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srDFT_G2/G09/Large_core/Molecules/avdz/CH3SH.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

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Entering Gaussian System, Link 0=g09
Input=CH3SH.inp
Output=CH3SH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-100865.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 100866.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 18:20:53 2019, MaxMem= 13421772800 cpu: 1.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
S 1 CS
H 2 SH 1 CSH
H 1 CHA 2 HACS 3 180. 0
X 1 1. 2 XCS 3 0. 0
H 1 CHB 5 HALF 2 90. 0
H 1 CHB 5 HALF 2 -90. 0
Variables:
CS 1.82939
SH 1.34584
CHA 1.0914
CHB 1.0907
CSH 97.10359
HACS 106.02326
XCS 129.48465
HALF 55.21416
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 32 1 1 1 1
AtmWgt= 12.0000000 31.9720718 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 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Thu Apr 4 18:20:53 2019, MaxMem= 13421772800 cpu: 1.5
(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 16 0 0.000000 0.000000 1.829390
3 1 0 1.335512 0.000000 1.995822
4 1 0 -1.048998 0.000000 -0.301256
5 1 0 0.480253 0.895780 -0.395674
6 1 0 0.480253 -0.895780 -0.395674
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 S 1.829390 0.000000
3 H 2.401437 1.345843 0.000000
4 H 1.091399 2.374879 3.310960 0.000000
5 H 1.090698 2.446217 2.693166 1.774808 0.000000
6 H 1.090698 2.446217 2.693166 1.774808 1.791560
6
6 H 0.000000
Stoichiometry CH4S
Framework group CS[SG(CH2S),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 -0.047962 1.160518 0.000000
2 16 0 -0.047962 -0.668872 0.000000
3 1 0 1.287550 -0.835304 0.000000
4 1 0 -1.096960 1.461774 0.000000
5 1 0 0.432291 1.556192 0.895780
6 1 0 0.432291 1.556192 -0.895780
---------------------------------------------------------------------
Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091
Leave Link 202 at Thu Apr 4 18:20:53 2019, MaxMem= 13421772800 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 106 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C1 Shell 2 S 7 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 -0.090635670085 2.193060453655 0.000000000000
0.4690000000D-01 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 -0.090635670085 2.193060453655 0.000000000000
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C1 Shell 6 P 1 bf 8 - 10 -0.090635670085 2.193060453655 0.000000000000
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 -0.090635670085 2.193060453655 0.000000000000
0.4041000000D-01 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 -0.090635670085 2.193060453655 0.000000000000
0.5500000000D+00 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 -0.090635670085 2.193060453655 0.000000000000
0.1510000000D+00 0.1000000000D+01
Atom S2 Shell 10 S 9 bf 24 - 24 -0.090635670085 -1.263985693276 0.000000000000
0.1108000000D+06 0.2473264502D-03
0.1661000000D+05 0.1917849609D-02
0.3781000000D+04 0.9949164926D-02
0.1071000000D+04 0.4024606574D-01
0.3498000000D+03 0.1284272288D+00
0.1263000000D+03 0.3030281224D+00
0.4926000000D+02 0.4205361301D+00
0.2016000000D+02 0.2302228118D+00
0.5720000000D+01 0.2021310901D-01
Atom S2 Shell 11 S 8 bf 25 - 25 -0.090635670085 -1.263985693276 0.000000000000
0.3781000000D+04 -0.5704258203D-04
0.1071000000D+04 -0.1860388020D-03
0.3498000000D+03 -0.3427009259D-02
0.1263000000D+03 -0.1562304640D-01
0.4926000000D+02 -0.8130386109D-01
0.2016000000D+02 -0.5831059483D-01
0.5720000000D+01 0.5046764331D+00
0.2182000000D+01 0.5994579212D+00
Atom S2 Shell 12 S 8 bf 26 - 26 -0.090635670085 -1.263985693276 0.000000000000
0.3781000000D+04 -0.7060308248D-05
0.1071000000D+04 0.2628275250D-04
0.1263000000D+03 0.1430252033D-02
0.4926000000D+02 0.4150870042D-02
0.2016000000D+02 0.1071433285D-01
0.5720000000D+01 -0.1137041117D+00
0.2182000000D+01 -0.4134807352D+00
0.4327000000D+00 0.1219112878D+01
Atom S2 Shell 13 S 1 bf 27 - 27 -0.090635670085 -1.263985693276 0.000000000000
0.1570000000D+00 0.1000000000D+01
Atom S2 Shell 14 S 1 bf 28 - 28 -0.090635670085 -1.263985693276 0.000000000000
0.5070000000D-01 0.1000000000D+01
Atom S2 Shell 15 P 6 bf 29 - 31 -0.090635670085 -1.263985693276 0.000000000000
0.3997000000D+03 0.4492098529D-02
0.9419000000D+02 0.3429423432D-01
0.2975000000D+02 0.1448173162D+00
0.1077000000D+02 0.3552755390D+00
0.4119000000D+01 0.4613191954D+00
0.1625000000D+01 0.2056299248D+00
Atom S2 Shell 16 P 6 bf 32 - 34 -0.090635670085 -1.263985693276 0.000000000000
0.9419000000D+02 0.3591120971D-03
0.2975000000D+02 -0.2649934096D-02
0.1077000000D+02 -0.2500977796D-02
0.4119000000D+01 -0.4704960514D-01
0.1625000000D+01 0.1371651777D+00
0.4726000000D+00 0.9235408885D+00
Atom S2 Shell 17 P 1 bf 35 - 37 -0.090635670085 -1.263985693276 0.000000000000
0.1407000000D+00 0.1000000000D+01
Atom S2 Shell 18 P 1 bf 38 - 40 -0.090635670085 -1.263985693276 0.000000000000
0.3990000000D-01 0.1000000000D+01
Atom S2 Shell 19 D 1 bf 41 - 45 -0.090635670085 -1.263985693276 0.000000000000
0.4790000000D+00 0.1000000000D+01
Atom S2 Shell 20 D 1 bf 46 - 50 -0.090635670085 -1.263985693276 0.000000000000
0.1520000000D+00 0.1000000000D+01
Atom H3 Shell 21 S 3 bf 51 - 51 2.433116402610 -1.578496271018 0.000000000000
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 22 S 1 bf 52 - 52 2.433116402610 -1.578496271018 0.000000000000
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 23 S 1 bf 53 - 53 2.433116402610 -1.578496271018 0.000000000000
0.2974000000D-01 0.1000000000D+01
Atom H3 Shell 24 P 1 bf 54 - 56 2.433116402610 -1.578496271018 0.000000000000
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 25 P 1 bf 57 - 59 2.433116402610 -1.578496271018 0.000000000000
0.1410000000D+00 0.1000000000D+01
Atom H4 Shell 26 S 3 bf 60 - 60 -2.072954395657 2.762352079608 0.000000000000
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 27 S 1 bf 61 - 61 -2.072954395657 2.762352079608 0.000000000000
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 28 S 1 bf 62 - 62 -2.072954395657 2.762352079608 0.000000000000
0.2974000000D-01 0.1000000000D+01
Atom H4 Shell 29 P 1 bf 63 - 65 -2.072954395657 2.762352079608 0.000000000000
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 30 P 1 bf 66 - 68 -2.072954395657 2.762352079608 0.000000000000
0.1410000000D+00 0.1000000000D+01
Atom H5 Shell 31 S 3 bf 69 - 69 0.816911367463 2.940776280946 1.692778433249
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H5 Shell 32 S 1 bf 70 - 70 0.816911367463 2.940776280946 1.692778433249
0.1220000000D+00 0.1000000000D+01
Atom H5 Shell 33 S 1 bf 71 - 71 0.816911367463 2.940776280946 1.692778433249
0.2974000000D-01 0.1000000000D+01
Atom H5 Shell 34 P 1 bf 72 - 74 0.816911367463 2.940776280946 1.692778433249
0.7270000000D+00 0.1000000000D+01
Atom H5 Shell 35 P 1 bf 75 - 77 0.816911367463 2.940776280946 1.692778433249
0.1410000000D+00 0.1000000000D+01
Atom H6 Shell 36 S 3 bf 78 - 78 0.816911367463 2.940776280946 -1.692778433249
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H6 Shell 37 S 1 bf 79 - 79 0.816911367463 2.940776280946 -1.692778433249
0.1220000000D+00 0.1000000000D+01
Atom H6 Shell 38 S 1 bf 80 - 80 0.816911367463 2.940776280946 -1.692778433249
0.2974000000D-01 0.1000000000D+01
Atom H6 Shell 39 P 1 bf 81 - 83 0.816911367463 2.940776280946 -1.692778433249
0.7270000000D+00 0.1000000000D+01
Atom H6 Shell 40 P 1 bf 84 - 86 0.816911367463 2.940776280946 -1.692778433249
0.1410000000D+00 0.1000000000D+01
There are 62 symmetry adapted cartesian basis functions of A' symmetry.
There are 28 symmetry adapted cartesian basis functions of A" symmetry.
There are 58 symmetry adapted basis functions of A' symmetry.
There are 28 symmetry adapted basis functions of A" symmetry.
86 basis functions, 168 primitive gaussians, 90 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 56.0459244567 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 Thu Apr 4 18:20:53 2019, MaxMem= 13421772800 cpu: 0.9
(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= 86 RedAO= T EigKep= 5.42D-04 NBF= 58 28
NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 58 28
Leave Link 302 at Thu Apr 4 18:20:53 2019, MaxMem= 13421772800 cpu: 4.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 18:20:53 2019, MaxMem= 13421772800 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -437.486433364715
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (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')
The electronic state of the initial guess is 1-A'.
Leave Link 401 at Thu Apr 4 18:20:54 2019, MaxMem= 13421772800 cpu: 4.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=10738605.
IVT= 45818 IEndB= 45818 NGot= 13421772800 MDV= 13414595685
LenX= 13414595685 LenY= 13414587144
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -437.629973771833
DIIS: error= 2.55D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -437.629973771833 IErMin= 1 ErrMin= 2.55D-02
ErrMax= 2.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01
IDIUse=3 WtCom= 7.45D-01 WtEn= 2.55D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.483 Goal= None Shift= 0.000
GapD= 0.483 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=6.94D-03 MaxDP=1.14D-01 OVMax= 1.26D-01
Cycle 2 Pass 1 IDiag 1:
E= -437.710564347174 Delta-E= -0.080590575342 Rises=F Damp=F
DIIS: error= 1.49D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -437.710564347174 IErMin= 2 ErrMin= 1.49D-02
ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-02 BMatP= 1.28D-01
IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01
Coeff-Com: 0.234D+00 0.766D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.199D+00 0.801D+00
Gap= 0.398 Goal= None Shift= 0.000
RMSDP=1.46D-03 MaxDP=3.38D-02 DE=-8.06D-02 OVMax= 4.49D-02
Cycle 3 Pass 1 IDiag 1:
E= -437.729134424728 Delta-E= -0.018570077554 Rises=F Damp=F
DIIS: error= 3.06D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -437.729134424728 IErMin= 3 ErrMin= 3.06D-03
ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-04 BMatP= 1.89D-02
IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02
Coeff-Com: -0.253D-01 0.130D+00 0.896D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.245D-01 0.126D+00 0.899D+00
Gap= 0.394 Goal= None Shift= 0.000
RMSDP=3.70D-04 MaxDP=7.72D-03 DE=-1.86D-02 OVMax= 1.17D-02
Cycle 4 Pass 1 IDiag 1:
E= -437.730223981720 Delta-E= -0.001089556992 Rises=F Damp=F
DIIS: error= 6.36D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -437.730223981720 IErMin= 4 ErrMin= 6.36D-04
ErrMax= 6.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 8.85D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.36D-03
Coeff-Com: -0.544D-03-0.349D-01-0.930D-01 0.113D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.541D-03-0.347D-01-0.924D-01 0.113D+01
Gap= 0.392 Goal= None Shift= 0.000
RMSDP=7.32D-05 MaxDP=1.00D-03 DE=-1.09D-03 OVMax= 2.44D-03
Cycle 5 Pass 1 IDiag 1:
E= -437.730262177149 Delta-E= -0.000038195429 Rises=F Damp=F
DIIS: error= 1.11D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -437.730262177149 IErMin= 5 ErrMin= 1.11D-04
ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 1.62D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
Coeff-Com: 0.127D-02-0.783D-02-0.523D-01-0.774D-01 0.114D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.127D-02-0.783D-02-0.523D-01-0.773D-01 0.114D+01
Gap= 0.392 Goal= None Shift= 0.000
RMSDP=2.86D-05 MaxDP=5.44D-04 DE=-3.82D-05 OVMax= 8.83D-04
Cycle 6 Pass 1 IDiag 1:
E= -437.730265399952 Delta-E= -0.000003222803 Rises=F Damp=F
DIIS: error= 2.52D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -437.730265399952 IErMin= 6 ErrMin= 2.52D-05
ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-08 BMatP= 1.01D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.778D-04 0.220D-02 0.108D-01-0.178D-01-0.226D+00 0.123D+01
Coeff: -0.778D-04 0.220D-02 0.108D-01-0.178D-01-0.226D+00 0.123D+01
Gap= 0.392 Goal= None Shift= 0.000
RMSDP=7.39D-06 MaxDP=9.66D-05 DE=-3.22D-06 OVMax= 1.99D-04
Cycle 7 Pass 1 IDiag 1:
E= -437.730265554104 Delta-E= -0.000000154152 Rises=F Damp=F
DIIS: error= 7.26D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -437.730265554104 IErMin= 7 ErrMin= 7.26D-06
ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 4.04D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.110D-03 0.449D-03 0.363D-02 0.688D-02-0.741D-01-0.372D-01
Coeff-Com: 0.110D+01
Coeff: -0.110D-03 0.449D-03 0.363D-02 0.688D-02-0.741D-01-0.372D-01
Coeff: 0.110D+01
Gap= 0.392 Goal= None Shift= 0.000
RMSDP=1.90D-06 MaxDP=2.89D-05 DE=-1.54D-07 OVMax= 5.81D-05
Cycle 8 Pass 1 IDiag 1:
E= -437.730265565752 Delta-E= -0.000000011648 Rises=F Damp=F
DIIS: error= 1.88D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -437.730265565752 IErMin= 8 ErrMin= 1.88D-06
ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 3.40D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.224D-04-0.248D-03-0.140D-02-0.860D-04 0.332D-01-0.117D+00
Coeff-Com: -0.107D+00 0.119D+01
Coeff: 0.224D-04-0.248D-03-0.140D-02-0.860D-04 0.332D-01-0.117D+00
Coeff: -0.107D+00 0.119D+01
Gap= 0.392 Goal= None Shift= 0.000
RMSDP=6.47D-07 MaxDP=8.17D-06 DE=-1.16D-08 OVMax= 2.38D-05
Cycle 9 Pass 1 IDiag 1:
E= -437.730265566879 Delta-E= -0.000000001127 Rises=F Damp=F
DIIS: error= 3.99D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -437.730265566879 IErMin= 9 ErrMin= 3.99D-07
ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 2.88D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.161D-05 0.474D-04 0.227D-03-0.724D-03-0.397D-02 0.339D-01
Coeff-Com: -0.439D-01-0.301D+00 0.132D+01
Coeff: -0.161D-05 0.474D-04 0.227D-03-0.724D-03-0.397D-02 0.339D-01
Coeff: -0.439D-01-0.301D+00 0.132D+01
Gap= 0.392 Goal= None Shift= 0.000
RMSDP=1.74D-07 MaxDP=2.27D-06 DE=-1.13D-09 OVMax= 5.85D-06
Cycle 10 Pass 1 IDiag 1:
E= -437.730265566938 Delta-E= -0.000000000059 Rises=F Damp=F
DIIS: error= 7.08D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -437.730265566938 IErMin=10 ErrMin= 7.08D-08
ErrMax= 7.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-13 BMatP= 1.57D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.975D-06 0.113D-04 0.658D-04-0.298D-04-0.140D-02 0.549D-02
Coeff-Com: 0.369D-02-0.549D-01 0.302D-01 0.102D+01
Coeff: -0.975D-06 0.113D-04 0.658D-04-0.298D-04-0.140D-02 0.549D-02
Coeff: 0.369D-02-0.549D-01 0.302D-01 0.102D+01
Gap= 0.392 Goal= None Shift= 0.000
RMSDP=2.44D-08 MaxDP=3.27D-07 DE=-5.87D-11 OVMax= 7.97D-07
Cycle 11 Pass 1 IDiag 1:
E= -437.730265566936 Delta-E= 0.000000000001 Rises=F Damp=F
DIIS: error= 2.84D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=10 EnMin= -437.730265566938 IErMin=11 ErrMin= 2.84D-08
ErrMax= 2.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-14 BMatP= 4.76D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.249D-06-0.526D-05-0.251D-04 0.588D-04 0.488D-03-0.336D-02
Coeff-Com: 0.308D-02 0.296D-01-0.102D+00-0.136D+00 0.121D+01
Coeff: 0.249D-06-0.526D-05-0.251D-04 0.588D-04 0.488D-03-0.336D-02
Coeff: 0.308D-02 0.296D-01-0.102D+00-0.136D+00 0.121D+01
Gap= 0.392 Goal= None Shift= 0.000
RMSDP=8.07D-09 MaxDP=1.09D-07 DE= 1.36D-12 OVMax= 1.93D-07
SCF Done: E(ROHF) = -437.730265567 A.U. after 11 cycles
NFock= 11 Conv=0.81D-08 -V/T= 2.0003
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 4.375977579290D+02 PE=-1.152059838926D+03 EE= 2.206858909730D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 18:20:54 2019, MaxMem= 13421772800 cpu: 16.4
(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= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 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 3.33D-04
Largest core mixing into a valence orbital is 9.98D-05
Largest valence mixing into a core orbital is 3.33D-04
Largest core mixing into a valence orbital is 9.98D-05
Range of M.O.s used for correlation: 7 86
NBasis= 86 NAE= 13 NBE= 13 NFC= 6 NFV= 0
NROrb= 80 NOA= 7 NOB= 7 NVA= 73 NVB= 73
**** Warning!!: The largest alpha MO coefficient is 0.16086998D+02
**** Warning!!: The largest beta MO coefficient is 0.16086998D+02
Singles contribution to E2= -0.3121496582D-14
Leave Link 801 at Thu Apr 4 18:20:55 2019, MaxMem= 13421772800 cpu: 5.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 13421425424
LASXX= 845490 LTotXX= 845490 LenRXX= 1733223
LTotAB= 887733 MaxLAS= 1943760 LenRXY= 0
NonZer= 2578713 LenScr= 4325376 LnRSAI= 1943760
LnScr1= 3604480 LExtra= 0 Total= 11606839
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
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= 13421425424
LASXX= 845490 LTotXX= 845490 LenRXX= 1584998
LTotAB= 739508 MaxLAS= 1943760 LenRXY= 0
NonZer= 2430488 LenScr= 4325376 LnRSAI= 1943760
LnScr1= 3604480 LExtra= 0 Total= 11458614
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
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 = 0.1437372360D-01 E2= -0.3388666165D-01
alpha-beta T2 = 0.9164011999D-01 E2= -0.2343761034D+00
beta-beta T2 = 0.1437372360D-01 E2= -0.3388666165D-01
ANorm= 0.1058483617D+01
E2 = -0.3021494267D+00 EUMP2 = -0.43803241499361D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.43773026557D+03 E(PMP2)= -0.43803241499D+03
Leave Link 804 at Thu Apr 4 18:20:55 2019, MaxMem= 13421772800 cpu: 17.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10694217.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.38792516D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 8.5164376D-02 conv= 1.00D-05.
RLE energy= -0.2952982185
E3= -0.31782353D-01 EROMP3= -0.43806419735D+03
E4(SDQ)= -0.32355134D-02 ROMP4(SDQ)= -0.43806743286D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.29513926 E(Corr)= -438.02540483
NORM(A)= 0.10555414D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.6600372D-01 conv= 1.00D-05.
RLE energy= -0.3026853238
DE(Corr)= -0.32639173 E(CORR)= -438.05665729 Delta=-3.13D-02
NORM(A)= 0.10583091D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.8429609D-01 conv= 1.00D-05.
RLE energy= -0.3213778899
DE(Corr)= -0.32828557 E(CORR)= -438.05855113 Delta=-1.89D-03
NORM(A)= 0.10667457D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.8518207D-01 conv= 1.00D-05.
RLE energy= -0.3384404042
DE(Corr)= -0.33295533 E(CORR)= -438.06322090 Delta=-4.67D-03
NORM(A)= 0.10761949D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.6164039D-02 conv= 1.00D-05.
RLE energy= -0.3375044409
DE(Corr)= -0.33758809 E(CORR)= -438.06785366 Delta=-4.63D-03
NORM(A)= 0.10757324D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.3295796D-03 conv= 1.00D-05.
RLE energy= -0.3373073693
DE(Corr)= -0.33735355 E(CORR)= -438.06761911 Delta= 2.35D-04
NORM(A)= 0.10756330D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 7.6160225D-04 conv= 1.00D-05.
RLE energy= -0.3373082851
DE(Corr)= -0.33730707 E(CORR)= -438.06757264 Delta= 4.65D-05
NORM(A)= 0.10756369D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.9865302D-04 conv= 1.00D-05.
RLE energy= -0.3373081348
DE(Corr)= -0.33730907 E(CORR)= -438.06757464 Delta=-2.00D-06
NORM(A)= 0.10756360D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 9.4668634D-05 conv= 1.00D-05.
RLE energy= -0.3373081836
DE(Corr)= -0.33730776 E(CORR)= -438.06757333 Delta= 1.31D-06
NORM(A)= 0.10756363D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.6248672D-05 conv= 1.00D-05.
RLE energy= -0.3373080221
DE(Corr)= -0.33730802 E(CORR)= -438.06757358 Delta=-2.54D-07
NORM(A)= 0.10756362D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.1178752D-05 conv= 1.00D-05.
RLE energy= -0.3373079249
DE(Corr)= -0.33730793 E(CORR)= -438.06757350 Delta= 8.37D-08
NORM(A)= 0.10756362D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.5346253D-06 conv= 1.00D-05.
RLE energy= -0.3373079106
DE(Corr)= -0.33730791 E(CORR)= -438.06757348 Delta= 1.95D-08
NORM(A)= 0.10756362D+01
CI/CC converged in 12 iterations to DelEn= 1.95D-08 Conv= 1.00D-07 ErrA1= 3.53D-06 Conv= 1.00D-05
Largest amplitude= 2.61D-02
Time for triples= 3688.46 seconds.
T4(CCSD)= -0.10825693D-01
T5(CCSD)= 0.23189776D-03
CCSD(T)= -0.43807816728D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 18:24:08 2019, MaxMem= 13421772800 cpu: 4442.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (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')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -91.95683 -11.26799 -8.95834 -6.64046 -6.63908
Alpha occ. eigenvalues -- -6.63691 -1.03650 -0.86844 -0.60675 -0.59114
Alpha occ. eigenvalues -- -0.52676 -0.45871 -0.35725
Alpha virt. eigenvalues -- 0.03498 0.04972 0.05842 0.06276 0.10284
Alpha virt. eigenvalues -- 0.11919 0.13821 0.14356 0.16100 0.16257
Alpha virt. eigenvalues -- 0.16997 0.21460 0.24789 0.26331 0.26595
Alpha virt. eigenvalues -- 0.28381 0.33141 0.34424 0.37379 0.38412
Alpha virt. eigenvalues -- 0.41913 0.43988 0.44699 0.48550 0.49354
Alpha virt. eigenvalues -- 0.51913 0.55121 0.55368 0.57216 0.58931
Alpha virt. eigenvalues -- 0.60731 0.61854 0.63625 0.64248 0.66382
Alpha virt. eigenvalues -- 0.66707 0.69239 0.76116 0.77449 0.93034
Alpha virt. eigenvalues -- 0.95889 0.97802 1.02861 1.08056 1.10376
Alpha virt. eigenvalues -- 1.16212 1.16655 1.21375 1.23164 1.26057
Alpha virt. eigenvalues -- 1.32666 1.39838 1.41846 1.42428 1.66584
Alpha virt. eigenvalues -- 1.77868 1.79794 1.87004 1.89521 1.91226
Alpha virt. eigenvalues -- 2.05421 2.06417 2.10466 2.20351 2.21183
Alpha virt. eigenvalues -- 2.22154 2.39100 2.43676 2.50768 2.54256
Alpha virt. eigenvalues -- 2.82735 2.91682 2.94175
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -91.95683 -11.26799 -8.95834 -6.64046 -6.63908
1 1 C 1S -0.00001 0.99764 -0.00015 0.00008 -0.00012
2 2S -0.00005 0.02059 -0.00030 -0.00022 0.00014
3 3S 0.00012 -0.02904 0.00112 0.00060 -0.00003
4 4S -0.00022 -0.01031 -0.00395 0.00036 -0.00010
5 5PX -0.00001 -0.00006 -0.00007 0.00003 0.00005
6 5PY 0.00002 -0.00039 0.00011 0.00014 -0.00023
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00021 0.00031 0.00324 -0.00013 -0.00051
9 6PY -0.00095 0.00300 -0.01260 0.00036 -0.00075
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.00001 0.00003 -0.00051 -0.00002 -0.00026
12 7PY -0.00004 0.00111 -0.00012 -0.00031 -0.00007
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00018 0.00015 -0.00001 -0.00009
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 0.00002 0.00031 0.00041 -0.00003 -0.00010
18 8D-2 -0.00001 0.00002 -0.00016 -0.00002 0.00001
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6 7 8 9 10
O O O O O
Eigenvalues -- -6.63691 -1.03650 -0.86844 -0.60675 -0.59114
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11 12 13 14 15
O O O V V
Eigenvalues -- -0.52676 -0.45871 -0.35725 0.03498 0.04972
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12 7PY 0.01559 -0.02312 0.00000 0.04915 -0.22123
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25 2S 0.02469 0.09498 0.00000 -0.02333 -0.03096
26 3S -0.04132 -0.15444 0.00000 0.01653 0.03427
27 4S -0.06980 -0.33901 0.00000 0.24736 0.30522
28 5S -0.04195 -0.07161 0.00000 0.44263 1.71927
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69 5 H 1S -0.02179 -0.11210 -0.11567 0.00654 -0.00013
70 2S -0.07515 -0.07371 -0.16666 -0.71355 0.03022
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74 4PZ 0.00065 0.00808 0.00207 -0.00008 -0.00007
75 5PX 0.01589 0.00525 0.01117 0.04345 -0.05089
76 5PY -0.00097 0.01611 0.01332 0.08717 0.03939
77 5PZ 0.01022 0.01080 0.02711 0.12766 0.00553
78 6 H 1S -0.02179 -0.11210 0.11567 0.00654 -0.00013
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16 17 18 19 20
V V V V V
Eigenvalues -- 0.05842 0.06276 0.10284 0.11919 0.13821
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26 3S 0.00000 -0.06179 0.03624 0.00084 0.00097
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71 3S 4.40950 -2.36795 -2.57573 0.05392 -2.16872
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21 22 23 24 25
V V V V V
Eigenvalues -- 0.14356 0.16100 0.16257 0.16997 0.21460
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70 2S -0.76989 2.95591 -0.69451 -2.20647 1.01457
71 3S -0.76049 4.82882 0.29273 -1.57141 1.01683
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26 27 28 29 30
V V V V V
Eigenvalues -- 0.24789 0.26331 0.26595 0.28381 0.33141
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25 2S 0.04421 0.00000 -0.01650 -0.01819 0.00000
26 3S -0.16562 0.00000 -0.02718 0.03826 0.00000
27 4S -0.00491 0.00000 0.37428 0.29744 0.00000
28 5S 8.07676 0.00000 5.82872 4.70099 0.00000
29 6PX -0.07207 0.00000 -0.03134 -0.00995 0.00000
30 6PY 0.09230 0.00000 -0.05561 -0.07001 0.00000
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50 11D-2 0.02967 0.00000 0.06919 -0.09928 0.00000
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69 5 H 1S -0.03713 -0.07320 0.03514 -0.06355 0.09036
70 2S -0.70342 -0.97023 0.83574 0.42746 1.15776
71 3S -1.28122 2.24499 -1.48726 0.66823 0.47104
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73 4PY -0.01530 0.00353 -0.00133 0.00615 0.00219
74 4PZ 0.00736 -0.00151 0.00234 -0.00988 0.00054
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77 5PZ 0.20361 -0.00650 0.20505 -0.39171 -0.04361
78 6 H 1S -0.03713 0.07320 0.03514 -0.06355 -0.09036
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31 32 33 34 35
V V V V V
Eigenvalues -- 0.34424 0.37379 0.38412 0.41913 0.43988
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6 5PY 0.06027 0.00000 -0.04062 0.00187 0.13538
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9 6PY 0.12316 0.00000 -0.54485 0.17432 2.23167
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12 7PY -0.13312 0.00000 -2.26260 0.05322 0.18391
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26 3S 0.02468 0.00000 0.00094 0.04293 -0.09356
27 4S 0.01845 0.00000 0.47175 -0.46397 0.63821
28 5S 2.26725 0.00000 -3.60101 0.46326 -4.47353
29 6PX -0.04759 0.00000 0.01349 0.01764 0.00160
30 6PY -0.04469 0.00000 -0.00086 -0.03899 0.04816
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V V V V V
Eigenvalues -- 0.44699 0.48550 0.49354 0.51913 0.55121
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27 4S 0.00000 0.34994 0.00000 -1.87710 3.28001
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V V V V V
Eigenvalues -- 0.55368 0.57216 0.58931 0.60731 0.61854
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V V V V V
Eigenvalues -- 0.63625 0.64248 0.66382 0.66707 0.69239
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71 3S -0.66366 1.25904 -0.15198 0.57090 -0.43861
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V V V V V
Eigenvalues -- 0.76116 0.77449 0.93034 0.95889 0.97802
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85 5PY -0.99941 -0.31074 0.30190 0.65871 -0.44796
86 5PZ -0.99097 -2.07988 0.15025 -2.02790 1.52717
56 57 58 59 60
V V V V V
Eigenvalues -- 1.02861 1.08056 1.10376 1.16212 1.16655
1 1 C 1S 0.00000 0.01362 0.02912 -0.01318 0.00000
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3 3S 0.00000 0.09761 3.16818 -0.70114 0.00000
4 4S 0.00000 2.74274 7.61295 -0.53490 0.00000
5 5PX 0.00000 -0.69208 0.33953 -0.13823 0.00000
6 5PY 0.00000 -0.26928 -0.32968 0.12576 0.00000
7 5PZ -0.79010 0.00000 0.00000 0.00000 0.32564
8 6PX 0.00000 4.54625 -2.28260 1.00359 0.00000
9 6PY 0.00000 -0.15567 1.14765 1.74481 0.00000
10 6PZ 3.31817 0.00000 0.00000 0.00000 -3.07856
11 7PX 0.00000 1.55482 -0.85824 0.38056 0.00000
12 7PY 0.00000 -0.02968 -1.15106 -0.22814 0.00000
13 7PZ 1.12189 0.00000 0.00000 0.00000 -1.31235
14 8D 0 0.00000 0.20594 0.03957 0.14112 0.00000
15 8D+1 0.27735 0.00000 0.00000 0.00000 0.02024
16 8D-1 0.25956 0.00000 0.00000 0.00000 0.10767
17 8D+2 0.00000 -0.08135 0.21489 0.24822 0.00000
18 8D-2 0.00000 0.15269 -0.03069 -0.00226 0.00000
19 9D 0 0.00000 -1.19169 0.10620 -0.24777 0.00000
20 9D+1 -1.32702 0.00000 0.00000 0.00000 0.09576
21 9D-1 -0.97579 0.00000 0.00000 0.00000 -0.87356
22 9D+2 0.00000 -0.17372 -0.47782 0.05209 0.00000
23 9D-2 0.00000 0.10098 -0.15684 -0.04151 0.00000
24 2 S 1S 0.00000 0.00539 0.00187 -0.02490 0.00000
25 2S 0.00000 0.00593 0.02405 -0.12036 0.00000
26 3S 0.00000 0.08843 0.05888 -0.53716 0.00000
27 4S 0.00000 0.89578 -1.60625 -0.21774 0.00000
28 5S 0.00000 -0.43433 -4.78054 0.39205 0.00000
29 6PX 0.00000 0.09490 -0.06814 -0.07975 0.00000
30 6PY 0.00000 -0.06420 -0.05970 0.14169 0.00000
31 6PZ -0.02487 0.00000 0.00000 0.00000 -0.01452
32 7PX 0.00000 -0.43144 0.31677 0.47184 0.00000
33 7PY 0.00000 0.32997 0.23319 -0.83322 0.00000
34 7PZ 0.14152 0.00000 0.00000 0.00000 0.07851
35 8PX 0.00000 1.89105 -1.76951 -2.87325 0.00000
36 8PY 0.00000 -1.65381 -0.10531 3.69138 0.00000
37 8PZ -1.13690 0.00000 0.00000 0.00000 -0.40477
38 9PX 0.00000 -0.20073 0.16953 -0.41975 0.00000
39 9PY 0.00000 -0.18499 -1.14691 0.47760 0.00000
40 9PZ -0.23150 0.00000 0.00000 0.00000 0.35336
41 10D 0 0.00000 -0.13271 0.19689 0.23759 0.00000
42 10D+1 0.17120 0.00000 0.00000 0.00000 0.88052
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44 10D+2 0.00000 0.14566 -0.03432 0.74136 0.00000
45 10D-2 0.00000 0.21387 -0.08950 0.23202 0.00000
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47 11D+1 0.18618 0.00000 0.00000 0.00000 -0.94261
48 11D-1 -0.62124 0.00000 0.00000 0.00000 0.55413
49 11D+2 0.00000 0.51921 -0.28750 -2.50564 0.00000
50 11D-2 0.00000 -0.10208 0.05629 -0.29252 0.00000
51 3 H 1S 0.00000 0.25603 -0.18550 0.32835 0.00000
52 2S 0.00000 -3.56251 3.10336 3.77129 0.00000
53 3S 0.00000 -0.13265 -0.21754 0.00874 0.00000
54 4PX 0.00000 0.07183 -0.05137 -0.06215 0.00000
55 4PY 0.00000 0.06662 -0.03251 0.10230 0.00000
56 4PZ 0.05066 0.00000 0.00000 0.00000 0.18944
57 5PX 0.00000 1.20324 -1.13548 -1.02304 0.00000
58 5PY 0.00000 -0.72415 0.42084 -0.06634 0.00000
59 5PZ 0.04517 0.00000 0.00000 0.00000 0.31528
60 4 H 1S 0.00000 0.04195 0.71166 0.13941 0.00000
61 2S 0.00000 5.22494 -5.44481 -0.87913 0.00000
62 3S 0.00000 0.98822 -1.07218 0.14028 0.00000
63 4PX 0.00000 0.15590 -0.29650 0.02041 0.00000
64 4PY 0.00000 -0.08314 0.03163 -0.09312 0.00000
65 4PZ -0.07459 0.00000 0.00000 0.00000 0.01100
66 5PX 0.00000 1.72177 -1.06600 -0.54346 0.00000
67 5PY 0.00000 -1.13470 0.20109 0.62767 0.00000
68 5PZ -1.31380 0.00000 0.00000 0.00000 0.39683
69 5 H 1S 0.33962 0.39828 0.61312 0.02391 0.09760
70 2S -1.25656 -2.76168 -1.35309 -1.04344 3.53655
71 3S -0.60592 -0.82407 0.08399 -0.03342 0.93544
72 4PX 0.14735 0.05786 0.08730 0.01528 -0.02831
73 4PY 0.12543 0.06790 0.00272 -0.04998 -0.04103
74 4PZ 0.20314 0.19784 0.11307 0.01105 -0.02626
75 5PX 0.54640 -0.54332 0.27820 -0.08546 -0.71637
76 5PY 0.44060 -0.25487 -0.19097 0.40213 -0.05722
77 5PZ -0.35090 0.90821 -0.26441 0.51073 -0.66208
78 6 H 1S -0.33962 0.39828 0.61312 0.02391 -0.09760
79 2S 1.25656 -2.76168 -1.35309 -1.04344 -3.53655
80 3S 0.60592 -0.82407 0.08399 -0.03342 -0.93544
81 4PX -0.14735 0.05786 0.08730 0.01528 0.02831
82 4PY -0.12543 0.06790 0.00272 -0.04998 0.04103
83 4PZ 0.20314 -0.19784 -0.11307 -0.01105 -0.02626
84 5PX -0.54640 -0.54332 0.27820 -0.08546 0.71637
85 5PY -0.44060 -0.25487 -0.19097 0.40213 0.05722
86 5PZ -0.35090 -0.90821 0.26441 -0.51073 -0.66208
61 62 63 64 65
V V V V V
Eigenvalues -- 1.21375 1.23164 1.26057 1.32666 1.39838
1 1 C 1S 0.00000 0.02266 0.00987 0.00256 0.03489
2 2S 0.00000 -0.14346 0.03553 0.10312 -0.42965
3 3S 0.00000 2.04998 0.58443 1.83452 0.21140
4 4S 0.00000 2.17961 2.46207 0.35004 1.55478
5 5PX 0.00000 0.04973 0.01455 -0.06266 -0.34920
6 5PY 0.00000 -0.11220 -0.37951 -0.62384 0.71016
7 5PZ -0.16358 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 -0.25986 -0.70193 0.47139 3.52372
9 6PY 0.00000 3.48855 5.81311 7.21168 -1.55815
10 6PZ 1.81467 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.09183 -0.07664 0.35882 1.11959
12 7PY 0.00000 0.07896 0.12607 1.08871 -0.96606
13 7PZ 0.75437 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 -0.07936 0.11974 -0.07470 -0.03279
15 8D+1 -0.11805 0.00000 0.00000 0.00000 0.00000
16 8D-1 -0.19678 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 -0.04009 -0.09186 -0.08542 0.19646
18 8D-2 0.00000 -0.10338 0.25311 -0.05860 0.00006
19 9D 0 0.00000 0.42459 -0.03188 1.03350 0.49077
20 9D+1 0.32059 0.00000 0.00000 0.00000 0.00000
21 9D-1 1.31648 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.87133 1.63266 1.79050 -0.66974
23 9D-2 0.00000 -0.13581 -1.25494 -0.06314 0.01103
24 2 S 1S 0.00000 -0.01326 0.00908 -0.03626 -0.03515
25 2S 0.00000 -0.02573 0.04171 -0.24766 -0.16854
26 3S 0.00000 -0.22517 0.19634 -0.87422 -0.75793
27 4S 0.00000 -0.14797 -0.68449 4.12633 0.96790
28 5S 0.00000 -3.08641 -1.64863 2.60575 -0.45193
29 6PX 0.00000 -0.12011 -0.04904 -0.03488 0.01897
30 6PY 0.00000 0.02042 0.07104 0.03145 0.07039
31 6PZ -0.02443 0.00000 0.00000 0.00000 0.00000
32 7PX 0.00000 0.68115 0.33957 0.28302 -0.06072
33 7PY 0.00000 -0.11253 -0.41385 -0.15298 -0.48795
34 7PZ 0.15086 0.00000 0.00000 0.00000 0.00000
35 8PX 0.00000 -4.18527 -4.61894 -2.30961 0.40609
36 8PY 0.00000 2.80384 5.68174 5.50221 0.56539
37 8PZ -0.13766 0.00000 0.00000 0.00000 0.00000
38 9PX 0.00000 -0.69695 -0.25349 0.09626 0.58904
39 9PY 0.00000 -0.66532 -0.12107 0.47602 -0.52294
40 9PZ -0.39363 0.00000 0.00000 0.00000 0.00000
41 10D 0 0.00000 -0.91990 -0.26888 0.64195 -0.11013
42 10D+1 0.78220 0.00000 0.00000 0.00000 0.00000
43 10D-1 0.81778 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 -0.16771 0.08725 -0.43211 -0.61592
45 10D-2 0.00000 0.54105 -0.91140 0.25459 -0.40667
46 11D 0 0.00000 0.83200 0.45693 -1.01969 -0.17548
47 11D+1 -0.97540 0.00000 0.00000 0.00000 0.00000
48 11D-1 -0.62835 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 -1.58785 -2.71756 -1.71765 0.23339
50 11D-2 0.00000 -0.76563 1.63253 -0.44491 0.37611
51 3 H 1S 0.00000 0.22969 0.52729 0.84443 0.41719
52 2S 0.00000 6.13019 7.37264 2.03595 -1.88558
53 3S 0.00000 0.44512 0.13843 0.13337 -0.87909
54 4PX 0.00000 -0.08227 -0.12990 0.08791 0.11081
55 4PY 0.00000 0.07137 -0.06347 -0.02321 -0.05085
56 4PZ 0.11757 0.00000 0.00000 0.00000 0.00000
57 5PX 0.00000 -1.73030 -2.64121 -1.21434 0.36371
58 5PY 0.00000 0.53921 -0.77565 0.19886 -0.50005
59 5PZ 0.33857 0.00000 0.00000 0.00000 0.00000
60 4 H 1S 0.00000 0.09302 -0.52850 -0.00163 0.58717
61 2S 0.00000 -3.55261 -3.32680 -4.14025 4.39558
62 3S 0.00000 -0.39869 -0.24735 0.18204 1.30032
63 4PX 0.00000 -0.07332 0.06932 0.01005 0.02012
64 4PY 0.00000 0.02711 0.00746 0.05113 0.02775
65 4PZ 0.04055 0.00000 0.00000 0.00000 0.00000
66 5PX 0.00000 -1.16441 -0.78437 -1.38860 1.06410
67 5PY 0.00000 0.41424 -1.01268 0.28662 -0.23808
68 5PZ -0.47044 0.00000 0.00000 0.00000 0.00000
69 5 H 1S -0.37608 -0.03614 0.09633 -0.32561 0.09422
70 2S -1.49570 -1.28089 -2.31336 -3.01627 -2.54466
71 3S -0.35535 0.00928 -0.19954 -0.57300 -0.33602
72 4PX -0.04466 0.00430 0.02067 0.02347 0.09555
73 4PY 0.03437 0.06011 0.00194 0.06423 -0.00883
74 4PZ -0.01606 0.01133 0.05825 -0.00717 0.03684
75 5PX 0.28957 0.11521 0.21181 0.03933 0.05330
76 5PY -0.64964 -0.05236 0.47888 0.08667 0.87973
77 5PZ 0.18982 0.34312 0.59733 0.73241 0.42425
78 6 H 1S 0.37608 -0.03614 0.09633 -0.32561 0.09422
79 2S 1.49570 -1.28089 -2.31336 -3.01627 -2.54466
80 3S 0.35535 0.00928 -0.19954 -0.57300 -0.33602
81 4PX 0.04466 0.00430 0.02067 0.02347 0.09555
82 4PY -0.03437 0.06011 0.00194 0.06423 -0.00883
83 4PZ -0.01606 -0.01133 -0.05825 0.00717 -0.03684
84 5PX -0.28957 0.11521 0.21181 0.03933 0.05330
85 5PY 0.64964 -0.05236 0.47888 0.08667 0.87973
86 5PZ 0.18982 -0.34312 -0.59733 -0.73241 -0.42425
66 67 68 69 70
V V V V V
Eigenvalues -- 1.41846 1.42428 1.66584 1.77868 1.79794
1 1 C 1S 0.00000 -0.01664 -0.03817 0.00000 -0.00523
2 2S 0.00000 0.07408 -0.63913 0.00000 -0.09815
3 3S 0.00000 1.26510 4.24676 0.00000 0.43916
4 4S 0.00000 0.82475 2.26088 0.00000 0.42856
5 5PX 0.00000 -0.34734 0.04381 0.00000 -0.06120
6 5PY 0.00000 -0.41255 -0.12445 0.00000 0.02207
7 5PZ 0.49225 0.00000 0.00000 -0.04197 0.00000
8 6PX 0.00000 5.79735 -1.44124 0.00000 2.17531
9 6PY 0.00000 2.23804 3.43440 0.00000 0.48077
10 6PZ -7.09705 0.00000 0.00000 1.80364 0.00000
11 7PX 0.00000 0.75874 -0.00423 0.00000 0.49886
12 7PY 0.00000 0.04961 0.61604 0.00000 0.02555
13 7PZ -1.51878 0.00000 0.00000 0.49114 0.00000
14 8D 0 0.00000 -0.38950 0.11866 0.00000 0.49475
15 8D+1 0.39436 0.00000 0.00000 0.56792 0.00000
16 8D-1 0.17149 0.00000 0.00000 -0.79959 0.00000
17 8D+2 0.00000 0.15484 -0.10533 0.00000 -0.18911
18 8D-2 0.00000 -0.22087 -0.08096 0.00000 -0.84851
19 9D 0 0.00000 2.36808 -0.05501 0.00000 -1.63864
20 9D+1 -2.23721 0.00000 0.00000 -1.79454 0.00000
21 9D-1 -1.12976 0.00000 0.00000 2.82367 0.00000
22 9D+2 0.00000 -0.82831 1.42507 0.00000 0.57744
23 9D-2 0.00000 1.00528 0.56022 0.00000 2.96643
24 2 S 1S 0.00000 0.00152 -0.13474 0.00000 0.02446
25 2S 0.00000 -0.00950 -0.87772 0.00000 0.16119
26 3S 0.00000 0.00965 -3.23920 0.00000 0.59079
27 4S 0.00000 0.36933 12.22940 0.00000 -3.15605
28 5S 0.00000 -0.73781 3.09539 0.00000 -1.09673
29 6PX 0.00000 0.01463 0.05622 0.00000 -0.01219
30 6PY 0.00000 -0.04022 0.03214 0.00000 0.01671
31 6PZ -0.03109 0.00000 0.00000 0.01879 0.00000
32 7PX 0.00000 -0.07095 -0.45815 0.00000 0.09995
33 7PY 0.00000 0.24692 -0.15535 0.00000 -0.14067
34 7PZ 0.13066 0.00000 0.00000 -0.09544 0.00000
35 8PX 0.00000 -0.44872 6.08142 0.00000 -0.80196
36 8PY 0.00000 0.48368 2.02163 0.00000 0.70587
37 8PZ -0.12367 0.00000 0.00000 1.32034 0.00000
38 9PX 0.00000 -0.10447 0.31112 0.00000 -0.38179
39 9PY 0.00000 -0.34728 0.27619 0.00000 0.00635
40 9PZ 0.13301 0.00000 0.00000 -0.09526 0.00000
41 10D 0 0.00000 -0.15906 -0.09303 0.00000 0.00160
42 10D+1 0.07772 0.00000 0.00000 0.03169 0.00000
43 10D-1 0.62536 0.00000 0.00000 -0.10565 0.00000
44 10D+2 0.00000 0.39507 0.22486 0.00000 0.01080
45 10D-2 0.00000 -0.35286 -0.19869 0.00000 -0.07878
46 11D 0 0.00000 -0.08009 -1.18812 0.00000 0.36720
47 11D+1 0.16504 0.00000 0.00000 0.18506 0.00000
48 11D-1 -0.49502 0.00000 0.00000 0.81029 0.00000
49 11D+2 0.00000 -0.37541 0.63586 0.00000 -0.75710
50 11D-2 0.00000 0.13568 0.40834 0.00000 1.03891
51 3 H 1S 0.00000 -0.43202 -0.92880 0.00000 0.07587
52 2S 0.00000 1.85319 -8.91575 0.00000 3.84602
53 3S 0.00000 -0.19565 -0.23072 0.00000 0.32281
54 4PX 0.00000 -0.08392 0.10940 0.00000 0.00616
55 4PY 0.00000 -0.16537 0.09256 0.00000 -0.19078
56 4PZ -0.00141 0.00000 0.00000 0.00165 0.00000
57 5PX 0.00000 -0.45026 3.41060 0.00000 -1.52318
58 5PY 0.00000 0.67296 -0.99021 0.00000 0.20119
59 5PZ -0.12039 0.00000 0.00000 -0.03711 0.00000
60 4 H 1S 0.00000 0.77885 -0.40871 0.00000 0.00934
61 2S 0.00000 8.19451 -4.06122 0.00000 3.11921
62 3S 0.00000 0.29207 -0.23714 0.00000 0.32263
63 4PX 0.00000 0.03772 -0.03377 0.00000 0.10184
64 4PY 0.00000 0.12424 0.12166 0.00000 0.35596
65 4PZ -0.16785 0.00000 0.00000 -0.24746 0.00000
66 5PX 0.00000 1.95734 -0.77054 0.00000 1.40289
67 5PY 0.00000 -0.93005 0.57396 0.00000 0.70249
68 5PZ -0.13299 0.00000 0.00000 -1.31291 0.00000
69 5 H 1S 0.79931 -0.53344 -0.03079 -0.07963 0.01245
70 2S 9.07906 -5.50490 -2.43025 -2.38061 -2.03523
71 3S 0.98632 -0.12386 -0.54598 -0.35120 -0.25836
72 4PX 0.03929 0.09584 -0.07410 0.21127 -0.14716
73 4PY 0.08391 -0.01044 0.13206 -0.32417 -0.19503
74 4PZ -0.09933 -0.04557 0.04386 0.03367 0.17182
75 5PX -0.88908 0.91317 0.20310 1.13679 -0.63129
76 5PY -1.21883 0.57863 0.05027 -0.60629 -0.28076
77 5PZ -1.94122 1.01262 0.64786 0.58761 1.42026
78 6 H 1S -0.79931 -0.53344 -0.03079 0.07963 0.01245
79 2S -9.07906 -5.50490 -2.43025 2.38061 -2.03523
80 3S -0.98632 -0.12386 -0.54598 0.35120 -0.25836
81 4PX -0.03929 0.09584 -0.07410 -0.21127 -0.14716
82 4PY -0.08391 -0.01044 0.13206 0.32417 -0.19503
83 4PZ -0.09933 0.04557 -0.04386 0.03367 -0.17182
84 5PX 0.88908 0.91317 0.20310 -1.13679 -0.63129
85 5PY 1.21883 0.57863 0.05027 0.60629 -0.28076
86 5PZ -1.94122 -1.01262 -0.64786 0.58761 -1.42026
71 72 73 74 75
V V V V V
Eigenvalues -- 1.87004 1.89521 1.91226 2.05421 2.06417
1 1 C 1S 0.00000 0.00000 -0.07721 0.00000 -0.23206
2 2S 0.00000 0.00000 -0.95362 0.00000 -2.54316
3 3S 0.00000 0.00000 5.36806 0.00000 16.08700
4 4S 0.00000 0.00000 1.33390 0.00000 5.46583
5 5PX 0.00000 0.00000 0.01906 0.00000 0.05948
6 5PY 0.00000 0.00000 0.13078 0.00000 -0.08291
7 5PZ -0.00538 0.03060 0.00000 0.05282 0.00000
8 6PX 0.00000 0.00000 -0.08760 0.00000 -1.49070
9 6PY 0.00000 0.00000 0.27337 0.00000 2.29046
10 6PZ 0.03738 -0.86558 0.00000 -3.77609 0.00000
11 7PX 0.00000 0.00000 -0.54015 0.00000 -0.12557
12 7PY 0.00000 0.00000 0.09174 0.00000 -0.05349
13 7PZ -0.02147 -0.21207 0.00000 -0.07210 0.00000
14 8D 0 0.00000 0.00000 -0.07798 0.00000 0.19266
15 8D+1 -0.01855 -0.08200 0.00000 0.02619 0.00000
16 8D-1 0.02440 0.02585 0.00000 0.36215 0.00000
17 8D+2 0.00000 0.00000 -0.06701 0.00000 0.40666
18 8D-2 0.00000 0.00000 -0.09981 0.00000 0.20172
19 9D 0 0.00000 0.00000 0.19522 0.00000 0.13958
20 9D+1 0.11132 -0.05985 0.00000 -0.66720 0.00000
21 9D-1 -0.09430 -0.16594 0.00000 -0.61596 0.00000
22 9D+2 0.00000 0.00000 0.11371 0.00000 0.24361
23 9D-2 0.00000 0.00000 -0.19229 0.00000 -0.18800
24 2 S 1S 0.00000 0.00000 0.00375 0.00000 0.02075
25 2S 0.00000 0.00000 0.07982 0.00000 0.11025
26 3S 0.00000 0.00000 0.16903 0.00000 0.46057
27 4S 0.00000 0.00000 -1.27130 0.00000 -1.10159
28 5S 0.00000 0.00000 0.09666 0.00000 -1.58340
29 6PX 0.00000 0.00000 0.00947 0.00000 -0.02135
30 6PY 0.00000 0.00000 0.02415 0.00000 -0.03764
31 6PZ -0.00151 0.02873 0.00000 -0.02181 0.00000
32 7PX 0.00000 0.00000 -0.02093 0.00000 0.09027
33 7PY 0.00000 0.00000 -0.19152 0.00000 0.19840
34 7PZ 0.01684 -0.08565 0.00000 0.06216 0.00000
35 8PX 0.00000 0.00000 -0.70979 0.00000 -0.32794
36 8PY 0.00000 0.00000 0.19819 0.00000 -0.90988
37 8PZ -0.13897 0.10138 0.00000 0.10148 0.00000
38 9PX 0.00000 0.00000 0.05520 0.00000 0.02972
39 9PY 0.00000 0.00000 0.01366 0.00000 -0.41815
40 9PZ -0.00393 0.21567 0.00000 0.04166 0.00000
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42 10D+1 -0.01026 -0.49424 0.00000 0.04164 0.00000
43 10D-1 0.00654 0.10818 0.00000 0.25737 0.00000
44 10D+2 0.00000 0.00000 0.20765 0.00000 -0.06552
45 10D-2 0.00000 0.00000 0.26129 0.00000 0.13607
46 11D 0 0.00000 0.00000 0.00969 0.00000 0.20274
47 11D+1 -0.09417 0.32764 0.00000 -0.00280 0.00000
48 11D-1 -0.04731 -0.16795 0.00000 0.03178 0.00000
49 11D+2 0.00000 0.00000 -0.39091 0.00000 0.42154
50 11D-2 0.00000 0.00000 -0.10085 0.00000 -0.20637
51 3 H 1S 0.00000 0.00000 0.11778 0.00000 -0.05075
52 2S 0.00000 0.00000 1.07707 0.00000 0.52866
53 3S 0.00000 0.00000 0.07098 0.00000 0.07090
54 4PX 0.00000 0.00000 -0.15609 0.00000 0.07712
55 4PY 0.00000 0.00000 -0.95302 0.00000 0.07349
56 4PZ 0.09928 1.15911 0.00000 -0.04037 0.00000
57 5PX 0.00000 0.00000 -0.35546 0.00000 -0.31177
58 5PY 0.00000 0.00000 0.62757 0.00000 0.27706
59 5PZ 0.06579 -0.82455 0.00000 -0.01191 0.00000
60 4 H 1S 0.00000 0.00000 -0.22641 0.00000 -0.89132
61 2S 0.00000 0.00000 -1.58961 0.00000 -7.02903
62 3S 0.00000 0.00000 -0.74852 0.00000 -0.53632
63 4PX 0.00000 0.00000 -0.17697 0.00000 0.06854
64 4PY 0.00000 0.00000 -0.39291 0.00000 0.14711
65 4PZ 0.66532 -0.08404 0.00000 0.61367 0.00000
66 5PX 0.00000 0.00000 -0.33893 0.00000 -2.43475
67 5PY 0.00000 0.00000 0.41023 0.00000 0.41756
68 5PZ -0.52929 0.07980 0.00000 -0.36265 0.00000
69 5 H 1S -0.02672 0.02507 -0.10831 0.43815 -0.72600
70 2S 0.02956 1.45542 -1.99724 4.75022 -4.16331
71 3S 0.02612 0.12620 0.08367 -0.16922 -0.51411
72 4PX 0.57346 -0.02958 -0.12234 -0.07252 0.22755
73 4PY 0.05135 -0.03685 0.20403 -0.61139 -0.23916
74 4PZ -0.33689 0.03289 0.02798 0.39173 0.03660
75 5PX -0.54910 -0.15237 0.50915 -0.62550 0.59670
76 5PY -0.01531 -0.20709 0.46103 -0.12038 0.55952
77 5PZ 0.27909 -0.49533 0.48270 -1.47114 1.15954
78 6 H 1S 0.02672 -0.02507 -0.10831 -0.43815 -0.72600
79 2S -0.02956 -1.45542 -1.99724 -4.75022 -4.16331
80 3S -0.02612 -0.12620 0.08367 0.16922 -0.51411
81 4PX -0.57346 0.02958 -0.12234 0.07252 0.22755
82 4PY -0.05135 0.03685 0.20403 0.61139 -0.23916
83 4PZ -0.33689 0.03289 -0.02798 0.39173 -0.03660
84 5PX 0.54910 0.15237 0.50915 0.62550 0.59670
85 5PY 0.01531 0.20709 0.46103 0.12038 0.55952
86 5PZ 0.27909 -0.49533 -0.48270 -1.47114 -1.15954
76 77 78 79 80
V V V V V
Eigenvalues -- 2.10466 2.20351 2.21183 2.22154 2.39100
1 1 C 1S -0.05615 -0.08817 0.00000 0.13214 0.04235
2 2S -0.59614 -0.75363 0.00000 1.04740 0.34697
3 3S 3.95507 4.19939 0.00000 -5.41243 -0.32127
4 4S 1.95523 1.57087 0.00000 -2.42663 -0.05831
5 5PX -0.01122 -0.54458 0.00000 -0.32416 0.21167
6 5PY -0.10497 0.14359 0.00000 -0.32564 -0.00035
7 5PZ 0.00000 0.00000 0.67788 0.00000 0.00000
8 6PX 3.56636 5.78266 0.00000 2.60608 -0.20555
9 6PY 1.32310 -2.96961 0.00000 5.93243 4.18201
10 6PZ 0.00000 0.00000 -6.22947 0.00000 0.00000
11 7PX 0.18874 0.55627 0.00000 0.26510 -0.11593
12 7PY -0.19117 -0.50928 0.00000 0.73252 0.18997
13 7PZ 0.00000 0.00000 -0.82135 0.00000 0.00000
14 8D 0 0.00085 0.15632 0.00000 0.74976 -0.12722
15 8D+1 0.00000 0.00000 -0.56461 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.55882 0.00000 0.00000
17 8D+2 0.31117 -0.70028 0.00000 0.69281 -0.05355
18 8D-2 -0.25366 0.41499 0.00000 0.27555 -0.02581
19 9D 0 0.72351 0.54153 0.00000 0.67932 0.56765
20 9D+1 0.00000 0.00000 -0.66421 0.00000 0.00000
21 9D-1 0.00000 0.00000 -0.57171 0.00000 0.00000
22 9D+2 -0.45640 -1.09715 0.00000 0.74912 1.12751
23 9D-2 0.39969 0.41843 0.00000 0.10698 0.28998
24 2 S 1S 0.01985 0.02209 0.00000 -0.04407 -0.05381
25 2S 0.07737 0.32327 0.00000 -0.51490 -0.25534
26 3S 0.40474 0.78862 0.00000 -1.39375 -1.17793
27 4S -0.73187 -3.90501 0.00000 6.44998 4.04864
28 5S -1.40261 -1.44015 0.00000 2.50356 1.36720
29 6PX -0.00905 0.03847 0.00000 0.00202 0.13531
30 6PY -0.02891 0.05075 0.00000 -0.11465 -0.04768
31 6PZ 0.00000 0.00000 0.00346 0.00000 0.00000
32 7PX 0.11570 -0.19089 0.00000 -0.02826 -0.66995
33 7PY 0.17130 -0.16730 0.00000 0.42752 0.19576
34 7PZ 0.00000 0.00000 -0.00333 0.00000 0.00000
35 8PX -0.89214 -0.12959 0.00000 0.02039 -0.06997
36 8PY -0.12373 -3.02045 0.00000 4.76905 3.27788
37 8PZ 0.00000 0.00000 0.14317 0.00000 0.00000
38 9PX -0.13469 0.11182 0.00000 0.01869 0.05064
39 9PY -0.30789 -0.37598 0.00000 0.31402 0.06291
40 9PZ 0.00000 0.00000 0.07720 0.00000 0.00000
41 10D 0 -0.13133 0.24553 0.00000 -0.37170 0.24574
42 10D+1 0.00000 0.00000 0.04003 0.00000 0.00000
43 10D-1 0.00000 0.00000 -0.03507 0.00000 0.00000
44 10D+2 -0.09704 0.15015 0.00000 -0.50365 -0.75292
45 10D-2 -0.35884 0.05679 0.00000 0.06952 0.17152
46 11D 0 0.28709 0.37864 0.00000 -0.61024 -0.51887
47 11D+1 0.00000 0.00000 0.02907 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.07400 0.00000 0.00000
49 11D+2 -0.03264 0.80744 0.00000 -1.24334 -0.69332
50 11D-2 -0.03156 -0.37027 0.00000 0.13225 0.04576
51 3 H 1S 0.15067 0.15172 0.00000 -0.04874 0.44159
52 2S 1.04022 -0.13204 0.00000 0.09507 0.46734
53 3S -0.04258 -0.26375 0.00000 -0.07091 -0.35946
54 4PX 0.17942 -0.27786 0.00000 -0.06679 -1.15070
55 4PY 0.50664 0.16516 0.00000 -0.38133 0.08451
56 4PZ 0.00000 0.00000 -0.02372 0.00000 0.00000
57 5PX -0.34882 0.09456 0.00000 0.02574 0.09653
58 5PY -0.23885 0.24506 0.00000 0.03369 0.02437
59 5PZ 0.00000 0.00000 -0.09441 0.00000 0.00000
60 4 H 1S 0.27958 1.03968 0.00000 0.33890 -0.03533
61 2S 3.87548 7.46248 0.00000 3.34957 -1.74116
62 3S -0.23554 0.50118 0.00000 0.34070 -0.29664
63 4PX -0.19645 -0.52725 0.00000 -0.08182 0.07086
64 4PY -0.60497 0.23884 0.00000 0.08294 -0.44352
65 4PZ 0.00000 0.00000 -0.01064 0.00000 0.00000
66 5PX 1.14204 2.53536 0.00000 1.09109 -0.46975
67 5PY -0.07687 -0.60368 0.00000 -0.80922 0.40093
68 5PZ 0.00000 0.00000 0.21425 0.00000 0.00000
69 5 H 1S -0.50196 -0.53273 0.91283 -0.27498 -0.12048
70 2S -3.87371 -3.86233 6.99263 -2.05919 -1.46677
71 3S -0.02143 -0.19522 0.68183 -0.08428 0.12466
72 4PX -0.52496 -0.07861 0.21348 -0.15767 0.02003
73 4PY 0.17684 -0.11330 0.27385 -0.06771 -0.44191
74 4PZ 0.15925 -0.06544 0.36294 -0.28868 0.27528
75 5PX 0.89871 0.54161 -1.18556 0.34061 0.08666
76 5PY 0.10877 0.74316 -1.02574 0.02950 0.19580
77 5PZ 0.93572 1.05893 -2.01592 0.81662 0.27575
78 6 H 1S -0.50196 -0.53273 -0.91283 -0.27498 -0.12048
79 2S -3.87371 -3.86233 -6.99263 -2.05919 -1.46677
80 3S -0.02143 -0.19522 -0.68183 -0.08428 0.12466
81 4PX -0.52496 -0.07861 -0.21348 -0.15767 0.02003
82 4PY 0.17684 -0.11330 -0.27385 -0.06771 -0.44191
83 4PZ -0.15925 0.06544 0.36294 0.28868 -0.27528
84 5PX 0.89871 0.54161 1.18556 0.34061 0.08666
85 5PY 0.10877 0.74316 1.02574 0.02950 0.19580
86 5PZ -0.93572 -1.05893 -2.01592 -0.81662 -0.27575
81 82 83 84 85
V V V V V
Eigenvalues -- 2.43676 2.50768 2.54256 2.82735 2.91682
1 1 C 1S 0.05983 0.00000 0.02893 -0.05184 0.00000
2 2S 0.59912 0.00000 0.28216 1.21660 0.00000
3 3S -0.97680 0.00000 -1.47697 2.73368 0.00000
4 4S 0.34715 0.00000 -0.14063 2.83856 0.00000
5 5PX -0.22273 0.00000 0.06789 -0.16533 0.00000
6 5PY -0.16602 0.00000 0.00656 0.56471 0.00000
7 5PZ 0.00000 -0.13675 0.00000 0.00000 1.21510
8 6PX 0.02570 0.00000 1.46296 -0.32535 0.00000
9 6PY 6.89942 0.00000 1.32964 1.77699 0.00000
10 6PZ 0.00000 -1.92713 0.00000 0.00000 3.23270
11 7PX 0.14421 0.00000 -0.02733 -0.03192 0.00000
12 7PY 0.43826 0.00000 0.04197 -0.17105 0.00000
13 7PZ 0.00000 0.04183 0.00000 0.00000 0.74550
14 8D 0 -0.09976 0.00000 -0.68353 0.31414 0.00000
15 8D+1 0.00000 0.81180 0.00000 0.00000 1.32355
16 8D-1 0.00000 -0.70047 0.00000 0.00000 1.00292
17 8D+2 -0.44181 0.00000 0.21733 0.74228 0.00000
18 8D-2 -0.19379 0.00000 0.75310 -0.02280 0.00000
19 9D 0 1.27471 0.00000 0.18034 0.02046 0.00000
20 9D+1 0.00000 -0.21698 0.00000 0.00000 -0.28583
21 9D-1 0.00000 -0.42900 0.00000 0.00000 -0.19045
22 9D+2 2.03060 0.00000 0.32331 -0.00688 0.00000
23 9D-2 -0.03725 0.00000 0.42866 0.00239 0.00000
24 2 S 1S -0.03728 0.00000 -0.01134 0.00200 0.00000
25 2S -0.48477 0.00000 -0.15087 -0.04621 0.00000
26 3S -1.23816 0.00000 -0.38014 -0.03394 0.00000
27 4S 6.27529 0.00000 1.63616 0.52343 0.00000
28 5S 1.72557 0.00000 0.64047 -1.12453 0.00000
29 6PX -0.10461 0.00000 -0.05485 -0.00200 0.00000
30 6PY 0.00834 0.00000 0.02220 -0.04215 0.00000
31 6PZ 0.00000 0.00948 0.00000 0.00000 -0.00565
32 7PX 0.52960 0.00000 0.21515 0.00873 0.00000
33 7PY -0.09951 0.00000 -0.15332 0.20406 0.00000
34 7PZ 0.00000 -0.00620 0.00000 0.00000 0.02901
35 8PX -0.97769 0.00000 0.42193 -0.10268 0.00000
36 8PY 6.05446 0.00000 1.53753 0.40774 0.00000
37 8PZ 0.00000 -0.23994 0.00000 0.00000 -0.47296
38 9PX -0.08669 0.00000 0.10300 0.05577 0.00000
39 9PY 0.42687 0.00000 0.12109 -0.37071 0.00000
40 9PZ 0.00000 -0.00763 0.00000 0.00000 -0.16875
41 10D 0 -0.34196 0.00000 -0.10359 -0.08157 0.00000
42 10D+1 0.00000 -0.04090 0.00000 0.00000 -0.06806
43 10D-1 0.00000 -0.13294 0.00000 0.00000 0.02739
44 10D+2 0.34195 0.00000 0.22614 -0.15326 0.00000
45 10D-2 -0.19673 0.00000 0.12580 -0.00423 0.00000
46 11D 0 -0.75292 0.00000 -0.15690 -0.04246 0.00000
47 11D+1 0.00000 -0.08353 0.00000 0.00000 0.09771
48 11D-1 0.00000 -0.11747 0.00000 0.00000 -0.31096
49 11D+2 -1.87745 0.00000 -0.54672 -0.07963 0.00000
50 11D-2 0.31223 0.00000 0.39837 0.09743 0.00000
51 3 H 1S -0.47814 0.00000 -0.23627 -0.00976 0.00000
52 2S 1.94305 0.00000 0.03858 0.27714 0.00000
53 3S 0.12809 0.00000 -0.06513 -0.11124 0.00000
54 4PX 0.81380 0.00000 0.36182 -0.00175 0.00000
55 4PY -0.21621 0.00000 -0.29378 -0.01468 0.00000
56 4PZ 0.00000 0.09410 0.00000 0.00000 0.00911
57 5PX -1.01708 0.00000 -0.15216 -0.15110 0.00000
58 5PY -0.00393 0.00000 -0.07808 -0.04636 0.00000
59 5PZ 0.00000 -0.05014 0.00000 0.00000 0.01424
60 4 H 1S -0.10112 0.00000 0.06385 -0.97780 0.00000
61 2S -2.46396 0.00000 2.54368 -1.59957 0.00000
62 3S 0.00677 0.00000 -0.05829 -0.15061 0.00000
63 4PX -0.36797 0.00000 0.16000 -1.06797 0.00000
64 4PY -0.71936 0.00000 0.53927 0.30701 0.00000
65 4PZ 0.00000 0.95062 0.00000 0.00000 0.08851
66 5PX -0.40422 0.00000 0.98724 -0.16220 0.00000
67 5PY 0.36116 0.00000 -0.35581 -0.20517 0.00000
68 5PZ 0.00000 -0.21390 0.00000 0.00000 -0.68129
69 5 H 1S -0.01822 0.18544 0.06479 -0.72314 -1.55367
70 2S -3.04608 2.63018 -1.68542 -1.50666 -1.91834
71 3S -0.30064 -0.14583 0.01846 -0.14741 -0.40924
72 4PX 0.23961 -0.56125 -0.58016 0.40857 0.47052
73 4PY -0.58465 0.45152 -0.39956 0.35371 0.43744
74 4PZ -0.02070 0.03200 0.50413 0.74556 0.99831
75 5PX 0.24098 -0.28112 0.30752 0.13589 0.40270
76 5PY 0.68397 -0.38906 0.34101 -0.18306 0.33015
77 5PZ 0.52930 -0.74477 0.35983 0.14528 0.04442
78 6 H 1S -0.01822 -0.18544 0.06479 -0.72314 1.55367
79 2S -3.04608 -2.63018 -1.68542 -1.50666 1.91834
80 3S -0.30064 0.14583 0.01846 -0.14741 0.40924
81 4PX 0.23961 0.56125 -0.58016 0.40857 -0.47052
82 4PY -0.58465 -0.45152 -0.39956 0.35371 -0.43744
83 4PZ 0.02070 0.03200 -0.50413 -0.74556 0.99831
84 5PX 0.24098 0.28112 0.30752 0.13589 -0.40270
85 5PY 0.68397 0.38906 0.34101 -0.18306 -0.33015
86 5PZ -0.52930 -0.74477 -0.35983 -0.14528 0.04442
86
V
Eigenvalues -- 2.94175
1 1 C 1S 0.01015
2 2S 0.24342
3 3S -0.43014
4 4S 0.30386
5 5PX 1.17859
6 5PY 0.11478
7 5PZ 0.00000
8 6PX 3.13673
9 6PY 1.13825
10 6PZ 0.00000
11 7PX 0.80226
12 7PY 0.04257
13 7PZ 0.00000
14 8D 0 1.26917
15 8D+1 0.00000
16 8D-1 0.00000
17 8D+2 -0.74446
18 8D-2 0.84752
19 9D 0 -0.21418
20 9D+1 0.00000
21 9D-1 0.00000
22 9D+2 0.39626
23 9D-2 -0.10391
24 2 S 1S -0.00642
25 2S -0.10356
26 3S -0.24032
27 4S 1.44434
28 5S 0.48832
29 6PX -0.01994
30 6PY 0.00359
31 6PZ 0.00000
32 7PX 0.09077
33 7PY -0.03482
34 7PZ 0.00000
35 8PX 0.01072
36 8PY 0.94490
37 8PZ 0.00000
38 9PX -0.01983
39 9PY 0.02587
40 9PZ 0.00000
41 10D 0 -0.14247
42 10D+1 0.00000
43 10D-1 0.00000
44 10D+2 0.11568
45 10D-2 -0.06961
46 11D 0 -0.03727
47 11D+1 0.00000
48 11D-1 0.00000
49 11D+2 -0.24146
50 11D-2 0.01505
51 3 H 1S -0.07764
52 2S -0.63413
53 3S -0.17778
54 4PX 0.22475
55 4PY -0.09778
56 4PZ 0.00000
57 5PX 0.10284
58 5PY -0.30613
59 5PZ 0.00000
60 4 H 1S 1.68819
61 2S 2.04159
62 3S 0.57003
63 4PX 1.22106
64 4PY -0.37670
65 4PZ 0.00000
66 5PX 0.37580
67 5PY -0.39129
68 5PZ 0.00000
69 5 H 1S -0.93878
70 2S -1.55451
71 3S -0.31125
72 4PX 0.40233
73 4PY 0.27614
74 4PZ 0.60794
75 5PX -0.44157
76 5PY 0.17438
77 5PZ 0.49842
78 6 H 1S -0.93878
79 2S -1.55451
80 3S -0.31125
81 4PX 0.40233
82 4PY 0.27614
83 4PZ -0.60794
84 5PX -0.44157
85 5PY 0.17438
86 5PZ -0.49842
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03027
2 2S -0.04974 0.14182
3 3S -0.06873 0.07825 0.05942
4 4S -0.01446 0.00826 0.00204 0.00179
5 5PX -0.00025 0.00112 -0.00356 -0.00620 0.19183
6 5PY -0.00359 0.01048 -0.04066 0.00960 0.00125
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX -0.00112 0.00302 0.00071 -0.00199 0.06446
9 6PY 0.02426 -0.03978 -0.05963 0.00568 -0.00490
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.00169 0.00332 0.00317 -0.00007 0.00077
12 7PY 0.00721 -0.01196 -0.01035 -0.00013 0.00389
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00078 -0.00092 -0.00291 -0.00002 0.00938
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 0.00142 -0.00188 -0.00443 0.00065 -0.00700
18 8D-2 -0.00010 0.00031 -0.00014 -0.00009 0.00443
19 9D 0 0.00470 -0.00858 -0.00720 0.00034 -0.00893
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 0.00466 -0.00774 -0.00684 -0.00006 0.00629
23 9D-2 -0.00010 0.00007 0.00059 0.00011 -0.00969
24 2 S 1S -0.00050 0.00045 0.00032 0.00204 0.00068
25 2S 0.00162 -0.00207 -0.00030 -0.00854 -0.00419
26 3S -0.00252 0.00002 0.00192 0.00714 0.00210
27 4S 0.01422 -0.02277 -0.02549 0.00826 0.03275
28 5S 0.01309 -0.01756 -0.01389 -0.00113 0.02821
29 6PX 0.00006 0.00037 -0.00045 -0.00007 0.00039
30 6PY 0.01196 -0.02270 -0.03570 0.00364 -0.00145
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 7PX 0.00000 -0.00110 0.00217 0.00032 -0.00299
33 7PY -0.02501 0.04769 0.07711 -0.00924 0.00319
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 8PX -0.00878 0.01402 0.01746 -0.00124 0.00509
36 8PY 0.00301 0.00284 0.02642 -0.00608 0.00206
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 9PX -0.00269 0.00459 0.00520 -0.00029 -0.00104
39 9PY 0.00419 -0.00619 -0.00348 -0.00063 0.00511
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 10D 0 0.00263 -0.00514 -0.00594 0.00013 0.00180
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00614 -0.01212 -0.01387 0.00117 -0.00302
45 10D-2 -0.00046 0.00089 0.00133 -0.00067 0.01239
46 11D 0 -0.00060 0.00007 -0.00032 0.00019 -0.00018
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 11D+2 -0.00491 0.00619 0.00549 -0.00018 0.00267
50 11D-2 -0.00046 0.00134 0.00135 -0.00011 0.00122
51 3 H 1S 0.00327 -0.00863 -0.01053 0.00487 -0.01620
52 2S 0.01562 -0.02597 -0.02580 0.00281 -0.04844
53 3S 0.00388 -0.00704 -0.00630 0.00020 -0.00195
54 4PX 0.00013 0.00011 0.00021 -0.00054 0.00138
55 4PY -0.00036 0.00051 0.00139 -0.00017 -0.00041
56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 5PX -0.00531 0.00862 0.00833 -0.00047 0.01111
58 5PY 0.00191 -0.00375 -0.00244 0.00000 -0.00704
59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4 H 1S -0.03526 0.07207 0.03231 0.01202 -0.16590
61 2S -0.00513 0.02494 0.01350 0.00531 -0.11414
62 3S -0.00366 0.00823 0.00813 0.00001 -0.00661
63 4PX -0.00505 0.00973 0.00467 0.00106 -0.00845
64 4PY 0.00110 -0.00205 -0.00209 -0.00010 0.00419
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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61 62 63 64 65
61 2S 0.08645
62 3S 0.00568 0.00159
63 4PX 0.00705 0.00064 0.00111
64 4PY -0.00268 -0.00047 -0.00027 0.00018
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00019
66 5PX 0.01560 0.00122 0.00136 -0.00049 0.00000
67 5PY -0.00322 0.00040 -0.00011 -0.00012 0.00000
68 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00006
69 5 H 1S -0.02973 -0.00180 0.00273 0.00149 0.00446
70 2S -0.03320 -0.00174 -0.00052 0.00112 0.00327
71 3S -0.00150 -0.00009 0.00007 0.00001 0.00040
72 4PX -0.00273 -0.00023 -0.00048 0.00009 -0.00018
73 4PY 0.00103 -0.00026 -0.00007 0.00004 -0.00013
74 4PZ 0.00165 0.00001 -0.00038 -0.00008 -0.00016
75 5PX 0.00495 -0.00002 0.00008 -0.00009 -0.00021
76 5PY 0.00189 0.00061 0.00004 -0.00017 -0.00006
77 5PZ 0.00435 0.00017 -0.00004 -0.00014 -0.00054
78 6 H 1S -0.02973 -0.00180 0.00273 0.00149 -0.00446
79 2S -0.03320 -0.00174 -0.00052 0.00112 -0.00327
80 3S -0.00150 -0.00009 0.00007 0.00001 -0.00040
81 4PX -0.00273 -0.00023 -0.00048 0.00009 0.00018
82 4PY 0.00103 -0.00026 -0.00007 0.00004 0.00013
83 4PZ -0.00165 -0.00001 0.00038 0.00008 -0.00016
84 5PX 0.00495 -0.00002 0.00008 -0.00009 0.00021
85 5PY 0.00189 0.00061 0.00004 -0.00017 0.00006
86 5PZ -0.00435 -0.00017 0.00004 0.00014 -0.00054
66 67 68 69 70
66 5PX 0.00296
67 5PY -0.00064 0.00071
68 5PZ 0.00000 0.00000 0.00005
69 5 H 1S -0.00319 -0.00057 -0.00164 0.19262
70 2S -0.00516 0.00102 -0.00168 0.12169 0.09325
71 3S -0.00032 0.00022 -0.00022 0.01156 0.00989
72 4PX -0.00054 0.00007 0.00005 -0.00608 -0.00314
73 4PY 0.00010 -0.00019 0.00005 -0.00481 -0.00338
74 4PZ 0.00008 0.00004 0.00005 -0.01149 -0.00608
75 5PX 0.00074 -0.00030 0.00011 -0.01082 -0.00806
76 5PY 0.00042 0.00009 0.00009 -0.00398 -0.00375
77 5PZ 0.00065 -0.00016 0.00028 -0.01990 -0.01503
78 6 H 1S -0.00319 -0.00057 0.00164 -0.02096 -0.04014
79 2S -0.00516 0.00102 0.00168 -0.04014 -0.04363
80 3S -0.00032 0.00022 0.00022 -0.00862 -0.00755
81 4PX -0.00054 0.00007 -0.00005 0.00242 0.00297
82 4PY 0.00010 -0.00019 -0.00005 0.00138 0.00129
83 4PZ -0.00008 -0.00004 0.00005 0.00417 0.00088
84 5PX 0.00074 -0.00030 -0.00011 -0.00020 0.00097
85 5PY 0.00042 0.00009 -0.00009 -0.00051 0.00094
86 5PZ -0.00065 0.00016 0.00028 -0.00691 -0.00756
71 72 73 74 75
71 3S 0.00129
72 4PX -0.00041 0.00038
73 4PY -0.00034 0.00016 0.00021
74 4PZ -0.00045 0.00037 0.00028 0.00086
75 5PX -0.00074 0.00020 0.00037 0.00065 0.00088
76 5PY -0.00048 0.00005 -0.00002 0.00019 0.00023
77 5PZ -0.00162 0.00057 0.00056 0.00100 0.00129
78 6 H 1S -0.00862 0.00242 0.00138 -0.00417 -0.00020
79 2S -0.00755 0.00297 0.00129 -0.00088 0.00097
80 3S -0.00094 0.00034 0.00024 0.00019 0.00041
81 4PX 0.00034 0.00004 -0.00009 0.00007 -0.00020
82 4PY 0.00024 -0.00009 0.00003 0.00007 0.00007
83 4PZ -0.00019 -0.00007 -0.00007 -0.00061 -0.00031
84 5PX 0.00041 -0.00020 0.00007 0.00031 0.00028
85 5PY 0.00016 -0.00004 -0.00012 0.00012 -0.00009
86 5PZ -0.00125 0.00044 0.00021 -0.00014 0.00020
76 77 78 79 80
76 5PY 0.00056
77 5PZ 0.00058 0.00244
78 6 H 1S -0.00051 0.00691 0.19262
79 2S 0.00094 0.00756 0.12169 0.09325
80 3S 0.00016 0.00125 0.01156 0.00989 0.00129
81 4PX -0.00004 -0.00044 -0.00608 -0.00314 -0.00041
82 4PY -0.00012 -0.00021 -0.00481 -0.00338 -0.00034
83 4PZ -0.00012 -0.00014 0.01149 0.00608 0.00045
84 5PX -0.00009 -0.00020 -0.01082 -0.00806 -0.00074
85 5PY 0.00020 -0.00019 -0.00398 -0.00375 -0.00048
86 5PZ 0.00019 0.00129 0.01990 0.01503 0.00162
81 82 83 84 85
81 4PX 0.00038
82 4PY 0.00016 0.00021
83 4PZ -0.00037 -0.00028 0.00086
84 5PX 0.00020 0.00037 -0.00065 0.00088
85 5PY 0.00005 -0.00002 -0.00019 0.00023 0.00056
86 5PZ -0.00057 -0.00056 0.00100 -0.00129 -0.00058
86
86 5PZ 0.00244
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03027
2 2S -0.04974 0.14182
3 3S -0.06873 0.07825 0.05942
4 4S -0.01446 0.00826 0.00204 0.00179
5 5PX -0.00025 0.00112 -0.00356 -0.00620 0.19183
6 5PY -0.00359 0.01048 -0.04066 0.00960 0.00125
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX -0.00112 0.00302 0.00071 -0.00199 0.06446
9 6PY 0.02426 -0.03978 -0.05963 0.00568 -0.00490
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.00169 0.00332 0.00317 -0.00007 0.00077
12 7PY 0.00721 -0.01196 -0.01035 -0.00013 0.00389
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00078 -0.00092 -0.00291 -0.00002 0.00938
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 0.00142 -0.00188 -0.00443 0.00065 -0.00700
18 8D-2 -0.00010 0.00031 -0.00014 -0.00009 0.00443
19 9D 0 0.00470 -0.00858 -0.00720 0.00034 -0.00893
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 0.00466 -0.00774 -0.00684 -0.00006 0.00629
23 9D-2 -0.00010 0.00007 0.00059 0.00011 -0.00969
24 2 S 1S -0.00050 0.00045 0.00032 0.00204 0.00068
25 2S 0.00162 -0.00207 -0.00030 -0.00854 -0.00419
26 3S -0.00252 0.00002 0.00192 0.00714 0.00210
27 4S 0.01422 -0.02277 -0.02549 0.00826 0.03275
28 5S 0.01309 -0.01756 -0.01389 -0.00113 0.02821
29 6PX 0.00006 0.00037 -0.00045 -0.00007 0.00039
30 6PY 0.01196 -0.02270 -0.03570 0.00364 -0.00145
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 7PX 0.00000 -0.00110 0.00217 0.00032 -0.00299
33 7PY -0.02501 0.04769 0.07711 -0.00924 0.00319
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 8PX -0.00878 0.01402 0.01746 -0.00124 0.00509
36 8PY 0.00301 0.00284 0.02642 -0.00608 0.00206
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 9PX -0.00269 0.00459 0.00520 -0.00029 -0.00104
39 9PY 0.00419 -0.00619 -0.00348 -0.00063 0.00511
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 10D 0 0.00263 -0.00514 -0.00594 0.00013 0.00180
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00614 -0.01212 -0.01387 0.00117 -0.00302
45 10D-2 -0.00046 0.00089 0.00133 -0.00067 0.01239
46 11D 0 -0.00060 0.00007 -0.00032 0.00019 -0.00018
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 11D+2 -0.00491 0.00619 0.00549 -0.00018 0.00267
50 11D-2 -0.00046 0.00134 0.00135 -0.00011 0.00122
51 3 H 1S 0.00327 -0.00863 -0.01053 0.00487 -0.01620
52 2S 0.01562 -0.02597 -0.02580 0.00281 -0.04844
53 3S 0.00388 -0.00704 -0.00630 0.00020 -0.00195
54 4PX 0.00013 0.00011 0.00021 -0.00054 0.00138
55 4PY -0.00036 0.00051 0.00139 -0.00017 -0.00041
56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 5PX -0.00531 0.00862 0.00833 -0.00047 0.01111
58 5PY 0.00191 -0.00375 -0.00244 0.00000 -0.00704
59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4 H 1S -0.03526 0.07207 0.03231 0.01202 -0.16590
61 2S -0.00513 0.02494 0.01350 0.00531 -0.11414
62 3S -0.00366 0.00823 0.00813 0.00001 -0.00661
63 4PX -0.00505 0.00973 0.00467 0.00106 -0.00845
64 4PY 0.00110 -0.00205 -0.00209 -0.00010 0.00419
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 5PX -0.00146 0.00731 0.00415 0.00097 -0.01832
67 5PY -0.00204 0.00175 0.00312 -0.00037 0.00165
68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 5 H 1S -0.03620 0.07522 0.02558 0.00488 0.07738
70 2S -0.00562 0.02619 0.00930 0.00019 0.05724
71 3S -0.00007 0.00162 0.00066 0.00005 0.00093
72 4PX 0.00231 -0.00448 -0.00197 -0.00049 0.00287
73 4PY 0.00157 -0.00300 -0.00234 0.00003 -0.00213
74 4PZ 0.00414 -0.00809 -0.00318 -0.00054 -0.00576
75 5PX 0.00143 -0.00475 -0.00282 0.00009 -0.00849
76 5PY -0.00165 0.00078 0.00224 -0.00010 -0.00200
77 5PZ 0.00080 -0.00516 -0.00204 -0.00014 -0.00788
78 6 H 1S -0.03620 0.07522 0.02558 0.00488 0.07738
79 2S -0.00562 0.02619 0.00930 0.00019 0.05724
80 3S -0.00007 0.00162 0.00066 0.00005 0.00093
81 4PX 0.00231 -0.00448 -0.00197 -0.00049 0.00287
82 4PY 0.00157 -0.00300 -0.00234 0.00003 -0.00213
83 4PZ -0.00414 0.00809 0.00318 0.00054 0.00576
84 5PX 0.00143 -0.00475 -0.00282 0.00009 -0.00849
85 5PY -0.00165 0.00078 0.00224 -0.00010 -0.00200
86 5PZ -0.00080 0.00516 0.00204 0.00014 0.00788
6 7 8 9 10
6 5PY 0.15375
7 5PZ 0.00000 0.19280
8 6PX -0.00006 0.00000 0.02285
9 6PY 0.11703 0.00000 -0.00392 0.10808
10 6PZ 0.00000 0.06103 0.00000 0.00000 0.02023
11 7PX -0.00393 0.00000 0.00062 -0.00448 0.00000
12 7PY 0.01071 0.00000 0.00103 0.01245 0.00000
13 7PZ 0.00000 -0.00487 0.00000 0.00000 -0.00166
14 8D 0 0.00740 0.00000 0.00304 0.00573 0.00000
15 8D+1 0.00000 0.00978 0.00000 0.00000 0.00299
16 8D-1 0.00000 0.00655 0.00000 0.00000 0.00136
17 8D+2 0.01196 0.00000 -0.00239 0.00984 0.00000
18 8D-2 0.00040 0.00000 0.00105 0.00048 0.00000
19 9D 0 0.00766 0.00000 -0.00316 0.00930 0.00000
20 9D+1 0.00000 -0.00750 0.00000 0.00000 -0.00211
21 9D-1 0.00000 -0.01180 0.00000 0.00000 -0.00421
22 9D+2 0.00652 0.00000 0.00173 0.00815 0.00000
23 9D-2 -0.00095 0.00000 -0.00363 -0.00048 0.00000
24 2 S 1S -0.00570 0.00000 -0.00100 0.00129 0.00000
25 2S 0.01990 0.00000 0.00413 -0.00971 0.00000
26 3S -0.03668 0.00000 -0.00287 -0.00762 0.00000
27 4S 0.00146 0.00000 0.00212 0.03577 0.00000
28 5S 0.00747 0.00000 0.00737 0.01332 0.00000
29 6PX -0.00023 0.00000 -0.00711 0.00467 0.00000
30 6PY 0.06807 0.00000 -0.00241 0.06364 0.00000
31 6PZ 0.00000 0.00296 0.00000 0.00000 -0.00680
32 7PX 0.00038 0.00000 0.01397 -0.01144 0.00000
33 7PY -0.15340 0.00000 0.00484 -0.14384 0.00000
34 7PZ 0.00000 -0.00861 0.00000 0.00000 0.01476
35 8PX -0.02227 0.00000 0.01217 -0.03197 0.00000
36 8PY -0.07619 0.00000 0.00297 -0.06547 0.00000
37 8PZ 0.00000 -0.02736 0.00000 0.00000 0.00692
38 9PX -0.00783 0.00000 -0.00016 -0.00796 0.00000
39 9PY -0.00016 0.00000 0.00224 0.00112 0.00000
40 9PZ 0.00000 -0.00794 0.00000 0.00000 -0.00049
41 10D 0 0.00913 0.00000 -0.00057 0.00961 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00032
43 10D-1 0.00000 0.01116 0.00000 0.00000 0.00374
44 10D+2 0.02260 0.00000 0.00033 0.02132 0.00000
45 10D-2 -0.00330 0.00000 0.00398 -0.00329 0.00000
46 11D 0 0.00066 0.00000 -0.00032 0.00097 0.00000
47 11D+1 0.00000 0.00296 0.00000 0.00000 0.00106
48 11D-1 0.00000 -0.00368 0.00000 0.00000 -0.00114
49 11D+2 -0.00555 0.00000 0.00140 -0.00712 0.00000
50 11D-2 -0.00177 0.00000 0.00061 -0.00208 0.00000
51 3 H 1S 0.01648 0.00000 0.00682 0.01321 0.00000
52 2S 0.04045 0.00000 -0.01191 0.03826 0.00000
53 3S 0.00768 0.00000 0.00002 0.00793 0.00000
54 4PX 0.00033 0.00000 -0.00042 -0.00008 0.00000
55 4PY -0.00341 0.00000 0.00011 -0.00304 0.00000
56 4PZ 0.00000 -0.00081 0.00000 0.00000 0.00030
57 5PX -0.01175 0.00000 0.00396 -0.01228 0.00000
58 5PY 0.00159 0.00000 -0.00254 0.00258 0.00000
59 5PZ 0.00000 -0.00302 0.00000 0.00000 -0.00035
60 4 H 1S 0.04268 0.00000 -0.05376 0.01310 0.00000
61 2S 0.01385 0.00000 -0.03421 0.00144 0.00000
62 3S -0.01028 0.00000 -0.00169 -0.01105 0.00000
63 4PX 0.00376 0.00000 -0.00266 -0.00009 0.00000
64 4PY 0.00271 0.00000 0.00134 0.00270 0.00000
65 4PZ 0.00000 0.00602 0.00000 0.00000 0.00190
66 5PX 0.00228 0.00000 -0.00510 -0.00124 0.00000
67 5PY -0.00731 0.00000 0.00003 -0.00586 0.00000
68 5PZ 0.00000 -0.00195 0.00000 0.00000 -0.00044
69 5 H 1S 0.05392 0.14271 0.02686 0.01493 0.04414
70 2S 0.01400 0.10426 0.01816 0.00154 0.02968
71 3S 0.00057 0.01291 -0.00006 0.00015 0.00361
72 4PX -0.00226 -0.00577 0.00087 -0.00034 -0.00185
73 4PY 0.00211 -0.00415 -0.00075 0.00271 -0.00129
74 4PZ -0.00459 -0.00498 -0.00207 -0.00070 -0.00160
75 5PX 0.00102 -0.00683 -0.00275 0.00249 -0.00194
76 5PY -0.00564 -0.00175 -0.00028 -0.00474 -0.00017
77 5PZ -0.00223 -0.01729 -0.00251 0.00002 -0.00494
78 6 H 1S 0.05392 -0.14271 0.02686 0.01493 -0.04414
79 2S 0.01400 -0.10426 0.01816 0.00154 -0.02968
80 3S 0.00057 -0.01291 -0.00006 0.00015 -0.00361
81 4PX -0.00226 0.00577 0.00087 -0.00034 0.00185
82 4PY 0.00211 0.00415 -0.00075 0.00271 0.00129
83 4PZ 0.00459 -0.00498 0.00207 0.00070 -0.00160
84 5PX 0.00102 0.00683 -0.00275 0.00249 0.00194
85 5PY -0.00564 0.00175 -0.00028 -0.00474 0.00017
86 5PZ 0.00223 -0.01729 0.00251 -0.00002 -0.00494
11 12 13 14 15
11 7PX 0.00027
12 7PY -0.00058 0.00198
13 7PZ 0.00000 0.00000 0.00014
14 8D 0 -0.00020 0.00082 0.00000 0.00085
15 8D+1 0.00000 0.00000 -0.00023 0.00000 0.00051
16 8D-1 0.00000 0.00000 -0.00008 0.00000 0.00041
17 8D+2 -0.00039 0.00092 0.00000 0.00030 0.00000
18 8D-2 -0.00010 0.00009 0.00000 0.00025 0.00000
19 9D 0 -0.00045 0.00118 0.00000 0.00001 0.00000
20 9D+1 0.00000 0.00000 0.00016 0.00000 -0.00041
21 9D-1 0.00000 0.00000 0.00036 0.00000 -0.00055
22 9D+2 -0.00040 0.00134 0.00000 0.00067 0.00000
23 9D-2 -0.00011 -0.00029 0.00000 -0.00046 0.00000
24 2 S 1S 0.00014 -0.00031 0.00000 -0.00059 0.00000
25 2S -0.00052 0.00088 0.00000 0.00206 0.00000
26 3S -0.00005 -0.00179 0.00000 -0.00357 0.00000
27 4S -0.00263 0.00389 0.00000 0.00008 0.00000
28 5S -0.00098 0.00278 0.00000 0.00194 0.00000
29 6PX -0.00192 -0.00037 0.00000 0.00041 0.00000
30 6PY -0.00287 0.00748 0.00000 0.00321 0.00000
31 6PZ 0.00000 0.00000 0.00082 0.00000 0.00096
32 7PX 0.00378 0.00013 0.00000 -0.00109 0.00000
33 7PY 0.00599 -0.01613 0.00000 -0.00730 0.00000
34 7PZ 0.00000 0.00000 -0.00197 0.00000 -0.00238
35 8PX 0.00359 -0.00289 0.00000 -0.00146 0.00000
36 8PY 0.00267 -0.00613 0.00000 -0.00337 0.00000
37 8PZ 0.00000 0.00000 -0.00126 0.00000 -0.00312
38 9PX 0.00035 -0.00104 0.00000 -0.00046 0.00000
39 9PY 0.00003 0.00065 0.00000 0.00029 0.00000
40 9PZ 0.00000 0.00000 -0.00005 0.00000 -0.00063
41 10D 0 -0.00064 0.00118 0.00000 0.00066 0.00000
42 10D+1 0.00000 0.00000 -0.00004 0.00000 -0.00004
43 10D-1 0.00000 0.00000 -0.00031 0.00000 0.00054
44 10D+2 -0.00051 0.00279 0.00000 0.00088 0.00000
45 10D-2 0.00011 -0.00009 0.00000 0.00047 0.00000
46 11D 0 -0.00009 0.00005 0.00000 0.00000 0.00000
47 11D+1 0.00000 0.00000 -0.00009 0.00000 0.00014
48 11D-1 0.00000 0.00000 0.00009 0.00000 -0.00019
49 11D+2 0.00041 -0.00094 0.00000 -0.00020 0.00000
50 11D-2 0.00013 -0.00023 0.00000 -0.00004 0.00000
51 3 H 1S 0.00245 0.00212 0.00000 -0.00152 0.00000
52 2S -0.00071 0.00448 0.00000 -0.00051 0.00000
53 3S -0.00018 0.00119 0.00000 0.00028 0.00000
54 4PX -0.00023 -0.00001 0.00000 0.00025 0.00000
55 4PY 0.00016 -0.00031 0.00000 -0.00020 0.00000
56 4PZ 0.00000 0.00000 -0.00005 0.00000 -0.00010
57 5PX 0.00060 -0.00144 0.00000 -0.00014 0.00000
58 5PY -0.00020 0.00031 0.00000 -0.00020 0.00000
59 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00022
60 4 H 1S 0.00020 -0.00666 0.00000 -0.00681 0.00000
61 2S 0.00073 -0.00355 0.00000 -0.00524 0.00000
62 3S 0.00055 -0.00166 0.00000 -0.00091 0.00000
63 4PX 0.00011 -0.00077 0.00000 -0.00034 0.00000
64 4PY -0.00011 0.00047 0.00000 0.00036 0.00000
65 4PZ 0.00000 0.00000 -0.00015 0.00000 0.00031
66 5PX 0.00028 -0.00087 0.00000 -0.00088 0.00000
67 5PY 0.00010 -0.00068 0.00000 -0.00026 0.00000
68 5PZ 0.00000 0.00000 0.00003 0.00000 -0.00012
69 5 H 1S 0.00067 -0.00115 -0.00348 0.00559 0.00735
70 2S 0.00012 -0.00014 -0.00222 0.00331 0.00566
71 3S -0.00008 -0.00009 -0.00027 0.00009 0.00071
72 4PX -0.00005 0.00029 0.00015 0.00008 -0.00029
73 4PY -0.00013 0.00039 0.00010 0.00003 -0.00021
74 4PZ -0.00010 0.00027 0.00013 -0.00042 -0.00025
75 5PX -0.00013 0.00033 0.00014 -0.00033 -0.00037
76 5PY 0.00026 -0.00053 0.00000 -0.00042 -0.00013
77 5PZ -0.00004 0.00013 0.00037 -0.00045 -0.00094
78 6 H 1S 0.00067 -0.00115 0.00348 0.00559 -0.00735
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47 11D+1 0.00000 0.00004 0.00020 0.00000 0.00000
48 11D-1 0.00000 0.00001 -0.00021 0.00000 0.00000
49 11D+2 -0.00089 0.00000 0.00000 -0.00109 0.00031
50 11D-2 -0.00030 0.00000 0.00000 -0.00021 0.00011
51 3 H 1S -0.01101 0.00000 0.00000 0.02619 -0.00502
52 2S -0.00153 0.00000 0.00000 0.01735 -0.00531
53 3S -0.00004 0.00000 0.00000 0.00324 -0.00054
54 4PX 0.00094 0.00000 0.00000 -0.00183 0.00040
55 4PY -0.00044 0.00000 0.00000 -0.00024 0.00001
56 4PZ 0.00000 0.00020 0.00008 0.00000 0.00000
57 5PX -0.00103 0.00000 0.00000 -0.00271 0.00102
58 5PY 0.00030 0.00000 0.00000 0.00046 -0.00047
59 5PZ 0.00000 0.00021 -0.00004 0.00000 0.00000
60 4 H 1S -0.00256 0.00000 0.00000 0.00343 -0.01131
61 2S -0.00452 0.00000 0.00000 0.00653 -0.00807
62 3S -0.00134 0.00000 0.00000 -0.00183 -0.00018
63 4PX -0.00025 0.00000 0.00000 -0.00020 -0.00057
64 4PY 0.00031 0.00000 0.00000 0.00051 0.00020
65 4PZ 0.00000 0.00000 0.00035 0.00000 0.00000
66 5PX -0.00115 0.00000 0.00000 0.00116 -0.00132
67 5PY 0.00003 0.00000 0.00000 -0.00219 0.00040
68 5PZ 0.00000 0.00006 -0.00007 0.00000 0.00000
69 5 H 1S 0.00126 -0.00036 0.00803 -0.00067 0.00439
70 2S 0.00175 -0.00116 0.00529 -0.00368 0.00391
71 3S 0.00036 -0.00017 0.00064 -0.00073 0.00015
72 4PX 0.00009 -0.00001 -0.00034 0.00000 0.00021
73 4PY 0.00020 0.00001 -0.00023 0.00071 -0.00022
74 4PZ 0.00000 -0.00001 -0.00029 0.00016 -0.00033
75 5PX 0.00000 0.00008 -0.00034 0.00104 -0.00064
76 5PY -0.00075 0.00013 -0.00002 -0.00028 -0.00010
77 5PZ -0.00021 0.00019 -0.00088 0.00062 -0.00054
78 6 H 1S 0.00126 0.00036 -0.00803 -0.00067 0.00439
79 2S 0.00175 0.00116 -0.00529 -0.00368 0.00391
80 3S 0.00036 0.00017 -0.00064 -0.00073 0.00015
81 4PX 0.00009 0.00001 0.00034 0.00000 0.00021
82 4PY 0.00020 -0.00001 0.00023 0.00071 -0.00022
83 4PZ 0.00000 -0.00001 -0.00029 -0.00016 0.00033
84 5PX 0.00000 -0.00008 0.00034 0.00104 -0.00064
85 5PY -0.00075 -0.00013 0.00002 -0.00028 -0.00010
86 5PZ 0.00021 0.00019 -0.00088 -0.00062 0.00054
46 47 48 49 50
46 11D 0 0.00015
47 11D+1 0.00000 0.00006
48 11D-1 0.00000 -0.00005 0.00007
49 11D+2 -0.00016 0.00000 0.00000 0.00071
50 11D-2 -0.00006 0.00000 0.00000 0.00021 0.00007
51 3 H 1S -0.00153 0.00000 0.00000 0.00156 0.00111
52 2S -0.00073 0.00000 0.00000 -0.00203 -0.00038
53 3S -0.00013 0.00000 0.00000 -0.00042 -0.00007
54 4PX 0.00003 0.00000 0.00000 -0.00012 -0.00008
55 4PY -0.00007 0.00000 0.00000 0.00023 0.00008
56 4PZ 0.00000 0.00006 0.00003 0.00000 0.00000
57 5PX -0.00009 0.00000 0.00000 0.00102 0.00030
58 5PY 0.00001 0.00000 0.00000 -0.00034 -0.00011
59 5PZ 0.00000 0.00003 0.00007 0.00000 0.00000
60 4 H 1S 0.00018 0.00000 0.00000 -0.00036 -0.00073
61 2S -0.00087 0.00000 0.00000 0.00036 -0.00007
62 3S -0.00014 0.00000 0.00000 0.00082 0.00022
63 4PX 0.00003 0.00000 0.00000 0.00019 0.00000
64 4PY 0.00001 0.00000 0.00000 -0.00015 -0.00003
65 4PZ 0.00000 0.00009 -0.00012 0.00000 0.00000
66 5PX -0.00023 0.00000 0.00000 0.00033 0.00007
67 5PY 0.00010 0.00000 0.00000 0.00021 0.00003
68 5PZ 0.00000 -0.00001 0.00004 0.00000 0.00000
69 5 H 1S 0.00028 0.00205 -0.00275 0.00235 0.00055
70 2S 0.00036 0.00116 -0.00207 0.00100 0.00025
71 3S 0.00009 0.00014 -0.00026 -0.00006 -0.00004
72 4PX -0.00001 -0.00009 0.00011 -0.00008 0.00000
73 4PY 0.00000 -0.00006 0.00008 -0.00024 -0.00007
74 4PZ -0.00002 -0.00008 0.00009 -0.00028 -0.00006
75 5PX -0.00003 -0.00008 0.00014 -0.00032 -0.00009
76 5PY -0.00007 0.00002 0.00004 0.00032 0.00011
77 5PZ -0.00006 -0.00020 0.00034 -0.00019 -0.00004
78 6 H 1S 0.00028 -0.00205 0.00275 0.00235 0.00055
79 2S 0.00036 -0.00116 0.00207 0.00100 0.00025
80 3S 0.00009 -0.00014 0.00026 -0.00006 -0.00004
81 4PX -0.00001 0.00009 -0.00011 -0.00008 0.00000
82 4PY 0.00000 0.00006 -0.00008 -0.00024 -0.00007
83 4PZ 0.00002 -0.00008 0.00009 0.00028 0.00006
84 5PX -0.00003 0.00008 -0.00014 -0.00032 -0.00009
85 5PY -0.00007 -0.00002 -0.00004 0.00032 0.00011
86 5PZ 0.00006 -0.00020 0.00034 0.00019 0.00004
51 52 53 54 55
51 3 H 1S 0.17966
52 2S 0.06970 0.05175
53 3S 0.01170 0.00788 0.00146
54 4PX -0.01483 -0.00471 -0.00078 0.00136
55 4PY 0.00207 0.00004 -0.00004 -0.00018 0.00013
56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 5PX -0.00186 -0.00783 -0.00118 -0.00005 0.00029
58 5PY -0.00112 0.00247 0.00026 0.00017 -0.00006
59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4 H 1S 0.02277 0.04278 0.00070 -0.00170 -0.00009
61 2S 0.04580 0.04375 0.00322 -0.00304 0.00080
62 3S 0.00206 -0.00146 -0.00069 -0.00026 0.00036
63 4PX 0.00072 0.00127 -0.00023 -0.00007 -0.00001
64 4PY -0.00022 0.00002 0.00020 0.00006 -0.00008
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 5PX 0.01022 0.00777 0.00057 -0.00067 0.00021
67 5PY -0.00759 -0.00543 -0.00094 0.00046 0.00005
68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 5 H 1S -0.00867 -0.02115 -0.00216 0.00088 -0.00104
70 2S -0.02308 -0.02257 -0.00238 0.00180 -0.00060
71 3S -0.00502 -0.00221 -0.00038 0.00038 -0.00009
72 4PX -0.00048 -0.00054 0.00007 0.00004 0.00002
73 4PY 0.00107 0.00190 0.00032 -0.00005 -0.00005
74 4PZ 0.00043 0.00180 0.00024 -0.00004 0.00007
75 5PX 0.00334 0.00424 0.00054 -0.00022 0.00001
76 5PY 0.00441 0.00042 -0.00004 -0.00044 0.00021
77 5PZ 0.00330 0.00340 0.00040 -0.00024 0.00008
78 6 H 1S -0.00867 -0.02115 -0.00216 0.00088 -0.00104
79 2S -0.02308 -0.02257 -0.00238 0.00180 -0.00060
80 3S -0.00502 -0.00221 -0.00038 0.00038 -0.00009
81 4PX -0.00048 -0.00054 0.00007 0.00004 0.00002
82 4PY 0.00107 0.00190 0.00032 -0.00005 -0.00005
83 4PZ -0.00043 -0.00180 -0.00024 0.00004 -0.00007
84 5PX 0.00334 0.00424 0.00054 -0.00022 0.00001
85 5PY 0.00441 0.00042 -0.00004 -0.00044 0.00021
86 5PZ -0.00330 -0.00340 -0.00040 0.00024 -0.00008
56 57 58 59 60
56 4PZ 0.00035
57 5PX 0.00000 0.00228
58 5PY 0.00000 -0.00083 0.00042
59 5PZ 0.00038 0.00000 0.00000 0.00044
60 4 H 1S 0.00000 -0.00827 0.00458 0.00000 0.19134
61 2S 0.00000 -0.00614 0.00349 0.00000 0.11762
62 3S 0.00000 0.00102 -0.00013 0.00000 0.00749
63 4PX 0.00000 -0.00014 0.00009 0.00000 0.01314
64 4PY 0.00000 -0.00012 -0.00006 0.00000 -0.00399
65 4PZ -0.00003 0.00000 0.00000 -0.00010 0.00000
66 5PX 0.00000 -0.00078 0.00046 0.00000 0.02075
67 5PY 0.00000 0.00080 -0.00015 0.00000 -0.00279
68 5PZ 0.00011 0.00000 0.00000 0.00014 0.00000
69 5 H 1S -0.00123 0.00511 -0.00419 -0.00291 -0.01652
70 2S -0.00248 0.00380 -0.00245 -0.00382 -0.03435
71 3S -0.00035 0.00008 -0.00002 -0.00052 -0.00015
72 4PX 0.00001 0.00005 -0.00001 0.00008 -0.00531
73 4PY 0.00003 -0.00050 0.00018 0.00008 0.00091
74 4PZ 0.00001 -0.00050 0.00038 0.00006 -0.00017
75 5PX 0.00017 -0.00088 0.00043 0.00026 0.00541
76 5PY 0.00024 0.00043 -0.00008 0.00028 0.00097
77 5PZ 0.00040 -0.00060 0.00038 0.00062 0.00390
78 6 H 1S 0.00123 0.00511 -0.00419 0.00291 -0.01652
79 2S 0.00248 0.00380 -0.00245 0.00382 -0.03435
80 3S 0.00035 0.00008 -0.00002 0.00052 -0.00015
81 4PX -0.00001 0.00005 -0.00001 -0.00008 -0.00531
82 4PY -0.00003 -0.00050 0.00018 -0.00008 0.00091
83 4PZ 0.00001 0.00050 -0.00038 0.00006 0.00017
84 5PX -0.00017 -0.00088 0.00043 -0.00026 0.00541
85 5PY -0.00024 0.00043 -0.00008 -0.00028 0.00097
86 5PZ 0.00040 0.00060 -0.00038 0.00062 -0.00390
61 62 63 64 65
61 2S 0.08645
62 3S 0.00568 0.00159
63 4PX 0.00705 0.00064 0.00111
64 4PY -0.00268 -0.00047 -0.00027 0.00018
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00019
66 5PX 0.01560 0.00122 0.00136 -0.00049 0.00000
67 5PY -0.00322 0.00040 -0.00011 -0.00012 0.00000
68 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00006
69 5 H 1S -0.02973 -0.00180 0.00273 0.00149 0.00446
70 2S -0.03320 -0.00174 -0.00052 0.00112 0.00327
71 3S -0.00150 -0.00009 0.00007 0.00001 0.00040
72 4PX -0.00273 -0.00023 -0.00048 0.00009 -0.00018
73 4PY 0.00103 -0.00026 -0.00007 0.00004 -0.00013
74 4PZ 0.00165 0.00001 -0.00038 -0.00008 -0.00016
75 5PX 0.00495 -0.00002 0.00008 -0.00009 -0.00021
76 5PY 0.00189 0.00061 0.00004 -0.00017 -0.00006
77 5PZ 0.00435 0.00017 -0.00004 -0.00014 -0.00054
78 6 H 1S -0.02973 -0.00180 0.00273 0.00149 -0.00446
79 2S -0.03320 -0.00174 -0.00052 0.00112 -0.00327
80 3S -0.00150 -0.00009 0.00007 0.00001 -0.00040
81 4PX -0.00273 -0.00023 -0.00048 0.00009 0.00018
82 4PY 0.00103 -0.00026 -0.00007 0.00004 0.00013
83 4PZ -0.00165 -0.00001 0.00038 0.00008 -0.00016
84 5PX 0.00495 -0.00002 0.00008 -0.00009 0.00021
85 5PY 0.00189 0.00061 0.00004 -0.00017 0.00006
86 5PZ -0.00435 -0.00017 0.00004 0.00014 -0.00054
66 67 68 69 70
66 5PX 0.00296
67 5PY -0.00064 0.00071
68 5PZ 0.00000 0.00000 0.00005
69 5 H 1S -0.00319 -0.00057 -0.00164 0.19262
70 2S -0.00516 0.00102 -0.00168 0.12169 0.09325
71 3S -0.00032 0.00022 -0.00022 0.01156 0.00989
72 4PX -0.00054 0.00007 0.00005 -0.00608 -0.00314
73 4PY 0.00010 -0.00019 0.00005 -0.00481 -0.00338
74 4PZ 0.00008 0.00004 0.00005 -0.01149 -0.00608
75 5PX 0.00074 -0.00030 0.00011 -0.01082 -0.00806
76 5PY 0.00042 0.00009 0.00009 -0.00398 -0.00375
77 5PZ 0.00065 -0.00016 0.00028 -0.01990 -0.01503
78 6 H 1S -0.00319 -0.00057 0.00164 -0.02096 -0.04014
79 2S -0.00516 0.00102 0.00168 -0.04014 -0.04363
80 3S -0.00032 0.00022 0.00022 -0.00862 -0.00755
81 4PX -0.00054 0.00007 -0.00005 0.00242 0.00297
82 4PY 0.00010 -0.00019 -0.00005 0.00138 0.00129
83 4PZ -0.00008 -0.00004 0.00005 0.00417 0.00088
84 5PX 0.00074 -0.00030 -0.00011 -0.00020 0.00097
85 5PY 0.00042 0.00009 -0.00009 -0.00051 0.00094
86 5PZ -0.00065 0.00016 0.00028 -0.00691 -0.00756
71 72 73 74 75
71 3S 0.00129
72 4PX -0.00041 0.00038
73 4PY -0.00034 0.00016 0.00021
74 4PZ -0.00045 0.00037 0.00028 0.00086
75 5PX -0.00074 0.00020 0.00037 0.00065 0.00088
76 5PY -0.00048 0.00005 -0.00002 0.00019 0.00023
77 5PZ -0.00162 0.00057 0.00056 0.00100 0.00129
78 6 H 1S -0.00862 0.00242 0.00138 -0.00417 -0.00020
79 2S -0.00755 0.00297 0.00129 -0.00088 0.00097
80 3S -0.00094 0.00034 0.00024 0.00019 0.00041
81 4PX 0.00034 0.00004 -0.00009 0.00007 -0.00020
82 4PY 0.00024 -0.00009 0.00003 0.00007 0.00007
83 4PZ -0.00019 -0.00007 -0.00007 -0.00061 -0.00031
84 5PX 0.00041 -0.00020 0.00007 0.00031 0.00028
85 5PY 0.00016 -0.00004 -0.00012 0.00012 -0.00009
86 5PZ -0.00125 0.00044 0.00021 -0.00014 0.00020
76 77 78 79 80
76 5PY 0.00056
77 5PZ 0.00058 0.00244
78 6 H 1S -0.00051 0.00691 0.19262
79 2S 0.00094 0.00756 0.12169 0.09325
80 3S 0.00016 0.00125 0.01156 0.00989 0.00129
81 4PX -0.00004 -0.00044 -0.00608 -0.00314 -0.00041
82 4PY -0.00012 -0.00021 -0.00481 -0.00338 -0.00034
83 4PZ -0.00012 -0.00014 0.01149 0.00608 0.00045
84 5PX -0.00009 -0.00020 -0.01082 -0.00806 -0.00074
85 5PY 0.00020 -0.00019 -0.00398 -0.00375 -0.00048
86 5PZ 0.00019 0.00129 0.01990 0.01503 0.00162
81 82 83 84 85
81 4PX 0.00038
82 4PY 0.00016 0.00021
83 4PZ -0.00037 -0.00028 0.00086
84 5PX 0.00020 0.00037 -0.00065 0.00088
85 5PY 0.00005 -0.00002 -0.00019 0.00023 0.00056
86 5PZ -0.00057 -0.00056 0.00100 -0.00129 -0.00058
86
86 5PZ 0.00244
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06054
2 2S -0.02051 0.28364
3 3S -0.02469 0.12526 0.11884
4 4S -0.00215 0.00702 0.00313 0.00358
5 5PX 0.00000 0.00000 0.00000 0.00000 0.38367
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 0.06843
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 0.00023
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 S 1S 0.00000 0.00000 0.00000 0.00004 0.00000
25 2S 0.00000 -0.00002 -0.00003 -0.00126 0.00000
26 3S -0.00002 0.00000 0.00086 0.00422 0.00000
27 4S 0.00083 -0.00874 -0.01979 0.00829 0.00000
28 5S 0.00113 -0.00904 -0.01388 -0.00168 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 6PY 0.00000 -0.00024 -0.00169 0.00008 0.00000
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 -0.00022
33 7PY -0.00045 0.01237 0.03438 -0.00197 0.00000
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00131
36 8PY 0.00049 0.00236 0.02971 -0.00417 0.00000
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00020
39 9PY 0.00047 -0.00391 -0.00375 -0.00072 0.00000
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 10D 0 -0.00006 0.00099 0.00095 0.00000 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 10D+2 -0.00024 0.00403 0.00382 -0.00005 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00243
46 11D 0 0.00007 -0.00004 0.00014 -0.00002 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00100 -0.00516 -0.00412 0.00004 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00065
51 3 H 1S 0.00000 -0.00011 -0.00136 0.00164 -0.00022
52 2S 0.00040 -0.00496 -0.01226 0.00237 -0.00476
53 3S 0.00022 -0.00250 -0.00467 0.00027 -0.00010
54 4PX 0.00000 0.00000 -0.00001 0.00004 -0.00001
55 4PY 0.00000 0.00001 0.00015 -0.00002 -0.00001
56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 5PX 0.00019 -0.00203 -0.00358 0.00018 -0.00048
58 5PY 0.00010 -0.00132 -0.00157 0.00000 -0.00146
59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4 H 1S -0.00368 0.04869 0.02963 0.00815 0.12546
61 2S -0.00092 0.02357 0.01985 0.00780 0.04592
62 3S -0.00034 0.00463 0.00907 0.00002 0.00043
63 4PX -0.00096 0.00753 0.00219 0.00012 0.00615
64 4PY -0.00006 0.00045 0.00028 0.00000 0.00141
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 5PX -0.00039 0.00809 0.00475 0.00050 -0.00117
67 5PY 0.00016 -0.00056 -0.00103 0.00005 0.00026
68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 5 H 1S -0.00379 0.05090 0.02348 0.00331 0.02683
70 2S -0.00101 0.02477 0.01368 0.00028 0.01055
71 3S -0.00001 0.00091 0.00074 0.00008 0.00003
72 4PX -0.00020 0.00159 0.00042 0.00003 0.00057
73 4PY -0.00011 0.00088 0.00041 0.00000 0.00043
74 4PZ -0.00068 0.00536 0.00128 0.00005 0.00264
75 5PX -0.00017 0.00241 0.00148 -0.00002 -0.00426
76 5PY 0.00017 -0.00033 -0.00097 0.00002 0.00019
77 5PZ -0.00018 0.00488 0.00200 0.00006 0.00171
78 6 H 1S -0.00379 0.05090 0.02348 0.00331 0.02683
79 2S -0.00101 0.02477 0.01368 0.00028 0.01055
80 3S -0.00001 0.00091 0.00074 0.00008 0.00003
81 4PX -0.00020 0.00159 0.00042 0.00003 0.00057
82 4PY -0.00011 0.00088 0.00041 0.00000 0.00043
83 4PZ -0.00068 0.00536 0.00128 0.00005 0.00264
84 5PX -0.00017 0.00241 0.00148 -0.00002 -0.00426
85 5PY 0.00017 -0.00033 -0.00097 0.00002 0.00019
86 5PZ -0.00018 0.00488 0.00200 0.00006 0.00171
6 7 8 9 10
6 5PY 0.30751
7 5PZ 0.00000 0.38561
8 6PX 0.00000 0.00000 0.04569
9 6PY 0.12423 0.00000 0.00000 0.21616
10 6PZ 0.00000 0.06478 0.00000 0.00000 0.04046
11 7PX 0.00000 0.00000 0.00075 0.00000 0.00000
12 7PY 0.00326 0.00000 0.00000 0.01493 0.00000
13 7PZ 0.00000 -0.00148 0.00000 0.00000 -0.00199
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83 4PZ -0.00023 0.00001 0.00000 -0.00001 0.00001
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85 5PY -0.00201 -0.00303 -0.00005 -0.00001 -0.00026
86 5PZ -0.00049 0.00306 0.00000 -0.00004 0.00100
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52 2S 0.00017 0.00000 0.00000 0.00330 0.00026
53 3S 0.00000 0.00000 0.00000 0.00004 0.00000
54 4PX 0.00029 0.00000 0.00000 0.00091 0.00008
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85 5PY -0.00003 -0.00001 0.00000 -0.00004 0.00001
86 5PZ -0.00003 0.00000 -0.00005 0.00008 0.00003
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48 11D-1 0.00000 0.00000 0.00014
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52 2S 0.00021 0.00000 0.00000 -0.00098 0.00005
53 3S 0.00000 0.00000 0.00000 -0.00002 0.00000
54 4PX 0.00000 0.00000 0.00000 -0.00002 0.00000
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56 4PZ 0.00000 0.00004 0.00000 0.00000 0.00000
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58 5PY 0.00000 0.00000 0.00000 -0.00007 -0.00013
59 5PZ 0.00000 0.00004 -0.00001 0.00000 0.00000
60 4 H 1S -0.00005 0.00000 0.00000 0.00011 0.00030
61 2S 0.00031 0.00000 0.00000 -0.00013 0.00003
62 3S 0.00001 0.00000 0.00000 -0.00006 -0.00002
63 4PX 0.00000 0.00000 0.00000 -0.00005 0.00000
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68 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000
69 5 H 1S -0.00005 0.00014 -0.00087 -0.00088 0.00009
70 2S -0.00007 0.00010 -0.00083 -0.00048 0.00005
71 3S 0.00000 0.00000 -0.00002 0.00001 0.00000
72 4PX 0.00000 -0.00001 -0.00001 -0.00001 0.00000
73 4PY 0.00000 0.00000 -0.00002 -0.00005 0.00001
74 4PZ 0.00000 0.00000 0.00000 -0.00004 0.00000
75 5PX 0.00000 -0.00002 -0.00002 -0.00010 -0.00005
76 5PY 0.00000 0.00000 -0.00002 0.00005 -0.00002
77 5PZ -0.00003 -0.00002 0.00013 -0.00006 0.00001
78 6 H 1S -0.00005 0.00014 -0.00087 -0.00088 0.00009
79 2S -0.00007 0.00010 -0.00083 -0.00048 0.00005
80 3S 0.00000 0.00000 -0.00002 0.00001 0.00000
81 4PX 0.00000 -0.00001 -0.00001 -0.00001 0.00000
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85 5PY 0.00000 0.00000 -0.00002 0.00005 -0.00002
86 5PZ -0.00003 -0.00002 0.00013 -0.00006 0.00001
51 52 53 54 55
51 3 H 1S 0.35931
52 2S 0.09546 0.10350
53 3S 0.00711 0.01115 0.00291
54 4PX 0.00000 0.00000 0.00000 0.00272
55 4PY 0.00000 0.00000 0.00000 0.00000 0.00025
56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 5PX 0.00000 0.00000 0.00000 -0.00005 0.00000
58 5PY 0.00000 0.00000 0.00000 0.00000 -0.00006
59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4 H 1S 0.00001 0.00130 0.00014 0.00000 0.00000
61 2S 0.00139 0.00803 0.00179 0.00007 0.00002
62 3S 0.00042 -0.00081 -0.00077 0.00001 0.00002
63 4PX 0.00000 0.00003 -0.00001 0.00000 0.00000
64 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 5PX 0.00054 0.00188 0.00017 0.00002 0.00001
67 5PY 0.00039 0.00126 0.00027 0.00002 0.00000
68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 5 H 1S -0.00004 -0.00232 -0.00064 0.00000 0.00000
70 2S -0.00253 -0.00930 -0.00181 -0.00006 -0.00005
71 3S -0.00148 -0.00168 -0.00051 -0.00001 -0.00001
72 4PX 0.00000 -0.00002 0.00000 0.00000 0.00000
73 4PY 0.00000 -0.00017 -0.00002 0.00000 0.00000
74 4PZ 0.00000 -0.00006 -0.00001 0.00000 0.00000
75 5PX 0.00027 0.00087 0.00008 0.00000 0.00000
76 5PY -0.00099 -0.00024 0.00002 -0.00003 -0.00003
77 5PZ -0.00028 -0.00073 -0.00006 -0.00001 -0.00001
78 6 H 1S -0.00004 -0.00232 -0.00064 0.00000 0.00000
79 2S -0.00253 -0.00930 -0.00181 -0.00006 -0.00005
80 3S -0.00148 -0.00168 -0.00051 -0.00001 -0.00001
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84 5PX 0.00027 0.00087 0.00008 0.00000 0.00000
85 5PY -0.00099 -0.00024 0.00002 -0.00003 -0.00003
86 5PZ -0.00028 -0.00073 -0.00006 -0.00001 -0.00001
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56 4PZ 0.00069
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58 5PY 0.00000 0.00000 0.00084
59 5PZ 0.00036 0.00000 0.00000 0.00089
60 4 H 1S 0.00000 0.00044 0.00023 0.00000 0.38269
61 2S 0.00000 0.00148 0.00081 0.00000 0.16110
62 3S 0.00000 -0.00030 -0.00004 0.00000 0.00455
63 4PX 0.00000 0.00001 0.00000 0.00000 0.00000
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69 5 H 1S 0.00000 -0.00041 -0.00094 -0.00025 -0.00194
70 2S -0.00008 -0.00078 -0.00141 -0.00082 -0.01567
71 3S -0.00001 -0.00001 -0.00001 -0.00008 -0.00007
72 4PX 0.00000 0.00000 0.00000 0.00000 0.00071
73 4PY 0.00000 -0.00004 -0.00003 -0.00001 -0.00001
74 4PZ 0.00000 -0.00001 -0.00003 0.00000 0.00001
75 5PX 0.00000 -0.00018 0.00014 0.00003 -0.00387
76 5PY -0.00002 0.00014 0.00005 -0.00010 -0.00004
77 5PZ 0.00001 -0.00007 -0.00013 0.00012 -0.00163
78 6 H 1S 0.00000 -0.00041 -0.00094 -0.00025 -0.00194
79 2S -0.00008 -0.00078 -0.00141 -0.00082 -0.01567
80 3S -0.00001 -0.00001 -0.00001 -0.00008 -0.00007
81 4PX 0.00000 0.00000 0.00000 0.00000 0.00071
82 4PY 0.00000 -0.00004 -0.00003 -0.00001 -0.00001
83 4PZ 0.00000 -0.00001 -0.00003 0.00000 0.00001
84 5PX 0.00000 -0.00018 0.00014 0.00003 -0.00387
85 5PY -0.00002 0.00014 0.00005 -0.00010 -0.00004
86 5PZ 0.00001 -0.00007 -0.00013 0.00012 -0.00163
61 62 63 64 65
61 2S 0.17290
62 3S 0.00803 0.00318
63 4PX 0.00000 0.00000 0.00223
64 4PY 0.00000 0.00000 0.00000 0.00035
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00038
66 5PX 0.00000 0.00000 0.00127 0.00000 0.00000
67 5PY 0.00000 0.00000 0.00000 -0.00011 0.00000
68 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00006
69 5 H 1S -0.01356 -0.00080 0.00037 0.00001 0.00035
70 2S -0.03343 -0.00188 -0.00013 0.00002 0.00049
71 3S -0.00163 -0.00015 0.00001 0.00000 0.00002
72 4PX 0.00070 0.00002 0.00008 0.00000 0.00002
73 4PY -0.00002 0.00000 0.00000 0.00000 0.00000
74 4PZ -0.00025 0.00000 0.00005 0.00000 0.00001
75 5PX -0.00475 0.00001 -0.00002 0.00000 0.00006
76 5PY -0.00011 -0.00001 0.00000 -0.00004 0.00000
77 5PZ -0.00245 -0.00004 0.00001 0.00000 -0.00004
78 6 H 1S -0.01356 -0.00080 0.00037 0.00001 0.00035
79 2S -0.03343 -0.00188 -0.00013 0.00002 0.00049
80 3S -0.00163 -0.00015 0.00001 0.00000 0.00002
81 4PX 0.00070 0.00002 0.00008 0.00000 0.00002
82 4PY -0.00002 0.00000 0.00000 0.00000 0.00000
83 4PZ -0.00025 0.00000 0.00005 0.00000 0.00001
84 5PX -0.00475 0.00001 -0.00002 0.00000 0.00006
85 5PY -0.00011 -0.00001 0.00000 -0.00004 0.00000
86 5PZ -0.00245 -0.00004 0.00001 0.00000 -0.00004
66 67 68 69 70
66 5PX 0.00592
67 5PY 0.00000 0.00141
68 5PZ 0.00000 0.00000 0.00010
69 5 H 1S -0.00228 -0.00003 -0.00069 0.38523
70 2S -0.00495 0.00006 -0.00095 0.16668 0.18651
71 3S -0.00012 0.00001 -0.00005 0.00702 0.01400
72 4PX 0.00013 0.00000 -0.00002 0.00000 0.00000
73 4PY 0.00000 -0.00005 0.00000 0.00000 0.00000
74 4PZ -0.00002 0.00000 0.00000 0.00000 0.00000
75 5PX -0.00012 0.00002 -0.00007 0.00000 0.00000
76 5PY -0.00003 0.00008 0.00000 0.00000 0.00000
77 5PZ -0.00040 0.00001 0.00015 0.00000 0.00000
78 6 H 1S -0.00228 -0.00003 -0.00069 -0.00235 -0.01793
79 2S -0.00495 0.00006 -0.00095 -0.01793 -0.04337
80 3S -0.00012 0.00001 -0.00005 -0.00380 -0.00812
81 4PX 0.00013 0.00000 -0.00002 0.00000 0.00000
82 4PY 0.00000 -0.00005 0.00000 0.00000 0.00000
83 4PZ -0.00002 0.00000 0.00000 0.00062 0.00026
84 5PX -0.00012 0.00002 -0.00007 0.00000 0.00000
85 5PY -0.00003 0.00008 0.00000 0.00000 0.00000
86 5PZ -0.00040 0.00001 0.00015 -0.00565 -0.00839
71 72 73 74 75
71 3S 0.00258
72 4PX 0.00000 0.00077
73 4PY 0.00000 0.00000 0.00043
74 4PZ 0.00000 0.00000 0.00000 0.00173
75 5PX 0.00000 0.00019 0.00000 0.00000 0.00175
76 5PY 0.00000 0.00000 -0.00002 0.00000 0.00000
77 5PZ 0.00000 0.00000 0.00000 0.00094 0.00000
78 6 H 1S -0.00380 0.00000 0.00000 0.00062 0.00000
79 2S -0.00812 0.00000 0.00000 0.00026 0.00000
80 3S -0.00158 0.00000 0.00000 -0.00002 0.00000
81 4PX 0.00000 0.00000 0.00000 0.00000 -0.00005
82 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
83 4PZ -0.00002 0.00000 0.00000 0.00014 0.00000
84 5PX 0.00000 -0.00005 0.00000 0.00000 0.00025
85 5PY 0.00000 0.00000 -0.00003 0.00000 0.00000
86 5PZ -0.00055 0.00000 0.00000 0.00006 0.00000
76 77 78 79 80
76 5PY 0.00111
77 5PZ 0.00000 0.00488
78 6 H 1S 0.00000 -0.00565 0.38523
79 2S 0.00000 -0.00839 0.16668 0.18651
80 3S 0.00000 -0.00055 0.00702 0.01400 0.00258
81 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 4PY -0.00003 0.00000 0.00000 0.00000 0.00000
83 4PZ 0.00000 0.00006 0.00000 0.00000 0.00000
84 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
85 5PY 0.00018 0.00000 0.00000 0.00000 0.00000
86 5PZ 0.00000 -0.00071 0.00000 0.00000 0.00000
81 82 83 84 85
81 4PX 0.00077
82 4PY 0.00000 0.00043
83 4PZ 0.00000 0.00000 0.00173
84 5PX 0.00019 0.00000 0.00000 0.00175
85 5PY 0.00000 -0.00002 0.00000 0.00000 0.00111
86 5PZ 0.00000 0.00000 0.00094 0.00000 0.00000
86
86 5PZ 0.00488
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99917 0.99958 0.99958 0.00000
2 2S 0.65224 0.32612 0.32612 0.00000
3 3S 0.37565 0.18782 0.18782 0.00000
4 4S 0.04311 0.02156 0.02156 0.00000
5 5PX 0.70511 0.35255 0.35255 0.00000
6 5PY 0.57661 0.28830 0.28830 0.00000
7 5PZ 0.70756 0.35378 0.35378 0.00000
8 6PX 0.25736 0.12868 0.12868 0.00000
9 6PY 0.39993 0.19996 0.19996 0.00000
10 6PZ 0.24300 0.12150 0.12150 0.00000
11 7PX 0.00581 0.00290 0.00290 0.00000
12 7PY 0.00326 0.00163 0.00163 0.00000
13 7PZ -0.01044 -0.00522 -0.00522 0.00000
14 8D 0 0.01252 0.00626 0.00626 0.00000
15 8D+1 0.00871 0.00435 0.00435 0.00000
16 8D-1 0.01427 0.00713 0.00713 0.00000
17 8D+2 0.01745 0.00872 0.00872 0.00000
18 8D-2 0.00616 0.00308 0.00308 0.00000
19 9D 0 -0.00758 -0.00379 -0.00379 0.00000
20 9D+1 -0.00701 -0.00351 -0.00351 0.00000
21 9D-1 0.00641 0.00320 0.00320 0.00000
22 9D+2 -0.00848 -0.00424 -0.00424 0.00000
23 9D-2 0.00445 0.00222 0.00222 0.00000
24 2 S 1S 2.00013 1.00006 1.00006 0.00000
25 2S 2.00959 1.00479 1.00479 0.00000
26 3S 0.90564 0.45282 0.45282 0.00000
27 4S 0.87752 0.43876 0.43876 0.00000
28 5S -0.00400 -0.00200 -0.00200 0.00000
29 6PX 1.99564 0.99782 0.99782 0.00000
30 6PY 1.99544 0.99772 0.99772 0.00000
31 6PZ 1.99760 0.99880 0.99880 0.00000
32 7PX 0.67844 0.33922 0.33922 0.00000
33 7PY 0.66111 0.33056 0.33056 0.00000
34 7PZ 0.97887 0.48944 0.48944 0.00000
35 8PX 0.50743 0.25371 0.25371 0.00000
36 8PY 0.27681 0.13840 0.13840 0.00000
37 8PZ 0.90637 0.45318 0.45318 0.00000
38 9PX 0.00002 0.00001 0.00001 0.00000
39 9PY -0.01415 -0.00708 -0.00708 0.00000
40 9PZ 0.05643 0.02822 0.02822 0.00000
41 10D 0 0.01392 0.00696 0.00696 0.00000
42 10D+1 0.00046 0.00023 0.00023 0.00000
43 10D-1 0.00674 0.00337 0.00337 0.00000
44 10D+2 0.05507 0.02753 0.02753 0.00000
45 10D-2 0.00935 0.00467 0.00467 0.00000
46 11D 0 0.00172 0.00086 0.00086 0.00000
47 11D+1 0.00062 0.00031 0.00031 0.00000
48 11D-1 -0.00666 -0.00333 -0.00333 0.00000
49 11D+2 -0.01075 -0.00538 -0.00538 0.00000
50 11D-2 0.00197 0.00099 0.00099 0.00000
51 3 H 1S 0.70534 0.35267 0.35267 0.00000
52 2S 0.15300 0.07650 0.07650 0.00000
53 3S 0.00360 0.00180 0.00180 0.00000
54 4PX 0.02125 0.01062 0.01062 0.00000
55 4PY 0.00342 0.00171 0.00171 0.00000
56 4PZ 0.00849 0.00425 0.00425 0.00000
57 5PX -0.01079 -0.00540 -0.00540 0.00000
58 5PY -0.01453 -0.00726 -0.00726 0.00000
59 5PZ 0.02086 0.01043 0.01043 0.00000
60 4 H 1S 0.75440 0.37720 0.37720 0.00000
61 2S 0.29888 0.14944 0.14944 0.00000
62 3S 0.01415 0.00707 0.00707 0.00000
63 4PX 0.02033 0.01017 0.01017 0.00000
64 4PY 0.00509 0.00255 0.00255 0.00000
65 4PZ 0.00562 0.00281 0.00281 0.00000
66 5PX -0.00048 -0.00024 -0.00024 0.00000
67 5PY -0.02289 -0.01145 -0.01145 0.00000
68 5PZ -0.00276 -0.00138 -0.00138 0.00000
69 5 H 1S 0.75781 0.37891 0.37891 0.00000
70 2S 0.30659 0.15330 0.15330 0.00000
71 3S 0.00546 0.00273 0.00273 0.00000
72 4PX 0.00867 0.00433 0.00433 0.00000
73 4PY 0.00566 0.00283 0.00283 0.00000
74 4PZ 0.01630 0.00815 0.00815 0.00000
75 5PX -0.00736 -0.00368 -0.00368 0.00000
76 5PY -0.02036 -0.01018 -0.01018 0.00000
77 5PZ -0.00755 -0.00378 -0.00378 0.00000
78 6 H 1S 0.75781 0.37891 0.37891 0.00000
79 2S 0.30659 0.15330 0.15330 0.00000
80 3S 0.00546 0.00273 0.00273 0.00000
81 4PX 0.00867 0.00433 0.00433 0.00000
82 4PY 0.00566 0.00283 0.00283 0.00000
83 4PZ 0.01630 0.00815 0.00815 0.00000
84 5PX -0.00736 -0.00368 -0.00368 0.00000
85 5PY -0.02036 -0.01018 -0.01018 0.00000
86 5PZ -0.00755 -0.00378 -0.00378 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.589052 0.272337 -0.099250 0.438822 0.402138 0.402138
2 S 0.272337 15.533759 0.320371 -0.126822 -0.049159 -0.049159
3 H -0.099250 0.320371 0.703618 0.019484 -0.026789 -0.026789
4 H 0.438822 -0.126822 0.019484 0.918720 -0.088930 -0.088930
5 H 0.402138 -0.049159 -0.026789 -0.088930 0.962602 -0.134638
6 H 0.402138 -0.049159 -0.026789 -0.088930 -0.134638 0.962602
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 S 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 -0.005237 0.000000
2 S 0.098673 0.000000
3 H 0.109355 0.000000
4 H -0.072343 0.000000
5 H -0.065224 0.000000
6 H -0.065224 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 -0.208028 0.000000
2 S 0.208028 0.000000
Electronic spatial extent (au): <R**2>= 146.0888
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.7912 Y= 1.5292 Z= 0.0000 Tot= 1.7217
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -19.3695 YY= -20.5791 ZZ= -22.9815
XY= -1.3328 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.6072 YY= 0.3976 ZZ= -2.0048
XY= -1.3328 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.9338 YYY= 0.2630 ZZZ= 0.0000 XYY= 1.4505
XXY= 0.0036 XXZ= 0.0000 XZZ= 0.9710 YZZ= 3.0451
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -34.9808 YYYY= -137.1138 ZZZZ= -37.7695 XXXY= -0.9080
XXXZ= 0.0000 YYYX= 0.4974 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -27.9341 XXZZ= -12.9758 YYZZ= -29.5749
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6584
N-N= 5.604592445669D+01 E-N=-1.152059838872D+03 KE= 4.375977579290D+02
Symmetry A' KE= 3.970558274828D+02
Symmetry A" KE= 4.054193044619D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -91.956830 121.179076
2 O -11.267986 16.030087
3 O -8.958340 18.694355
4 O -6.640458 17.576367
5 O -6.639082 17.587110
6 O -6.636911 17.604841
7 O -1.036501 1.655207
8 O -0.868437 1.734090
9 O -0.606748 1.068622
10 O -0.591137 0.971356
11 O -0.526757 1.334396
12 O -0.458712 1.668604
13 O -0.357252 1.694769
14 V 0.034980 0.107938
15 V 0.049723 0.106011
16 V 0.058423 0.084191
17 V 0.062761 0.113336
18 V 0.102844 0.209633
19 V 0.119186 0.202634
20 V 0.138210 0.184840
21 V 0.143557 0.227059
22 V 0.160998 0.232640
23 V 0.162575 0.420892
24 V 0.169970 0.336997
25 V 0.214603 0.802929
26 V 0.247889 1.022830
27 V 0.263313 0.521483
28 V 0.265950 0.618438
29 V 0.283815 0.761306
30 V 0.331410 0.570522
31 V 0.344242 0.584366
32 V 0.373787 0.508646
33 V 0.384116 0.672443
34 V 0.419130 0.673060
35 V 0.439877 0.725603
36 V 0.446993 0.655748
37 V 0.485495 0.747583
38 V 0.493537 0.568315
39 V 0.519126 0.698126
40 V 0.551213 1.026087
41 V 0.553683 0.766365
42 V 0.572158 0.749622
43 V 0.589310 1.003754
44 V 0.607309 0.953306
45 V 0.618538 1.267654
46 V 0.636250 0.919394
47 V 0.642482 0.928886
48 V 0.663817 0.867769
49 V 0.667073 0.843616
50 V 0.692386 1.046761
51 V 0.761164 1.125392
52 V 0.774487 1.154560
53 V 0.930341 2.402021
54 V 0.958891 2.749704
55 V 0.978020 2.399192
56 V 1.028613 2.032597
57 V 1.080562 2.298385
58 V 1.103756 2.245481
59 V 1.162116 2.235432
60 V 1.166551 1.936511
61 V 1.213746 1.897655
62 V 1.231636 2.196206
63 V 1.260565 2.035911
64 V 1.326663 2.350652
65 V 1.398385 2.752315
66 V 1.418457 2.157629
67 V 1.424279 2.264237
68 V 1.665838 3.263783
69 V 1.778683 2.278227
70 V 1.797941 2.332298
71 V 1.870039 2.245230
72 V 1.895214 2.346358
73 V 1.912265 2.380280
74 V 2.054210 2.495571
75 V 2.064167 2.791966
76 V 2.104659 2.645636
77 V 2.203508 3.049234
78 V 2.211831 3.036747
79 V 2.221543 3.185452
80 V 2.391000 3.553498
81 V 2.436763 3.130972
82 V 2.507678 2.972749
83 V 2.542560 3.068168
84 V 2.827350 4.162030
85 V 2.916824 4.435308
86 V 2.941748 4.417159
Total kinetic energy from orbitals= 4.375977579290D+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 S(33) 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 S(33) 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 Thu Apr 4 18:24:08 2019, MaxMem= 13421772800 cpu: 5.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H4S1\LOOS\04-Apr-20
19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\S,1,1.82939
003\H,2,1.34584251,1,97.1035912\H,1,1.09139903,2,106.02325623,3,180.,0
\X,1,1.,2,129.48465195,3,0.,0\H,1,1.09069821,5,55.21415843,2,90.,0\H,1
,1.09069821,5,55.21415843,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A
'\HF=-437.7302656\MP2=-438.032415\MP3=-438.0641973\PUHF=-437.7302656\P
MP2-0=-438.032415\MP4SDQ=-438.0674329\CCSD=-438.0675735\CCSD(T)=-438.0
781673\RMSD=8.073e-09\PG=CS [SG(C1H2S1),X(H2)]\\@
WHEN HAVING A MEETING OF THE MINDS,
MAKE SURE YOU HAVE THE EQUIPMENT FOR IT.
Job cpu time: 0 days 1 hours 15 minutes 7.9 seconds.
File lengths (MBytes): RWF= 183 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 18:24:08 2019.
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