00000 0.00002 -0.00196 -0.00366 -0.00172
110 5PY 0.00001 0.00001 -0.00137 -0.00260 -0.00126
111 5PZ -0.00001 -0.00001 0.00391 0.00703 0.00341
112 6D 0 0.00000 0.00000 0.00045 0.00077 0.00036
113 6D+1 0.00000 0.00000 -0.00061 -0.00105 -0.00048
114 6D-1 0.00000 0.00000 -0.00055 -0.00091 -0.00041
115 6D+2 0.00000 0.00000 0.00006 0.00011 0.00005
116 6D-2 0.00000 0.00000 0.00025 0.00041 0.00018
106 107 108 109 110
106 4PX 0.00007
107 4PY 0.00005 0.00006
108 4PZ -0.00009 -0.00009 0.00019
109 5PX 0.00011 0.00007 -0.00011 0.00028
110 5PY 0.00005 0.00007 -0.00008 0.00013 0.00013
111 5PZ -0.00012 -0.00014 0.00028 -0.00021 -0.00017
112 6D 0 -0.00001 -0.00001 0.00003 -0.00001 -0.00001
113 6D+1 0.00003 0.00002 -0.00004 0.00005 0.00003
114 6D-1 0.00002 0.00002 -0.00004 0.00003 0.00003
115 6D+2 -0.00001 0.00000 0.00000 -0.00001 0.00000
116 6D-2 -0.00001 -0.00001 0.00002 -0.00002 -0.00001
111 112 113 114 115
111 5PZ 0.00057
112 6D 0 0.00006 0.00001
113 6D+1 -0.00007 -0.00001 0.00001
114 6D-1 -0.00006 -0.00001 0.00001 0.00001
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00002 0.00000 0.00000 0.00000 0.00000
116
116 6D-2 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 1.97900
2 2S -0.01722 0.37857
3 3S 0.02438 0.06166 0.02076
4 4S -0.00687 0.11599 0.01607 0.06318
5 5PX 0.00000 0.00000 0.00000 0.00000 0.11901
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.08907
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.01425
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 O 1S 0.00000 -0.00012 0.00000 0.00007 0.00000
32 2S -0.00006 0.00314 0.00008 -0.00360 0.00000
33 3S 0.00000 0.00015 0.00000 -0.00053 0.00000
34 4S 0.00063 -0.01302 -0.00185 -0.00799 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001
36 5PY 0.00000 0.00520 0.00030 -0.00012 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.00010
39 6PY -0.00086 0.02766 0.00343 -0.00083 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00210
42 7PY -0.00207 0.02704 0.00456 -0.00706 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00004 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00014 0.00002 0.00001 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
49 9D 0 -0.00005 0.00047 0.00010 -0.00005 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 -0.00019 0.00178 0.00038 0.00007 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00047
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00005 0.00001 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00004
60 10F-3 0.00000 0.00005 0.00001 0.00000 0.00000
61 3 H 1S -0.00027 0.01736 0.00164 0.00603 0.01080
62 2S -0.00288 0.04386 0.00596 0.01228 0.02748
63 3S -0.00067 0.00921 0.00125 -0.00075 0.00436
64 4PX -0.00008 0.00150 0.00026 0.00024 0.00146
65 4PY -0.00001 0.00011 0.00002 0.00000 0.00024
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX -0.00038 0.00224 0.00046 0.00018 0.00204
68 5PY 0.00000 -0.00002 0.00000 -0.00013 0.00033
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 -0.00002 0.00005 0.00002 0.00000 0.00015
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 -0.00005 0.00012 0.00004 0.00001 0.00024
74 6D-2 -0.00002 0.00005 0.00002 0.00000 0.00024
75 4 H 1S 0.00000 -0.00022 0.00000 -0.00097 0.00000
76 2S 0.00002 -0.00151 -0.00009 -0.00321 -0.00010
77 3S 0.00007 -0.00138 -0.00014 -0.00107 -0.00042
78 4PX 0.00000 -0.00002 0.00000 -0.00003 0.00000
79 4PY 0.00000 0.00005 0.00000 -0.00003 0.00000
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 5PX 0.00000 -0.00016 -0.00001 -0.00003 0.00003
82 5PY -0.00002 0.00069 0.00006 -0.00013 0.00011
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+2 0.00000 0.00003 0.00000 0.00001 0.00000
88 6D-2 0.00000 0.00002 0.00000 -0.00001 0.00000
89 5 H 1S -0.00026 0.01684 0.00150 0.01021 0.00225
90 2S -0.00279 0.04247 0.00534 0.02975 0.00584
91 3S -0.00047 0.00555 0.00056 0.00995 0.00108
92 4PX -0.00001 0.00029 0.00005 0.00007 0.00000
93 4PY -0.00001 0.00019 0.00003 0.00004 0.00009
94 4PZ -0.00005 0.00105 0.00017 0.00027 0.00035
95 5PX -0.00010 0.00065 0.00013 0.00012 0.00022
96 5PY -0.00005 0.00032 0.00006 0.00002 0.00011
97 5PZ -0.00026 0.00142 0.00024 0.00085 0.00101
98 6D 0 -0.00002 0.00004 0.00001 0.00001 0.00016
99 6D+1 -0.00003 0.00007 0.00002 0.00001 0.00000
100 6D-1 -0.00003 0.00005 0.00002 0.00001 0.00010
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00002
102 6D-2 -0.00001 0.00001 0.00001 0.00000 0.00000
103 6 H 1S -0.00026 0.01684 0.00150 0.01021 0.00225
104 2S -0.00279 0.04247 0.00534 0.02975 0.00584
105 3S -0.00047 0.00555 0.00056 0.00995 0.00108
106 4PX -0.00001 0.00029 0.00005 0.00007 0.00000
107 4PY -0.00001 0.00019 0.00003 0.00004 0.00009
108 4PZ -0.00005 0.00105 0.00017 0.00027 0.00035
109 5PX -0.00010 0.00065 0.00013 0.00012 0.00022
110 5PY -0.00005 0.00032 0.00006 0.00002 0.00011
111 5PZ -0.00026 0.00142 0.00024 0.00085 0.00101
112 6D 0 -0.00002 0.00004 0.00001 0.00001 0.00016
113 6D+1 -0.00003 0.00007 0.00002 0.00001 0.00000
114 6D-1 -0.00003 0.00005 0.00002 0.00001 0.00010
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00002
116 6D-2 -0.00001 0.00001 0.00001 0.00000 0.00000
6 7 8 9 10
6 5PY 0.08227
7 5PZ 0.00000 0.11594
8 6PX 0.00000 0.00000 0.17868
9 6PY 0.06316 0.00000 0.00000 0.12996
10 6PZ 0.00000 0.08497 0.00000 0.00000 0.16790
11 7PX 0.00000 0.00000 0.05344 0.00000 0.00000
12 7PY 0.00650 0.00000 0.00000 0.02516 0.00000
13 7PZ 0.00000 0.01134 0.00000 0.00000 0.04208
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 O 1S -0.00002 0.00000 0.00000 -0.00087 0.00000
32 2S 0.00378 0.00000 0.00000 0.01871 0.00000
33 3S 0.00018 0.00000 0.00000 0.00226 0.00000
34 4S 0.00280 0.00000 0.00000 0.00988 0.00000
35 5PX 0.00000 0.00000 0.00019 0.00000 0.00000
36 5PY 0.00214 0.00000 0.00000 0.01570 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00057
38 6PX 0.00000 0.00000 0.00101 0.00000 0.00000
39 6PY 0.02200 0.00000 0.00000 0.06151 0.00000
40 6PZ 0.00000 -0.00002 0.00000 0.00000 0.00348
41 7PX 0.00000 0.00000 -0.00603 0.00000 0.00000
42 7PY 0.01391 0.00000 0.00000 0.03413 0.00000
43 7PZ 0.00000 -0.00227 0.00000 0.00000 -0.00219
44 8D 0 0.00002 0.00000 0.00000 0.00006 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00001 0.00000 0.00000 0.00008
47 8D+2 0.00009 0.00000 0.00000 0.00022 0.00000
48 8D-2 0.00000 0.00000 0.00010 0.00000 0.00000
49 9D 0 0.00062 0.00000 0.00000 0.00065 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00038 0.00000 0.00000 0.00131
52 9D+2 0.00193 0.00000 0.00000 0.00214 0.00000
53 9D-2 0.00000 0.00000 0.00152 0.00000 0.00000
54 10F 0 0.00000 0.00001 0.00000 0.00000 0.00004
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00014 0.00000 0.00000 0.00007 0.00000
57 10F+2 0.00000 0.00002 0.00000 0.00000 0.00005
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00009 0.00000 0.00000
60 10F-3 0.00013 0.00000 0.00000 0.00006 0.00000
61 3 H 1S 0.00085 0.00000 0.04055 0.00356 0.00000
62 2S 0.00145 0.00000 0.08675 0.00541 0.00000
63 3S 0.00009 0.00000 0.01796 0.00056 0.00000
64 4PX 0.00019 0.00000 0.00183 0.00036 0.00000
65 4PY 0.00002 0.00000 0.00042 0.00010 0.00000
66 4PZ 0.00000 0.00011 0.00000 0.00000 0.00041
67 5PX 0.00013 0.00000 0.00236 0.00032 0.00000
68 5PY 0.00030 0.00000 0.00063 0.00102 0.00000
69 5PZ 0.00000 0.00121 0.00000 0.00000 0.00362
70 6D 0 0.00001 0.00000 0.00003 0.00000 0.00000
71 6D+1 0.00000 0.00018 0.00000 0.00000 0.00030
72 6D-1 0.00000 0.00001 0.00000 0.00000 0.00001
73 6D+2 0.00008 0.00000 0.00000 0.00010 0.00000
74 6D-2 0.00004 0.00000 0.00014 0.00010 0.00000
75 4 H 1S -0.00001 0.00000 -0.00009 -0.00075 0.00000
76 2S -0.00068 0.00000 -0.00008 -0.00542 0.00000
77 3S -0.00070 0.00000 -0.00187 -0.00369 0.00000
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108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
109 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
110 5PY -0.00001 0.00001 -0.00002 0.00000 0.00000
111 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 6D-1 0.00001
87 6D+2 0.00000 0.00006
88 6D-2 0.00000 0.00000 0.00004
89 5 H 1S 0.00000 0.00000 0.00000 0.07504
90 2S 0.00000 0.00000 0.00000 0.08610 0.20695
91 3S 0.00000 0.00000 0.00000 0.01937 0.07347
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
96 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
97 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
103 6 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00103
104 2S 0.00000 0.00000 0.00000 -0.00103 -0.01079
105 3S 0.00000 0.00000 0.00000 -0.00256 -0.01386
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
108 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
110 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
111 5PZ 0.00000 0.00000 0.00000 -0.00005 -0.00071
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
91 92 93 94 95
91 3S 0.04564
92 4PX 0.00000 0.00014
93 4PY 0.00000 0.00000 0.00012
94 4PZ 0.00000 0.00000 0.00000 0.00039
95 5PX 0.00000 0.00014 0.00000 0.00000 0.00056
96 5PY 0.00000 0.00000 0.00008 0.00000 0.00000
97 5PZ 0.00000 0.00000 0.00000 0.00034 0.00000
98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
103 6 H 1S -0.00256 0.00000 0.00000 0.00000 0.00000
104 2S -0.01386 0.00000 0.00000 -0.00002 0.00000
105 3S -0.01227 0.00000 0.00000 -0.00005 0.00000
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
108 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000
109 5PX 0.00000 0.00000 0.00000 0.00000 -0.00004
110 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
111 5PZ -0.00047 0.00000 0.00000 0.00001 0.00000
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
96 97 98 99 100
96 5PY 0.00026
97 5PZ 0.00000 0.00113
98 6D 0 0.00000 0.00000 0.00002
99 6D+1 0.00000 0.00000 0.00000 0.00002
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
103 6 H 1S 0.00000 -0.00005 0.00000 0.00000 0.00000
104 2S 0.00000 -0.00071 0.00002 0.00000 0.00000
105 3S 0.00000 -0.00047 0.00000 0.00000 0.00000
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
108 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
110 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
111 5PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
101 102 103 104 105
101 6D+2 0.00000
102 6D-2 0.00000 0.00001
103 6 H 1S 0.00000 0.00000 0.07504
104 2S 0.00000 0.00000 0.08610 0.20695
105 3S 0.00000 0.00000 0.01937 0.07347 0.04564
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
110 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
111 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
106 107 108 109 110
106 4PX 0.00014
107 4PY 0.00000 0.00012
108 4PZ 0.00000 0.00000 0.00039
109 5PX 0.00014 0.00000 0.00000 0.00056
110 5PY 0.00000 0.00008 0.00000 0.00000 0.00026
111 5PZ 0.00000 0.00000 0.00034 0.00000 0.00000
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
111 112 113 114 115
111 5PZ 0.00113
112 6D 0 0.00000 0.00002
113 6D+1 0.00000 0.00000 0.00002
114 6D-1 0.00000 0.00000 0.00000 0.00002
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
116
116 6D-2 0.00001
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.96421 0.98210 0.98210 0.00000
2 2S 0.80145 0.40073 0.40073 0.00000
3 3S 0.15567 0.07784 0.07784 0.00000
4 4S 0.28338 0.14169 0.14169 0.00000
5 5PX 0.29005 0.14503 0.14503 0.00000
6 5PY 0.21365 0.10682 0.10682 0.00000
7 5PZ 0.28315 0.14158 0.14158 0.00000
8 6PX 0.53864 0.26932 0.26932 0.00000
9 6PY 0.40278 0.20139 0.20139 0.00000
10 6PZ 0.52163 0.26082 0.26082 0.00000
11 7PX 0.20396 0.10198 0.10198 0.00000
12 7PY 0.06793 0.03396 0.03396 0.00000
13 7PZ 0.17012 0.08506 0.08506 0.00000
14 8D 0 0.00522 0.00261 0.00261 0.00000
15 8D+1 0.00335 0.00167 0.00167 0.00000
16 8D-1 0.00711 0.00356 0.00356 0.00000
17 8D+2 0.00876 0.00438 0.00438 0.00000
18 8D-2 0.00442 0.00221 0.00221 0.00000
19 9D 0 0.00896 0.00448 0.00448 0.00000
20 9D+1 0.00619 0.00310 0.00310 0.00000
21 9D-1 0.01836 0.00918 0.00918 0.00000
22 9D+2 0.01989 0.00994 0.00994 0.00000
23 9D-2 0.01883 0.00941 0.00941 0.00000
24 10F 0 0.00117 0.00059 0.00059 0.00000
25 10F+1 0.00114 0.00057 0.00057 0.00000
26 10F-1 0.00149 0.00075 0.00075 0.00000
27 10F+2 0.00192 0.00096 0.00096 0.00000
28 10F-2 -0.00007 -0.00003 -0.00003 0.00000
29 10F+3 0.00186 0.00093 0.00093 0.00000
30 10F-3 0.00204 0.00102 0.00102 0.00000
31 2 O 1S 1.96236 0.98118 0.98118 0.00000
32 2S 0.98871 0.49435 0.49435 0.00000
33 3S 0.22881 0.11440 0.11440 0.00000
34 4S 0.57175 0.28588 0.28588 0.00000
35 5PX 0.39159 0.19579 0.19579 0.00000
36 5PY 0.35150 0.17575 0.17575 0.00000
37 5PZ 0.51226 0.25613 0.25613 0.00000
38 6PX 0.67962 0.33981 0.33981 0.00000
39 6PY 0.65205 0.32603 0.32603 0.00000
40 6PZ 0.84747 0.42374 0.42374 0.00000
41 7PX 0.32897 0.16448 0.16448 0.00000
42 7PY 0.32199 0.16100 0.16100 0.00000
43 7PZ 0.53870 0.26935 0.26935 0.00000
44 8D 0 0.00055 0.00028 0.00028 0.00000
45 8D+1 0.00014 0.00007 0.00007 0.00000
46 8D-1 0.00021 0.00011 0.00011 0.00000
47 8D+2 0.00181 0.00090 0.00090 0.00000
48 8D-2 0.00048 0.00024 0.00024 0.00000
49 9D 0 0.00407 0.00203 0.00203 0.00000
50 9D+1 0.00077 0.00039 0.00039 0.00000
51 9D-1 0.00278 0.00139 0.00139 0.00000
52 9D+2 0.01233 0.00617 0.00617 0.00000
53 9D-2 0.00408 0.00204 0.00204 0.00000
54 10F 0 0.00016 0.00008 0.00008 0.00000
55 10F+1 0.00025 0.00013 0.00013 0.00000
56 10F-1 0.00039 0.00019 0.00019 0.00000
57 10F+2 0.00009 0.00005 0.00005 0.00000
58 10F-2 0.00002 0.00001 0.00001 0.00000
59 10F+3 0.00016 0.00008 0.00008 0.00000
60 10F-3 0.00037 0.00019 0.00019 0.00000
61 3 H 1S 0.26920 0.13460 0.13460 0.00000
62 2S 0.51131 0.25566 0.25566 0.00000
63 3S 0.10428 0.05214 0.05214 0.00000
64 4PX 0.00657 0.00328 0.00328 0.00000
65 4PY 0.00118 0.00059 0.00059 0.00000
66 4PZ 0.00087 0.00044 0.00044 0.00000
67 5PX 0.00447 0.00223 0.00223 0.00000
68 5PY 0.00227 0.00114 0.00114 0.00000
69 5PZ 0.00958 0.00479 0.00479 0.00000
70 6D 0 0.00021 0.00010 0.00010 0.00000
71 6D+1 0.00067 0.00033 0.00033 0.00000
72 6D-1 0.00004 0.00002 0.00002 0.00000
73 6D+2 0.00056 0.00028 0.00028 0.00000
74 6D-2 0.00063 0.00032 0.00032 0.00000
75 4 H 1S 0.25426 0.12713 0.12713 0.00000
76 2S 0.39582 0.19791 0.19791 0.00000
77 3S 0.04044 0.02022 0.02022 0.00000
78 4PX 0.01197 0.00599 0.00599 0.00000
79 4PY 0.00410 0.00205 0.00205 0.00000
80 4PZ 0.00429 0.00214 0.00214 0.00000
81 5PX 0.01278 0.00639 0.00639 0.00000
82 5PY 0.01702 0.00851 0.00851 0.00000
83 5PZ 0.02968 0.01484 0.01484 0.00000
84 6D 0 0.00051 0.00026 0.00026 0.00000
85 6D+1 0.00296 0.00148 0.00148 0.00000
86 6D-1 0.00029 0.00014 0.00014 0.00000
87 6D+2 0.00197 0.00098 0.00098 0.00000
88 6D-2 0.00164 0.00082 0.00082 0.00000
89 5 H 1S 0.26856 0.13428 0.13428 0.00000
90 2S 0.53233 0.26616 0.26616 0.00000
91 3S 0.12205 0.06103 0.06103 0.00000
92 4PX 0.00204 0.00102 0.00102 0.00000
93 4PY 0.00159 0.00079 0.00079 0.00000
94 4PZ 0.00478 0.00239 0.00239 0.00000
95 5PX 0.00733 0.00367 0.00367 0.00000
96 5PY 0.00352 0.00176 0.00176 0.00000
97 5PZ 0.00510 0.00255 0.00255 0.00000
98 6D 0 0.00060 0.00030 0.00030 0.00000
99 6D+1 0.00054 0.00027 0.00027 0.00000
100 6D-1 0.00054 0.00027 0.00027 0.00000
101 6D+2 0.00020 0.00010 0.00010 0.00000
102 6D-2 0.00018 0.00009 0.00009 0.00000
103 6 H 1S 0.26856 0.13428 0.13428 0.00000
104 2S 0.53233 0.26616 0.26616 0.00000
105 3S 0.12205 0.06103 0.06103 0.00000
106 4PX 0.00204 0.00102 0.00102 0.00000
107 4PY 0.00159 0.00079 0.00079 0.00000
108 4PZ 0.00478 0.00239 0.00239 0.00000
109 5PX 0.00733 0.00367 0.00367 0.00000
110 5PY 0.00352 0.00176 0.00176 0.00000
111 5PZ 0.00510 0.00255 0.00255 0.00000
112 6D 0 0.00060 0.00030 0.00030 0.00000
113 6D+1 0.00054 0.00027 0.00027 0.00000
114 6D-1 0.00054 0.00027 0.00027 0.00000
115 6D+2 0.00020 0.00010 0.00010 0.00000
116 6D-2 0.00018 0.00009 0.00009 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.489194 0.317463 0.407926 -0.036636 0.414669 0.414669
2 O 0.317463 7.874118 -0.032645 0.337508 -0.045990 -0.045990
3 H 0.407926 -0.032645 0.609759 0.008540 -0.040870 -0.040870
4 H -0.036636 0.337508 0.008540 0.482609 -0.007147 -0.007147
5 H 0.414669 -0.045990 -0.040870 -0.007147 0.689304 -0.060625
6 H 0.414669 -0.045990 -0.040870 -0.007147 -0.060625 0.689304
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 -0.007287 0.000000
2 O -0.404463 0.000000
3 H 0.088160 0.000000
4 H 0.222273 0.000000
5 H 0.050659 0.000000
6 H 0.050659 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 0.182191 0.000000
2 O -0.182191 0.000000
Electronic spatial extent (au): <R**2>= 84.1463
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 1.4403 Y= 1.0216 Z= 0.0000 Tot= 1.7658
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -11.6141 YY= -13.2430 ZZ= -13.6519
XY= -2.1189 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.2223 YY= -0.4067 ZZ= -0.8156
XY= -2.1189 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 1.2325 YYY= -3.7400 ZZZ= 0.0000 XYY= 2.3474
XXY= -2.3650 XXZ= 0.0000 XZZ= 0.6504 YZZ= -0.3951
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -18.7498 YYYY= -61.8325 ZZZZ= -19.5070 XXXY= -1.3101
XXXZ= 0.0000 YYYX= -1.2628 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -12.1529 XXZZ= -6.8085 YYZZ= -13.8714
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9321
N-N= 4.031191798138D+01 E-N=-3.518290122291D+02 KE= 1.149225622275D+02
Symmetry A' KE= 1.083622901297D+02
Symmetry A" KE= 6.560272097769D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.553579 29.192144
2 O -11.271196 16.023060
3 O -1.355864 2.537916
4 O -0.921452 1.500053
5 O -0.688873 1.615749
6 O -0.616603 1.307032
7 O -0.591244 1.656774
8 O -0.500538 1.655449
9 O -0.448265 1.973104
10 V 0.138291 0.448991
11 V 0.177941 0.570990
12 V 0.220468 0.466515
13 V 0.223605 0.485458
14 V 0.291495 0.758271
15 V 0.387188 0.621205
16 V 0.405321 0.651531
17 V 0.544809 1.545061
18 V 0.583433 1.818388
19 V 0.620157 1.370458
20 V 0.624456 1.344845
21 V 0.636643 1.537415
22 V 0.689599 1.587730
23 V 0.701149 1.214381
24 V 0.720188 1.388517
25 V 0.831617 1.675429
26 V 0.865809 1.100736
27 V 0.870363 1.320146
28 V 0.928278 1.280471
29 V 1.066973 1.233128
30 V 1.098800 1.369036
31 V 1.178443 1.588476
32 V 1.190408 1.541165
33 V 1.260691 1.612696
34 V 1.269723 1.739215
35 V 1.280100 2.236292
36 V 1.369284 1.730889
37 V 1.443452 1.903589
38 V 1.487504 2.004298
39 V 1.519579 2.077274
40 V 1.543136 2.171946
41 V 1.581614 2.426548
42 V 1.617404 2.886138
43 V 1.764678 3.087422
44 V 2.092283 2.653660
45 V 2.180854 2.808484
46 V 2.201105 2.815288
47 V 2.304242 3.415663
48 V 2.323850 3.097636
49 V 2.492242 3.434311
50 V 2.512042 3.478667
51 V 2.580710 3.816431
52 V 2.800990 4.431215
53 V 2.947852 4.642460
54 V 3.057439 4.603779
55 V 3.104453 3.619452
56 V 3.117131 4.277848
57 V 3.144396 3.914429
58 V 3.225947 4.078000
59 V 3.240743 3.940713
60 V 3.310990 4.731725
61 V 3.311596 4.606416
62 V 3.340292 4.880032
63 V 3.387549 4.816898
64 V 3.496205 4.389762
65 V 3.613153 4.020372
66 V 3.631184 4.802886
67 V 3.693695 4.629156
68 V 3.703665 4.664811
69 V 3.744629 4.563991
70 V 3.757772 4.333806
71 V 3.809535 4.572936
72 V 3.827174 4.859607
73 V 3.900816 4.694950
74 V 3.997234 4.513066
75 V 4.020753 4.532045
76 V 4.115676 4.939761
77 V 4.155432 5.640089
78 V 4.166447 5.772344
79 V 4.241624 4.701849
80 V 4.250607 4.813391
81 V 4.283057 4.870941
82 V 4.394118 4.793747
83 V 4.432116 4.880055
84 V 4.458158 5.706165
85 V 4.549267 5.299582
86 V 4.572993 5.273504
87 V 4.706895 7.136899
88 V 4.768131 6.644034
89 V 4.978027 6.341573
90 V 5.022634 7.028441
91 V 5.036846 5.868198
92 V 5.194859 7.337348
93 V 5.255569 6.895324
94 V 5.298417 6.175005
95 V 5.357713 6.591488
96 V 5.403653 5.941754
97 V 5.524418 6.209313
98 V 5.525908 6.572079
99 V 5.543295 6.344330
100 V 5.786333 7.602482
101 V 5.941559 6.912368
102 V 6.185717 7.317943
103 V 6.203808 7.534987
104 V 6.241137 7.372394
105 V 6.437928 7.611054
106 V 6.640211 8.983038
107 V 6.990005 9.130173
108 V 7.122157 8.623834
109 V 7.174186 9.125248
110 V 7.233127 9.560118
111 V 7.354495 9.484851
112 V 7.425608 10.212100
113 V 7.595196 9.800120
114 V 7.909420 10.722937
115 V 12.126463 30.940403
116 V 13.614689 31.340317
Total kinetic energy from orbitals= 1.149225622275D+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 Wed Mar 27 03:15:38 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H4O1\LOOS\27-Mar-2019\0
\\#p ROCCSD(T) cc-pVTZ 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,1,1.10
037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF=
-115.0889211\MP2=-115.5173219\MP3=-115.5325769\PUHF=-115.0889211\PMP2-
0=-115.5173219\MP4SDQ=-115.5363986\CCSD=-115.535903\CCSD(T)=-115.55070
83\RMSD=5.494e-09\PG=CS [SG(C1H2O1),X(H2)]\\@
SIGN SEEN IN A RESTAURANT-
WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE.
Job cpu time: 0 days 0 hours 4 minutes 59.0 seconds.
File lengths (MBytes): RWF= 395 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 03:15:38 2019.
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