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srDFT_G2/G09/Large_core/Molecules/vtz/CH3SH.out
eginer 429b6f404d re-added Large_core
2019-03-28 15:06:14 +01:00

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Entering Gaussian System, Link 0=g09
Input=CH3SH.inp
Output=CH3SH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189787.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189788.
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
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 17:40:21 2019, MaxMem= 0 cpu: 0.0
(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 Tue Mar 26 17:40:22 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 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 Tue Mar 26 17:40:22 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 16 primitive shells out of 118 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000
0.8236000000D+04 0.5419783203D-03
0.1235000000D+04 0.4192873817D-02
0.2808000000D+03 0.2152216205D-01
0.7927000000D+02 0.8353432195D-01
0.2559000000D+02 0.2395828457D+00
0.8997000000D+01 0.4428528419D+00
0.3319000000D+01 0.3517995618D+00
Atom C1 Shell 2 S 6 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000
0.2808000000D+03 -0.5949224937D-04
0.7927000000D+02 -0.1148158310D-02
0.2559000000D+02 -0.1001913745D-01
0.8997000000D+01 -0.6121949230D-01
0.3319000000D+01 -0.1732698541D+00
0.3643000000D+00 0.1072915192D+01
Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000
0.9059000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 -0.090635670085 2.193060453655 0.000000000000
0.1285000000D+00 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 -0.090635670085 2.193060453655 0.000000000000
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C1 Shell 6 P 1 bf 8 - 10 -0.090635670085 2.193060453655 0.000000000000
0.3827000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 -0.090635670085 2.193060453655 0.000000000000
0.1209000000D+00 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 -0.090635670085 2.193060453655 0.000000000000
0.1097000000D+01 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 -0.090635670085 2.193060453655 0.000000000000
0.3180000000D+00 0.1000000000D+01
Atom C1 Shell 10 F 1 bf 24 - 30 -0.090635670085 2.193060453655 0.000000000000
0.7610000000D+00 0.1000000000D+01
Atom S2 Shell 11 S 11 bf 31 - 31 -0.090635670085 -1.263985693276 0.000000000000
0.3741000000D+06 0.5425113228D-04
0.5605000000D+05 0.4211790315D-03
0.1276000000D+05 0.2208660086D-02
0.3615000000D+04 0.9199598750D-02
0.1183000000D+04 0.3213735190D-01
0.4288000000D+03 0.9474510879D-01
0.1678000000D+03 0.2238325198D+00
0.6947000000D+02 0.3748153925D+00
0.2984000000D+02 0.3296923919D+00
0.1272000000D+02 0.8466651172D-01
0.5244000000D+01 -0.1203631365D-02
Atom S2 Shell 12 S 9 bf 32 - 32 -0.090635670085 -1.263985693276 0.000000000000
0.3615000000D+04 -0.6417861173D-05
0.1183000000D+04 -0.1906784738D-03
0.4288000000D+03 -0.1488973130D-02
0.1678000000D+03 -0.1015373592D-01
0.6947000000D+02 -0.4321086128D-01
0.2984000000D+02 -0.1051992395D+00
0.1272000000D+02 0.3204684289D-01
0.5244000000D+01 0.5225213045D+00
0.2219000000D+01 0.5465588535D+00
Atom S2 Shell 13 S 8 bf 33 - 33 -0.090635670085 -1.263985693276 0.000000000000
0.1183000000D+04 0.4301058736D-05
0.1678000000D+03 0.2119665796D-03
0.6947000000D+02 0.8527390273D-03
0.2984000000D+02 0.4419341710D-02
0.1272000000D+02 -0.1086181378D-02
0.5244000000D+01 -0.7362011711D-01
0.2219000000D+01 -0.3499851706D+00
0.3490000000D+00 0.1160022394D+01
Atom S2 Shell 14 S 1 bf 34 - 34 -0.090635670085 -1.263985693276 0.000000000000
0.7767000000D+00 0.1000000000D+01
Atom S2 Shell 15 S 1 bf 35 - 35 -0.090635670085 -1.263985693276 0.000000000000
0.1322000000D+00 0.1000000000D+01
Atom S2 Shell 16 P 6 bf 36 - 38 -0.090635670085 -1.263985693276 0.000000000000
0.5744000000D+03 0.2495012134D-02
0.1358000000D+03 0.1985550782D-01
0.4319000000D+02 0.9117959218D-01
0.1587000000D+02 0.2622309055D+00
0.6208000000D+01 0.4468316811D+00
0.2483000000D+01 0.3655010168D+00
Atom S2 Shell 17 P 6 bf 39 - 41 -0.090635670085 -1.263985693276 0.000000000000
0.1358000000D+03 -0.7091748681D-05
0.4319000000D+02 -0.1065836619D-02
0.1587000000D+02 -0.5910788532D-02
0.6208000000D+01 -0.2268816359D-01
0.2483000000D+01 -0.1079400613D-01
0.3229000000D+00 0.1005933734D+01
Atom S2 Shell 18 P 1 bf 42 - 44 -0.090635670085 -1.263985693276 0.000000000000
0.8688000000D+00 0.1000000000D+01
Atom S2 Shell 19 P 1 bf 45 - 47 -0.090635670085 -1.263985693276 0.000000000000
0.1098000000D+00 0.1000000000D+01
Atom S2 Shell 20 D 1 bf 48 - 52 -0.090635670085 -1.263985693276 0.000000000000
0.2690000000D+00 0.1000000000D+01
Atom S2 Shell 21 D 1 bf 53 - 57 -0.090635670085 -1.263985693276 0.000000000000
0.8190000000D+00 0.1000000000D+01
Atom S2 Shell 22 F 1 bf 58 - 64 -0.090635670085 -1.263985693276 0.000000000000
0.5570000000D+00 0.1000000000D+01
Atom H3 Shell 23 S 3 bf 65 - 65 2.433116402610 -1.578496271018 0.000000000000
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 24 S 1 bf 66 - 66 2.433116402610 -1.578496271018 0.000000000000
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 25 S 1 bf 67 - 67 2.433116402610 -1.578496271018 0.000000000000
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 26 P 1 bf 68 - 70 2.433116402610 -1.578496271018 0.000000000000
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 27 P 1 bf 71 - 73 2.433116402610 -1.578496271018 0.000000000000
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 28 D 1 bf 74 - 78 2.433116402610 -1.578496271018 0.000000000000
0.1057000000D+01 0.1000000000D+01
Atom H4 Shell 29 S 3 bf 79 - 79 -2.072954395657 2.762352079608 0.000000000000
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H4 Shell 30 S 1 bf 80 - 80 -2.072954395657 2.762352079608 0.000000000000
0.3258000000D+00 0.1000000000D+01
Atom H4 Shell 31 S 1 bf 81 - 81 -2.072954395657 2.762352079608 0.000000000000
0.1027000000D+00 0.1000000000D+01
Atom H4 Shell 32 P 1 bf 82 - 84 -2.072954395657 2.762352079608 0.000000000000
0.1407000000D+01 0.1000000000D+01
Atom H4 Shell 33 P 1 bf 85 - 87 -2.072954395657 2.762352079608 0.000000000000
0.3880000000D+00 0.1000000000D+01
Atom H4 Shell 34 D 1 bf 88 - 92 -2.072954395657 2.762352079608 0.000000000000
0.1057000000D+01 0.1000000000D+01
Atom H5 Shell 35 S 3 bf 93 - 93 0.816911367463 2.940776280946 1.692778433249
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H5 Shell 36 S 1 bf 94 - 94 0.816911367463 2.940776280946 1.692778433249
0.3258000000D+00 0.1000000000D+01
Atom H5 Shell 37 S 1 bf 95 - 95 0.816911367463 2.940776280946 1.692778433249
0.1027000000D+00 0.1000000000D+01
Atom H5 Shell 38 P 1 bf 96 - 98 0.816911367463 2.940776280946 1.692778433249
0.1407000000D+01 0.1000000000D+01
Atom H5 Shell 39 P 1 bf 99 - 101 0.816911367463 2.940776280946 1.692778433249
0.3880000000D+00 0.1000000000D+01
Atom H5 Shell 40 D 1 bf 102 - 106 0.816911367463 2.940776280946 1.692778433249
0.1057000000D+01 0.1000000000D+01
Atom H6 Shell 41 S 3 bf 107 - 107 0.816911367463 2.940776280946 -1.692778433249
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H6 Shell 42 S 1 bf 108 - 108 0.816911367463 2.940776280946 -1.692778433249
0.3258000000D+00 0.1000000000D+01
Atom H6 Shell 43 S 1 bf 109 - 109 0.816911367463 2.940776280946 -1.692778433249
0.1027000000D+00 0.1000000000D+01
Atom H6 Shell 44 P 1 bf 110 - 112 0.816911367463 2.940776280946 -1.692778433249
0.1407000000D+01 0.1000000000D+01
Atom H6 Shell 45 P 1 bf 113 - 115 0.816911367463 2.940776280946 -1.692778433249
0.3880000000D+00 0.1000000000D+01
Atom H6 Shell 46 D 1 bf 116 - 120 0.816911367463 2.940776280946 -1.692778433249
0.1057000000D+01 0.1000000000D+01
There are 88 symmetry adapted cartesian basis functions of A' symmetry.
There are 46 symmetry adapted cartesian basis functions of A" symmetry.
There are 77 symmetry adapted basis functions of A' symmetry.
There are 43 symmetry adapted basis functions of A" symmetry.
120 basis functions, 214 primitive gaussians, 134 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 Tue Mar 26 17:40:22 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 120 RedAO= T EigKep= 1.79D-03 NBF= 77 43
NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 77 43
Leave Link 302 at Tue Mar 26 17:40:22 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 17:40:23 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -437.525842947718
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") (A') (A') (A') (A') (A") (A") (A')
(A") (A') (A') (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 Tue Mar 26 17:40:23 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
IVT= 74374 IEndB= 74374 NGot= 33554432 MDV= 33514789
LenX= 33514789 LenY= 33496392
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
E= -437.636844254376
DIIS: error= 5.13D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -437.636844254376 IErMin= 1 ErrMin= 5.13D-02
ErrMax= 5.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-01 BMatP= 2.33D-01
IDIUse=3 WtCom= 4.87D-01 WtEn= 5.13D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.577 Goal= None Shift= 0.000
GapD= 0.577 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.34D-03 MaxDP=6.65D-02 OVMax= 1.30D-01
Cycle 2 Pass 0 IDiag 1:
RMSU= 2.34D-03 CP: 1.00D+00
E= -437.733906298725 Delta-E= -0.097062044349 Rises=F Damp=F
DIIS: error= 1.78D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -437.733906298725 IErMin= 2 ErrMin= 1.78D-02
ErrMax= 1.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-02 BMatP= 2.33D-01
IDIUse=3 WtCom= 8.22D-01 WtEn= 1.78D-01
Coeff-Com: 0.174D+00 0.826D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.143D+00 0.857D+00
Gap= 0.490 Goal= None Shift= 0.000
RMSDP=8.31D-04 MaxDP=2.85D-02 DE=-9.71D-02 OVMax= 5.15D-02
Cycle 3 Pass 0 IDiag 1:
RMSU= 5.87D-04 CP: 1.01D+00 7.50D-01
E= -437.753962473054 Delta-E= -0.020056174329 Rises=F Damp=F
DIIS: error= 4.73D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -437.753962473054 IErMin= 3 ErrMin= 4.73D-03
ErrMax= 4.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 2.32D-02
IDIUse=3 WtCom= 9.53D-01 WtEn= 4.73D-02
Coeff-Com: -0.182D-01 0.203D+00 0.815D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.173D-01 0.194D+00 0.824D+00
Gap= 0.483 Goal= None Shift= 0.000
RMSDP=2.36D-04 MaxDP=7.78D-03 DE=-2.01D-02 OVMax= 1.53D-02
Cycle 4 Pass 0 IDiag 1:
RMSU= 1.31D-04 CP: 1.01D+00 8.21D-01 8.20D-01
E= -437.756193303408 Delta-E= -0.002230830354 Rises=F Damp=F
DIIS: error= 5.28D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -437.756193303408 IErMin= 4 ErrMin= 5.28D-04
ErrMax= 5.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 2.14D-03
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.28D-03
Coeff-Com: -0.423D-03-0.399D-01-0.639D-01 0.110D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.420D-03-0.397D-01-0.635D-01 0.110D+01
Gap= 0.481 Goal= None Shift= 0.000
RMSDP=4.40D-05 MaxDP=8.20D-04 DE=-2.23D-03 OVMax= 2.64D-03
Cycle 5 Pass 0 IDiag 1:
RMSU= 3.05D-05 CP: 1.01D+00 8.23D-01 8.55D-01 1.18D+00
E= -437.756240189124 Delta-E= -0.000046885716 Rises=F Damp=F
DIIS: error= 1.26D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -437.756240189124 IErMin= 5 ErrMin= 1.26D-04
ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 2.39D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03
Coeff-Com: 0.796D-03-0.101D-01-0.419D-01-0.903D-01 0.114D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.795D-03-0.101D-01-0.418D-01-0.902D-01 0.114D+01
Gap= 0.481 Goal= None Shift= 0.000
RMSDP=1.71D-05 MaxDP=4.67D-04 DE=-4.69D-05 OVMax= 8.89D-04
Cycle 6 Pass 0 IDiag 1:
RMSU= 6.05D-06 CP: 1.01D+00 8.24D-01 8.60D-01 1.28D+00 1.29D+00
E= -437.756244221647 Delta-E= -0.000004032523 Rises=F Damp=F
DIIS: error= 2.39D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -437.756244221647 IErMin= 6 ErrMin= 2.39D-05
ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-08 BMatP= 1.45D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.113D-03 0.173D-02 0.338D-02-0.386D-01-0.852D-01 0.112D+01
Coeff: 0.113D-03 0.173D-02 0.338D-02-0.386D-01-0.852D-01 0.112D+01
Gap= 0.481 Goal= None Shift= 0.000
RMSDP=4.32D-06 MaxDP=8.16D-05 DE=-4.03D-06 OVMax= 1.99D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 7 Pass 1 IDiag 1:
E= -437.756243622605 Delta-E= 0.000000599043 Rises=F Damp=F
DIIS: error= 6.21D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -437.756243622605 IErMin= 1 ErrMin= 6.21D-06
ErrMax= 6.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-09 BMatP= 4.05D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.481 Goal= None Shift= 0.000
RMSDP=4.32D-06 MaxDP=8.16D-05 DE= 5.99D-07 OVMax= 4.61D-05
Cycle 8 Pass 1 IDiag 1:
RMSU= 9.36D-07 CP: 1.00D+00
E= -437.756243633994 Delta-E= -0.000000011390 Rises=F Damp=F
DIIS: error= 2.42D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -437.756243633994 IErMin= 2 ErrMin= 2.42D-06
ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-10 BMatP= 4.05D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.415D+00 0.142D+01
Coeff: -0.415D+00 0.142D+01
Gap= 0.481 Goal= None Shift= 0.000
RMSDP=5.79D-07 MaxDP=1.25D-05 DE=-1.14D-08 OVMax= 3.34D-05
Cycle 9 Pass 1 IDiag 1:
RMSU= 1.72D-07 CP: 1.00D+00 1.59D+00
E= -437.756243636990 Delta-E= -0.000000002995 Rises=F Damp=F
DIIS: error= 8.24D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -437.756243636990 IErMin= 3 ErrMin= 8.24D-07
ErrMax= 8.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-11 BMatP= 7.60D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.160D+00 0.123D+00 0.104D+01
Coeff: -0.160D+00 0.123D+00 0.104D+01
Gap= 0.481 Goal= None Shift= 0.000
RMSDP=1.79D-07 MaxDP=3.61D-06 DE=-3.00D-09 OVMax= 1.12D-05
Cycle 10 Pass 1 IDiag 1:
RMSU= 5.13D-08 CP: 1.00D+00 1.77D+00 1.21D+00
E= -437.756243637259 Delta-E= -0.000000000270 Rises=F Damp=F
DIIS: error= 1.88D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -437.756243637259 IErMin= 4 ErrMin= 1.88D-07
ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 8.00D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.484D-01-0.101D+00-0.146D+00 0.120D+01
Coeff: 0.484D-01-0.101D+00-0.146D+00 0.120D+01
Gap= 0.481 Goal= None Shift= 0.000
RMSDP=3.33D-08 MaxDP=7.18D-07 DE=-2.70D-10 OVMax= 2.73D-06
Cycle 11 Pass 1 IDiag 1:
RMSU= 1.23D-08 CP: 1.00D+00 1.79D+00 1.32D+00 1.29D+00
E= -437.756243637266 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 7.17D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -437.756243637266 IErMin= 5 ErrMin= 7.17D-08
ErrMax= 7.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-13 BMatP= 3.23D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.140D-01-0.166D-01-0.805D-01 0.104D+00 0.980D+00
Coeff: 0.140D-01-0.166D-01-0.805D-01 0.104D+00 0.980D+00
Gap= 0.481 Goal= None Shift= 0.000
RMSDP=6.72D-09 MaxDP=1.42D-07 DE=-6.48D-12 OVMax= 4.02D-07
SCF Done: E(ROHF) = -437.756243637 A.U. after 11 cycles
NFock= 11 Conv=0.67D-08 -V/T= 2.0002
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 4.376488788218D+02 PE=-1.152263017595D+03 EE= 2.208119706787D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 17:40:37 2019, MaxMem= 33554432 cpu: 12.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+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 4.84D-04
Largest core mixing into a valence orbital is 9.41D-05
Largest valence mixing into a core orbital is 4.84D-04
Largest core mixing into a valence orbital is 9.41D-05
Range of M.O.s used for correlation: 7 120
NBasis= 120 NAE= 13 NBE= 13 NFC= 6 NFV= 0
NROrb= 114 NOA= 7 NOB= 7 NVA= 107 NVB= 107
**** Warning!!: The largest alpha MO coefficient is 0.11691385D+02
**** Warning!!: The largest beta MO coefficient is 0.11691385D+02
Singles contribution to E2= -0.4647979376D-13
Leave Link 801 at Tue Mar 26 17:40:39 2019, MaxMem= 33554432 cpu: 1.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 32966571
LASXX= 2487893 LTotXX= 2487893 LenRXX= 5057072
LTotAB= 2569179 MaxLAS= 5996970 LenRXY= 0
NonZer= 7544965 LenScr= 11796480 LnRSAI= 5996970
LnScr1= 9437184 LExtra= 0 Total= 32287706
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 7 LenV= 32966571
LASXX= 2487893 LTotXX= 2487893 LenRXX= 4751247
LTotAB= 2263354 MaxLAS= 5996970 LenRXY= 0
NonZer= 7239140 LenScr= 11534336 LnRSAI= 5996970
LnScr1= 9437184 LExtra= 0 Total= 31719737
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1533888682D-01 E2= -0.3881406566D-01
alpha-beta T2 = 0.1005388234D+00 E2= -0.2858156859D+00
beta-beta T2 = 0.1533888682D-01 E2= -0.3881406566D-01
ANorm= 0.1063586666D+01
E2 = -0.3634438172D+00 EUMP2 = -0.43811968745447D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.43775624364D+03 E(PMP2)= -0.43811968745D+03
Leave Link 804 at Tue Mar 26 17:40:50 2019, MaxMem= 33554432 cpu: 10.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
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.
Would need an additional 6310330 words for in-memory AO integral storage.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T ISym2E=-1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
MP4(R+Q)= 0.41959833D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.0474141D-01 conv= 1.00D-05.
RLE energy= -0.3539992620
E3= -0.32263301D-01 EROMP3= -0.43815195076D+03
E4(SDQ)= -0.17879756D-02 ROMP4(SDQ)= -0.43815373873D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.35374729 E(Corr)= -438.10999092
NORM(A)= 0.10597879D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 4.7112041D-01 conv= 1.00D-05.
RLE energy= -0.3620976023
DE(Corr)= -0.38543341 E(CORR)= -438.14167705 Delta=-3.17D-02
NORM(A)= 0.10627635D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 3.7970226D-01 conv= 1.00D-05.
RLE energy= -0.3818691326
DE(Corr)= -0.38771317 E(CORR)= -438.14395681 Delta=-2.28D-03
NORM(A)= 0.10714051D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 1.7669623D-01 conv= 1.00D-05.
RLE energy= -0.3957236017
DE(Corr)= -0.39269043 E(CORR)= -438.14893406 Delta=-4.98D-03
NORM(A)= 0.10788935D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 1.7504700D-02 conv= 1.00D-05.
RLE energy= -0.3974612109
DE(Corr)= -0.39670621 E(CORR)= -438.15294984 Delta=-4.02D-03
NORM(A)= 0.10799517D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 4.7866413D-03 conv= 1.00D-05.
RLE energy= -0.3970814770
DE(Corr)= -0.39717983 E(CORR)= -438.15342347 Delta=-4.74D-04
NORM(A)= 0.10797565D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 7.3705290D-04 conv= 1.00D-05.
RLE energy= -0.3970821257
DE(Corr)= -0.39708105 E(CORR)= -438.15332469 Delta= 9.88D-05
NORM(A)= 0.10797610D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 2.5606774D-04 conv= 1.00D-05.
RLE energy= -0.3970829403
DE(Corr)= -0.39708377 E(CORR)= -438.15332740 Delta=-2.71D-06
NORM(A)= 0.10797604D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 8.0757411D-05 conv= 1.00D-05.
RLE energy= -0.3970824087
DE(Corr)= -0.39708230 E(CORR)= -438.15332594 Delta= 1.46D-06
NORM(A)= 0.10797603D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 2.9168762D-05 conv= 1.00D-05.
RLE energy= -0.3970824570
DE(Corr)= -0.39708244 E(CORR)= -438.15332608 Delta=-1.37D-07
NORM(A)= 0.10797603D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 9.8562131D-06 conv= 1.00D-05.
RLE energy= -0.3970824494
DE(Corr)= -0.39708242 E(CORR)= -438.15332606 Delta= 1.96D-08
NORM(A)= 0.10797604D+01
CI/CC converged in 11 iterations to DelEn= 1.96D-08 Conv= 1.00D-07 ErrA1= 9.86D-06 Conv= 1.00D-05
Largest amplitude= 3.72D-02
Time for triples= 222.30 seconds.
T4(CCSD)= -0.15893058D-01
T5(CCSD)= 0.30883226D-03
CCSD(T)= -0.43816891028D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 18:08:08 2019, MaxMem= 33554432 cpu: 311.0
(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") (A') (A') (A') (A') (A") (A") (A')
(A") (A') (A') (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 -- -91.95071 -11.25967 -8.95246 -6.63379 -6.63279
Alpha occ. eigenvalues -- -6.63176 -1.03290 -0.86558 -0.60550 -0.59061
Alpha occ. eigenvalues -- -0.52552 -0.45723 -0.35658
Alpha virt. eigenvalues -- 0.12417 0.16157 0.20591 0.20654 0.21114
Alpha virt. eigenvalues -- 0.35025 0.36529 0.38506 0.38733 0.43578
Alpha virt. eigenvalues -- 0.45796 0.51093 0.52716 0.55354 0.57067
Alpha virt. eigenvalues -- 0.62697 0.63156 0.64552 0.65213 0.78425
Alpha virt. eigenvalues -- 0.88056 0.90233 0.91680 1.00494 1.03552
Alpha virt. eigenvalues -- 1.08672 1.10863 1.16440 1.17357 1.23244
Alpha virt. eigenvalues -- 1.26354 1.27737 1.34715 1.44482 1.47400
Alpha virt. eigenvalues -- 1.51697 1.51868 1.54381 1.77380 1.84202
Alpha virt. eigenvalues -- 1.89926 1.91303 1.93448 1.95388 2.00519
Alpha virt. eigenvalues -- 2.08200 2.14244 2.16064 2.21004 2.25460
Alpha virt. eigenvalues -- 2.28241 2.36276 2.53996 2.55051 2.57679
Alpha virt. eigenvalues -- 2.62399 2.75992 2.86109 2.99271 3.04843
Alpha virt. eigenvalues -- 3.06635 3.10768 3.23511 3.26857 3.34946
Alpha virt. eigenvalues -- 3.36059 3.37041 3.39496 3.58861 3.59976
Alpha virt. eigenvalues -- 3.60593 3.66353 3.70933 3.73997 3.77133
Alpha virt. eigenvalues -- 3.83936 3.88300 3.88345 3.97487 4.05612
Alpha virt. eigenvalues -- 4.08206 4.09015 4.16947 4.27577 4.29452
Alpha virt. eigenvalues -- 4.29721 4.35913 4.36734 4.40890 4.42843
Alpha virt. eigenvalues -- 4.44034 4.56344 4.68844 4.95171 5.04961
Alpha virt. eigenvalues -- 5.05492 5.27776 5.36428 5.39204 5.47367
Alpha virt. eigenvalues -- 5.55005 5.55946 5.57888 5.97500 6.17816
Alpha virt. eigenvalues -- 6.19848 13.17189
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -91.95071 -11.25967 -8.95246 -6.63379 -6.63279
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6 5PY -0.00001 -0.00073 -0.00006 -0.00001 -0.00002
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9 6PY 0.00006 0.00200 -0.00084 0.00170 -0.00177
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30 10F-3 0.00000 0.00021 -0.00005 0.00015 -0.00012
31 2 S 1S 0.99924 0.00001 -0.27687 0.00026 0.00173
32 2S 0.00326 0.00021 0.98601 -0.00148 -0.00749
33 3S 0.00037 0.00062 -0.00859 -0.00070 -0.00009
34 4S -0.00071 -0.00041 0.06998 0.00038 0.00203
35 5S -0.00007 0.00061 0.00265 0.00166 -0.00340
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37 6PY 0.00006 -0.00001 0.00364 -0.59519 0.76658
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41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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43 8PY -0.00005 -0.00014 0.00122 -0.03967 0.04971
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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46 9PY -0.00002 0.00019 0.00026 -0.00008 -0.00013
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63 12F+3 0.00001 0.00002 0.00008 0.00002 0.00022
64 12F-3 -0.00001 -0.00010 -0.00002 -0.00029 0.00007
65 3 H 1S 0.00000 0.00003 0.00026 0.00038 0.00014
66 2S -0.00009 -0.00018 0.00055 0.00264 0.00102
67 3S 0.00002 -0.00012 -0.00046 -0.00038 -0.00023
68 4PX 0.00000 0.00001 0.00001 0.00020 0.00013
69 4PY 0.00000 0.00002 0.00001 -0.00003 -0.00001
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78 6D-2 0.00000 0.00005 0.00000 0.00004 0.00006
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80 2S -0.00002 -0.00098 0.00035 -0.00038 -0.00043
81 3S 0.00000 -0.00076 0.00003 0.00074 0.00009
82 4PX 0.00000 -0.00029 0.00001 -0.00003 0.00002
83 4PY 0.00000 0.00009 0.00004 -0.00003 0.00002
84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
85 5PX -0.00001 -0.00044 0.00020 -0.00040 -0.00014
86 5PY 0.00000 0.00012 -0.00009 -0.00039 -0.00011
87 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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94 2S -0.00001 -0.00116 0.00002 0.00069 0.00004
95 3S 0.00001 -0.00087 -0.00016 0.00017 -0.00016
96 4PX 0.00000 0.00013 -0.00001 0.00003 -0.00001
97 4PY 0.00000 0.00012 0.00000 -0.00002 0.00003
98 4PZ 0.00000 0.00025 -0.00001 0.00001 -0.00002
99 5PX 0.00000 0.00021 0.00000 -0.00009 -0.00001
100 5PY 0.00000 0.00023 0.00013 -0.00011 0.00024
101 5PZ 0.00001 0.00044 -0.00003 -0.00015 -0.00031
102 6D 0 0.00000 -0.00013 0.00003 -0.00001 0.00011
103 6D+1 0.00000 -0.00015 0.00001 -0.00003 0.00002
104 6D-1 0.00000 -0.00015 -0.00002 0.00000 -0.00004
105 6D+2 0.00000 -0.00001 0.00004 -0.00005 0.00005
106 6D-2 0.00000 -0.00007 -0.00001 0.00006 0.00001
107 6 H 1S 0.00000 0.00017 0.00002 -0.00007 0.00005
108 2S -0.00001 -0.00116 0.00002 0.00069 0.00004
109 3S 0.00001 -0.00087 -0.00016 0.00017 -0.00016
110 4PX 0.00000 0.00013 -0.00001 0.00003 -0.00001
111 4PY 0.00000 0.00012 0.00000 -0.00002 0.00003
112 4PZ 0.00000 -0.00025 0.00001 -0.00001 0.00002
113 5PX 0.00000 0.00021 0.00000 -0.00009 -0.00001
114 5PY 0.00000 0.00023 0.00013 -0.00011 0.00024
115 5PZ -0.00001 -0.00044 0.00003 0.00015 0.00031
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117 6D+1 0.00000 0.00015 -0.00001 0.00003 -0.00002
118 6D-1 0.00000 0.00015 0.00002 0.00000 0.00004
119 6D+2 0.00000 -0.00001 0.00004 -0.00005 0.00005
120 6D-2 0.00000 -0.00007 -0.00001 0.00006 0.00001
6 7 8 9 10
O O O O O
Eigenvalues -- -6.63176 -1.03290 -0.86558 -0.60550 -0.59061
1 1 C 1S 0.00000 -0.13424 0.11513 -0.00622 0.00000
2 2S 0.00000 0.32821 -0.28480 0.01597 0.00000
3 3S 0.00000 0.06660 -0.06126 0.00464 0.00000
4 4S 0.00000 0.11023 -0.15098 0.01480 0.00000
5 5PX 0.00000 -0.00105 0.00740 0.19633 0.00000
6 5PY 0.00000 -0.02114 -0.06860 0.05721 0.00000
7 5PZ -0.00002 0.00000 0.00000 0.00000 0.23360
8 6PX 0.00000 -0.00192 0.00940 0.24111 0.00000
9 6PY 0.00000 -0.03674 -0.08948 0.07799 0.00000
10 6PZ 0.00005 0.00000 0.00000 0.00000 0.28645
11 7PX 0.00000 0.00082 0.00121 0.11229 0.00000
12 7PY 0.00000 0.00068 -0.02798 0.03513 0.00000
13 7PZ 0.00033 0.00000 0.00000 0.00000 0.12465
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16 8D-1 -0.00002 0.00000 0.00000 0.00000 0.00891
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18 8D-2 0.00000 0.00012 -0.00106 0.00487 0.00000
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21 9D-1 -0.00063 0.00000 0.00000 0.00000 0.00153
22 9D+2 0.00000 -0.00453 -0.01363 0.00126 0.00000
23 9D-2 0.00000 0.00000 -0.00189 -0.00457 0.00000
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25 10F+1 0.00000 0.00391 -0.00420 -0.00019 0.00000
26 10F-1 0.00000 0.00457 -0.00180 -0.00067 0.00000
27 10F+2 0.00002 0.00000 0.00000 0.00000 -0.00161
28 10F-2 -0.00004 0.00000 0.00000 0.00000 0.00027
29 10F+3 0.00000 -0.00166 0.00094 -0.00237 0.00000
30 10F-3 0.00000 0.00489 -0.00165 -0.00092 0.00000
31 2 S 1S 0.00000 0.04980 0.05148 -0.01050 0.00000
32 2S 0.00000 -0.18739 -0.19665 0.04000 0.00000
33 3S 0.00000 0.36695 0.38469 -0.08345 0.00000
34 4S 0.00000 0.03997 0.04777 -0.01284 0.00000
35 5S 0.00000 0.19394 0.24384 -0.07765 0.00000
36 6PX 0.00000 -0.01564 -0.03350 -0.09976 0.00000
37 6PY 0.00000 -0.03949 0.02835 0.02790 0.00000
38 6PZ 0.97198 0.00000 0.00000 0.00000 -0.05399
39 7PX 0.00000 0.02001 0.05567 0.20308 0.00000
40 7PY 0.00000 0.07548 -0.05661 -0.05583 0.00000
41 7PZ -0.00500 0.00000 0.00000 0.00000 0.11764
42 8PX 0.00000 0.01095 0.02505 0.08330 0.00000
43 8PY 0.00000 0.02843 -0.02489 -0.02195 0.00000
44 8PZ 0.05998 0.00000 0.00000 0.00000 0.04634
45 9PX 0.00000 0.00234 0.00686 0.07135 0.00000
46 9PY 0.00000 0.01450 -0.01427 -0.00828 0.00000
47 9PZ 0.00143 0.00000 0.00000 0.00000 0.04673
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50 10D-1 -0.00058 0.00000 0.00000 0.00000 0.01580
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52 10D-2 0.00000 0.00067 -0.00154 0.01182 0.00000
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64 12F-3 0.00000 -0.00643 -0.00229 0.00008 0.00000
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66 2S 0.00000 0.06835 0.11229 0.12452 0.00000
67 3S 0.00000 0.00767 0.02516 0.04675 0.00000
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106 6D-2 -0.00003 0.00035 -0.00012 -0.00001 0.00138
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108 2S -0.00014 0.06345 -0.08072 0.12028 -0.21725
109 3S 0.00032 0.00540 -0.01134 0.03997 -0.08224
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111 4PY -0.00002 -0.00234 0.00136 -0.00250 0.00607
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113 5PX 0.00013 -0.00189 0.00174 0.00373 0.01100
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115 5PZ -0.00015 0.00298 -0.00234 0.01069 -0.01044
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120 6D-2 0.00003 0.00035 -0.00012 -0.00001 -0.00138
11 12 13 14 15
O O O V V
Eigenvalues -- -0.52552 -0.45723 -0.35658 0.12417 0.16157
1 1 C 1S -0.00387 -0.01207 0.00000 -0.06480 -0.05379
2 2S 0.01437 0.03636 0.00000 0.22968 0.13962
3 3S 0.00050 0.00648 0.00000 0.03916 0.01495
4 4S 0.02096 0.02483 0.00000 2.84992 2.19893
5 5PX 0.12810 -0.05403 0.00000 -0.00250 -0.00314
6 5PY -0.13534 -0.13012 0.00000 0.00037 -0.04823
7 5PZ 0.00000 0.00000 -0.06127 0.00000 0.00000
8 6PX 0.15767 -0.06268 0.00000 -0.01590 -0.01969
9 6PY -0.18840 -0.17992 0.00000 0.10107 -0.05052
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12 7PY -0.09527 -0.07606 0.00000 0.19314 -0.59217
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28 10F-2 0.00000 0.00000 -0.00032 0.00000 0.00000
29 10F+3 0.00097 -0.00117 0.00000 -0.00695 -0.00265
30 10F-3 0.00276 0.00146 0.00000 0.01412 0.00922
31 2 S 1S 0.00648 -0.02422 0.00000 0.00845 -0.02151
32 2S -0.02441 0.09730 0.00000 -0.03706 0.14478
33 3S 0.05143 -0.19017 0.00000 0.06280 -0.05254
34 4S 0.00738 -0.03529 0.00000 0.00613 0.01121
35 5S 0.04629 -0.25256 0.00000 0.43902 -2.06171
36 6PX 0.10145 -0.13064 0.00000 -0.05712 0.06683
37 6PY -0.11068 -0.14421 0.00000 0.04669 0.03108
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64 12F-3 -0.00318 -0.00745 0.00000 -0.00675 0.01416
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66 2S -0.18623 0.14340 0.00000 -0.16984 0.13619
67 3S -0.09989 0.05775 0.00000 -1.05154 1.69582
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105 6D+2 -0.00118 -0.00077 -0.00047 -0.00134 -0.00060
106 6D-2 0.00051 0.00029 -0.00011 -0.00259 -0.00041
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108 2S 0.02115 -0.07898 0.08288 -0.21971 -0.09615
109 3S 0.01105 -0.06076 0.05846 -0.97095 -0.42914
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111 4PY -0.00313 -0.00131 -0.00072 -0.00313 -0.00636
112 4PZ 0.00063 -0.00411 0.00264 0.00795 0.00207
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120 6D-2 0.00051 0.00029 0.00011 -0.00259 -0.00041
16 17 18 19 20
V V V V V
Eigenvalues -- 0.20591 0.20654 0.21114 0.35025 0.36529
1 1 C 1S -0.00327 0.00000 0.01144 0.00853 -0.00133
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43 8PY 0.00481 0.00000 0.07815 -0.02251 -0.01856
44 8PZ 0.00000 -0.00201 0.00000 0.00000 0.00000
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46 9PY 0.12405 0.00000 1.43890 0.40311 0.04923
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57 11D-2 0.02986 0.00000 -0.01171 0.01889 0.08409
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62 12F-2 0.00000 0.00420 0.00000 0.00000 0.00000
63 12F+3 -0.00325 0.00000 0.00864 -0.01776 0.00335
64 12F-3 0.00567 0.00000 -0.00833 -0.00512 0.00878
65 3 H 1S 0.01130 0.00000 0.06103 -0.06483 -0.02893
66 2S 0.14483 0.00000 0.17365 -0.62144 0.17344
67 3S 0.03892 0.00000 0.68000 1.08480 -0.13698
68 4PX -0.00267 0.00000 0.00089 0.01756 -0.00141
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78 6D-2 -0.00021 0.00000 -0.00137 -0.00225 -0.00301
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80 2S 0.31189 0.00000 -0.10345 0.12145 1.71562
81 3S 2.58089 0.00000 -1.30177 0.18686 0.23531
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84 4PZ 0.00000 -0.01335 0.00000 0.00000 0.00000
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86 5PY -0.08337 0.00000 0.00002 -0.02040 -0.14454
87 5PZ 0.00000 0.04979 0.00000 0.00000 0.00000
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94 2S -0.19393 0.28961 -0.12193 -0.34543 -0.84717
95 3S -1.51084 2.44606 -0.73462 -0.50007 -0.10524
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97 4PY -0.00514 0.01077 0.00691 0.01631 0.00245
98 4PZ -0.01507 0.01111 -0.00799 -0.00185 0.00837
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100 5PY 0.06075 -0.09851 0.02704 -0.05185 0.09176
101 5PZ 0.13513 -0.16255 0.07294 0.02467 0.12946
102 6D 0 -0.00514 0.00594 -0.00166 0.00040 -0.00610
103 6D+1 -0.00524 0.00891 -0.00147 0.00174 -0.01193
104 6D-1 -0.00382 0.00797 -0.00468 0.00042 -0.00504
105 6D+2 0.00074 0.00010 -0.00076 -0.00294 0.00263
106 6D-2 -0.00422 0.00273 -0.00244 -0.00447 -0.01082
107 6 H 1S -0.00630 -0.01131 0.00664 -0.03339 -0.01888
108 2S -0.19393 -0.28961 -0.12193 -0.34543 -0.84717
109 3S -1.51084 -2.44606 -0.73462 -0.50007 -0.10524
110 4PX 0.00568 -0.01325 -0.00505 -0.00082 0.01996
111 4PY -0.00514 -0.01077 0.00691 0.01631 0.00245
112 4PZ 0.01507 0.01111 0.00799 0.00185 -0.00837
113 5PX 0.02269 0.11265 0.04278 0.04075 0.06607
114 5PY 0.06075 0.09851 0.02704 -0.05185 0.09176
115 5PZ -0.13513 -0.16255 -0.07294 -0.02467 -0.12946
116 6D 0 -0.00514 -0.00594 -0.00166 0.00040 -0.00610
117 6D+1 0.00524 0.00891 0.00147 -0.00174 0.01193
118 6D-1 0.00382 0.00797 0.00468 -0.00042 0.00504
119 6D+2 0.00074 -0.00010 -0.00076 -0.00294 0.00263
120 6D-2 -0.00422 -0.00273 -0.00244 -0.00447 -0.01082
21 22 23 24 25
V V V V V
Eigenvalues -- 0.38506 0.38733 0.43578 0.45796 0.51093
1 1 C 1S 0.00000 -0.01157 0.02485 0.00000 0.00000
2 2S 0.00000 0.11819 -0.12768 0.00000 0.00000
3 3S 0.00000 0.02831 -0.08478 0.00000 0.00000
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6 5PY 0.00000 -0.11510 0.13963 0.00000 0.00000
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10 6PZ 0.49073 0.00000 0.00000 0.16160 -0.11492
11 7PX 0.00000 0.17981 -0.48913 0.00000 0.00000
12 7PY 0.00000 1.22035 -0.94877 0.00000 0.00000
13 7PZ 2.32066 0.00000 0.00000 0.11074 -0.35213
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28 10F-2 0.05230 0.00000 0.00000 0.01142 -0.00113
29 10F+3 0.00000 0.00546 -0.02125 0.00000 0.00000
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31 2 S 1S 0.00000 -0.00562 -0.00615 0.00000 0.00000
32 2S 0.00000 0.07098 0.02251 0.00000 0.00000
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34 4S 0.00000 -0.05454 0.07511 0.00000 0.00000
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56 11D+2 0.00000 -0.00867 -0.00853 0.00000 0.00000
57 11D-2 0.00000 -0.01811 0.05306 0.00000 0.00000
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62 12F-2 -0.02047 0.00000 0.00000 -0.00544 0.01733
63 12F+3 0.00000 0.01462 -0.00936 0.00000 0.00000
64 12F-3 0.00000 -0.02259 0.03459 0.00000 0.00000
65 3 H 1S 0.00000 0.06098 -0.03956 0.00000 0.00000
66 2S 0.00000 0.52879 0.09491 0.00000 0.00000
67 3S 0.00000 -0.40670 0.20244 0.00000 0.00000
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69 4PY 0.00000 -0.00403 -0.01309 0.00000 0.00000
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72 5PY 0.00000 -0.00619 0.17100 0.00000 0.00000
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80 2S 0.00000 -0.21744 -0.71750 0.00000 0.00000
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105 6D+2 0.00131 -0.00097 -0.00250 -0.00182 -0.00732
106 6D-2 -0.00306 -0.00073 0.00151 0.00076 0.00729
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108 2S 1.62223 -0.30570 -0.14781 0.13610 -0.04919
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114 5PY -0.16284 0.02583 0.03810 -0.02693 0.24790
115 5PZ 0.27918 -0.00859 0.00415 0.11010 -0.10961
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120 6D-2 0.00306 -0.00073 0.00151 -0.00076 -0.00729
26 27 28 29 30
V V V V V
Eigenvalues -- 0.52716 0.55354 0.57067 0.62697 0.63156
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6 5PY 0.09359 -0.00110 0.00000 -0.17164 -0.06307
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9 6PY 0.16009 0.02084 0.00000 0.27624 0.11733
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11 7PX 1.55342 -1.39643 0.00000 -0.63972 2.39999
12 7PY -1.43183 -0.64445 0.00000 1.73824 0.55289
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V V V V V
Eigenvalues -- 0.64552 0.65213 0.78425 0.88056 0.90233
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V V V V V
Eigenvalues -- 0.91680 1.00494 1.03552 1.08672 1.10863
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86 5PY 0.00000 0.03333 0.00000 0.00000 -0.21590
87 5PZ -0.21627 0.00000 0.51318 -0.62873 0.00000
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92 6D-2 0.00000 -0.01221 0.00000 0.00000 0.00668
93 5 H 1S -0.00821 0.00072 0.00666 0.01004 -0.03827
94 2S -0.66863 0.59223 -0.12520 0.00392 -0.63172
95 3S -0.22416 -0.03619 -0.07522 -0.07622 -0.14925
96 4PX -0.01155 -0.00473 -0.04241 0.01789 -0.02067
97 4PY 0.03692 0.00270 0.00435 0.00737 0.01483
98 4PZ -0.00112 -0.01799 0.02206 -0.01842 0.02733
99 5PX 0.22197 0.00065 0.61908 -0.31963 0.53368
100 5PY -0.50447 -0.07726 -0.04248 -0.12018 -0.04678
101 5PZ 0.18447 0.06762 -0.29246 0.26309 -0.03581
102 6D 0 -0.00750 -0.00305 0.00914 -0.00255 -0.00002
103 6D+1 -0.01005 0.00128 -0.00869 0.00172 -0.02482
104 6D-1 0.00121 0.00695 0.00603 -0.00551 -0.00154
105 6D+2 -0.00492 -0.01225 -0.00165 0.00186 -0.01568
106 6D-2 0.00642 0.00001 -0.01379 0.01026 -0.00742
107 6 H 1S 0.00821 0.00072 -0.00666 -0.01004 -0.03827
108 2S 0.66863 0.59223 0.12520 -0.00392 -0.63172
109 3S 0.22416 -0.03619 0.07522 0.07622 -0.14925
110 4PX 0.01155 -0.00473 0.04241 -0.01789 -0.02067
111 4PY -0.03692 0.00270 -0.00435 -0.00737 0.01483
112 4PZ -0.00112 0.01799 0.02206 -0.01842 -0.02733
113 5PX -0.22197 0.00065 -0.61908 0.31963 0.53368
114 5PY 0.50447 -0.07726 0.04248 0.12018 -0.04678
115 5PZ 0.18447 -0.06762 -0.29246 0.26309 0.03581
116 6D 0 0.00750 -0.00305 -0.00914 0.00255 -0.00002
117 6D+1 -0.01005 -0.00128 -0.00869 0.00172 0.02482
118 6D-1 0.00121 -0.00695 0.00603 -0.00551 0.00154
119 6D+2 0.00492 -0.01225 0.00165 -0.00186 -0.01568
120 6D-2 -0.00642 0.00001 0.01379 -0.01026 -0.00742
41 42 43 44 45
V V V V V
Eigenvalues -- 1.16440 1.17357 1.23244 1.26354 1.27737
1 1 C 1S 0.00000 0.00072 0.02741 -0.00461 0.00000
2 2S 0.00000 0.00955 0.03745 -0.02647 0.00000
3 3S 0.00000 0.01794 0.05548 -0.03089 0.00000
4 4S 0.00000 -0.81701 -2.65634 1.30675 0.00000
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6 5PY 0.00000 0.04261 0.21443 0.00049 0.00000
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12 7PY 0.00000 0.85291 2.75852 -0.56796 0.00000
13 7PZ -2.16002 0.00000 0.00000 0.00000 1.79069
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17 8D+2 0.00000 -0.01105 -0.02229 0.00799 0.00000
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20 9D+1 -1.63850 0.00000 0.00000 0.00000 -0.74394
21 9D-1 -1.13815 0.00000 0.00000 0.00000 -1.03552
22 9D+2 0.00000 -0.86405 1.28414 -0.19886 0.00000
23 9D-2 0.00000 0.94928 -0.31030 -0.93602 0.00000
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26 10F-1 0.00000 0.07478 -0.04662 -0.04067 0.00000
27 10F+2 -0.02314 0.00000 0.00000 0.00000 0.03696
28 10F-2 -0.09727 0.00000 0.00000 0.00000 -0.08696
29 10F+3 0.00000 0.04994 -0.01176 0.03165 0.00000
30 10F-3 0.00000 -0.05966 -0.01163 0.06737 0.00000
31 2 S 1S 0.00000 -0.00448 0.01378 0.00968 0.00000
32 2S 0.00000 -0.03251 -0.04658 0.04959 0.00000
33 3S 0.00000 -0.15181 0.12119 0.26795 0.00000
34 4S 0.00000 -0.06821 -0.12268 0.04222 0.00000
35 5S 0.00000 1.23187 3.05695 -0.81484 0.00000
36 6PX 0.00000 -0.01278 -0.00216 0.05144 0.00000
37 6PY 0.00000 -0.00434 -0.04570 -0.00365 0.00000
38 6PZ 0.00860 0.00000 0.00000 0.00000 0.04971
39 7PX 0.00000 0.10895 -0.00780 -0.00430 0.00000
40 7PY 0.00000 0.25184 1.44693 -0.26862 0.00000
41 7PZ -0.06843 0.00000 0.00000 0.00000 -0.22351
42 8PX 0.00000 0.01147 0.01460 -0.08422 0.00000
43 8PY 0.00000 -0.02551 -0.07801 0.03640 0.00000
44 8PZ -0.00784 0.00000 0.00000 0.00000 -0.06532
45 9PX 0.00000 -0.02816 -0.30682 -0.10968 0.00000
46 9PY 0.00000 0.28215 1.27770 -0.49697 0.00000
47 9PZ 0.34429 0.00000 0.00000 0.00000 -0.37542
48 10D 0 0.00000 -0.31790 -0.42246 0.15342 0.00000
49 10D+1 0.20572 0.00000 0.00000 0.00000 0.16295
50 10D-1 -0.06211 0.00000 0.00000 0.00000 -0.66875
51 10D+2 0.00000 0.07961 -1.06795 0.42813 0.00000
52 10D-2 0.00000 -0.00908 -0.12515 -0.38305 0.00000
53 11D 0 0.00000 -0.01750 0.10870 0.09805 0.00000
54 11D+1 0.01329 0.00000 0.00000 0.00000 0.08383
55 11D-1 0.03857 0.00000 0.00000 0.00000 0.01190
56 11D+2 0.00000 0.06007 0.06108 -0.07132 0.00000
57 11D-2 0.00000 -0.03003 0.00687 0.11489 0.00000
58 12F 0 -0.01029 0.00000 0.00000 0.00000 -0.01356
59 12F+1 0.00000 0.01768 0.00971 -0.00928 0.00000
60 12F-1 0.00000 0.03515 -0.05543 -0.01457 0.00000
61 12F+2 -0.01000 0.00000 0.00000 0.00000 -0.03745
62 12F-2 -0.06280 0.00000 0.00000 0.00000 -0.08945
63 12F+3 0.00000 0.02693 -0.01589 -0.02635 0.00000
64 12F-3 0.00000 -0.02132 -0.02446 0.01728 0.00000
65 3 H 1S 0.00000 0.04282 -0.03849 -0.08673 0.00000
66 2S 0.00000 -0.47839 0.32736 0.00042 0.00000
67 3S 0.00000 -0.03296 0.14080 -0.49399 0.00000
68 4PX 0.00000 -0.00079 -0.01784 0.00352 0.00000
69 4PY 0.00000 -0.00461 -0.00124 0.02630 0.00000
70 4PZ 0.00733 0.00000 0.00000 0.00000 0.01035
71 5PX 0.00000 0.01870 0.09155 0.26795 0.00000
72 5PY 0.00000 0.05422 0.06058 -0.49028 0.00000
73 5PZ -0.07842 0.00000 0.00000 0.00000 -0.08678
74 6D 0 0.00000 0.01616 -0.00634 -0.01091 0.00000
75 6D+1 0.00469 0.00000 0.00000 0.00000 -0.00285
76 6D-1 -0.01401 0.00000 0.00000 0.00000 -0.00817
77 6D+2 0.00000 0.00554 0.00426 -0.02864 0.00000
78 6D-2 0.00000 0.01234 -0.01171 -0.00880 0.00000
79 4 H 1S 0.00000 -0.06798 0.06022 0.00473 0.00000
80 2S 0.00000 3.22380 -0.76530 -0.09580 0.00000
81 3S 0.00000 0.33683 -0.02231 0.88171 0.00000
82 4PX 0.00000 0.08220 -0.02977 -0.00031 0.00000
83 4PY 0.00000 0.01132 0.05386 0.06325 0.00000
84 4PZ -0.02893 0.00000 0.00000 0.00000 0.05932
85 5PX 0.00000 0.32859 -0.01068 -0.35493 0.00000
86 5PY 0.00000 -0.47864 -0.55316 -0.94184 0.00000
87 5PZ 0.27472 0.00000 0.00000 0.00000 -1.05173
88 6D 0 0.00000 -0.02908 -0.00599 0.01033 0.00000
89 6D+1 -0.03007 0.00000 0.00000 0.00000 -0.03361
90 6D-1 0.00800 0.00000 0.00000 0.00000 0.00227
91 6D+2 0.00000 0.04118 0.00112 -0.02863 0.00000
92 6D-2 0.00000 -0.01909 0.00340 -0.03620 0.00000
93 5 H 1S -0.05872 0.04711 0.04568 -0.03110 -0.01821
94 2S 2.76638 -1.56080 0.02200 -0.10254 0.45817
95 3S 0.33702 -0.20312 -0.14308 -0.42316 -0.85189
96 4PX -0.02598 0.03763 -0.00125 0.02674 -0.03137
97 4PY -0.00529 0.01975 0.04081 -0.03079 -0.05690
98 4PZ -0.06740 0.02158 -0.00939 -0.02240 -0.00346
99 5PX -0.14060 -0.11706 -0.06621 -0.56198 0.23344
100 5PY -0.32117 -0.04018 -0.49523 0.36590 0.62327
101 5PZ -0.14830 0.23294 0.05938 0.20907 -0.59264
102 6D 0 0.03499 0.00352 0.00678 -0.00384 0.02941
103 6D+1 0.01793 -0.02622 0.01788 0.00541 0.00874
104 6D-1 0.02065 -0.00377 -0.00887 -0.00938 -0.01278
105 6D+2 -0.00090 -0.01413 0.01073 0.00612 -0.00025
106 6D-2 0.00388 -0.01456 -0.00159 -0.00481 -0.00970
107 6 H 1S 0.05872 0.04711 0.04568 -0.03110 0.01821
108 2S -2.76638 -1.56080 0.02200 -0.10254 -0.45817
109 3S -0.33702 -0.20312 -0.14308 -0.42316 0.85189
110 4PX 0.02598 0.03763 -0.00125 0.02674 0.03137
111 4PY 0.00529 0.01975 0.04081 -0.03079 0.05690
112 4PZ -0.06740 -0.02158 0.00939 0.02240 -0.00346
113 5PX 0.14060 -0.11706 -0.06621 -0.56198 -0.23344
114 5PY 0.32117 -0.04018 -0.49523 0.36590 -0.62327
115 5PZ -0.14830 -0.23294 -0.05938 -0.20907 -0.59264
116 6D 0 -0.03499 0.00352 0.00678 -0.00384 -0.02941
117 6D+1 0.01793 0.02622 -0.01788 -0.00541 0.00874
118 6D-1 0.02065 0.00377 0.00887 0.00938 -0.01278
119 6D+2 0.00090 -0.01413 0.01073 0.00612 0.00025
120 6D-2 -0.00388 -0.01456 -0.00159 -0.00481 0.00970
46 47 48 49 50
V V V V V
Eigenvalues -- 1.34715 1.44482 1.47400 1.51697 1.51868
1 1 C 1S -0.03240 0.00457 0.00000 0.00000 -0.00590
2 2S 0.06213 0.02333 0.00000 0.00000 0.09489
3 3S 0.00311 0.04228 0.00000 0.00000 0.06645
4 4S 2.42874 -0.60041 0.00000 0.00000 -0.36291
5 5PX 0.01608 -0.03899 0.00000 0.00000 0.15153
6 5PY 0.00611 0.02551 0.00000 0.00000 0.00017
7 5PZ 0.00000 0.00000 -0.02109 -0.27550 0.00000
8 6PX 0.28989 -1.94806 0.00000 0.00000 3.17176
9 6PY 0.05152 0.30713 0.00000 0.00000 0.37589
10 6PZ 0.00000 0.00000 1.02403 -4.77463 0.00000
11 7PX -0.21870 -0.70324 0.00000 0.00000 1.07023
12 7PY -0.03928 0.72788 0.00000 0.00000 0.35398
13 7PZ 0.00000 0.00000 0.13677 -2.34253 0.00000
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15 8D+1 0.00000 0.00000 0.00207 -0.08308 0.00000
16 8D-1 0.00000 0.00000 0.00986 -0.06667 0.00000
17 8D+2 0.05662 0.02649 0.00000 0.00000 -0.02390
18 8D-2 0.01466 -0.01491 0.00000 0.00000 0.04931
19 9D 0 -0.89376 -1.53121 0.00000 0.00000 1.96051
20 9D+1 0.00000 0.00000 2.14247 -1.46447 0.00000
21 9D-1 0.00000 0.00000 -1.02577 -1.87268 0.00000
22 9D+2 -1.57917 0.67155 0.00000 0.00000 -1.23046
23 9D-2 0.08117 -0.38389 0.00000 0.00000 -0.17593
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26 10F-1 0.04055 -0.07870 0.00000 0.00000 0.07202
27 10F+2 0.00000 0.00000 0.02656 -0.01978 0.00000
28 10F-2 0.00000 0.00000 0.04939 -0.13733 0.00000
29 10F+3 0.01712 -0.02794 0.00000 0.00000 0.07016
30 10F-3 0.03514 0.02361 0.00000 0.00000 -0.07479
31 2 S 1S 0.01775 -0.04339 0.00000 0.00000 -0.01999
32 2S 0.04279 -0.11320 0.00000 0.00000 -0.01968
33 3S 0.41965 -0.96477 0.00000 0.00000 -0.39766
34 4S 0.16379 0.08384 0.00000 0.00000 -0.00149
35 5S -1.60464 -1.54558 0.00000 0.00000 -0.81793
36 6PX -0.00132 0.02339 0.00000 0.00000 0.04225
37 6PY 0.02850 -0.03607 0.00000 0.00000 0.01073
38 6PZ 0.00000 0.00000 0.04846 0.02692 0.00000
39 7PX 0.55392 -2.17259 0.00000 0.00000 -1.31347
40 7PY -0.89332 0.35337 0.00000 0.00000 0.22662
41 7PZ 0.00000 0.00000 -0.24161 -0.00693 0.00000
42 8PX -0.03153 0.07377 0.00000 0.00000 -0.00390
43 8PY 0.01576 0.03386 0.00000 0.00000 -0.04708
44 8PZ 0.00000 0.00000 -0.06720 -0.06149 0.00000
45 9PX 0.05830 -1.13921 0.00000 0.00000 -0.48831
46 9PY -1.10532 0.81046 0.00000 0.00000 0.20783
47 9PZ 0.00000 0.00000 -0.05419 0.06998 0.00000
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50 10D-1 0.00000 0.00000 -0.53897 -0.16318 0.00000
51 10D+2 0.96605 -1.74401 0.00000 0.00000 -0.82159
52 10D-2 -0.14266 0.50268 0.00000 0.00000 -0.28006
53 11D 0 0.07127 -0.12119 0.00000 0.00000 0.02105
54 11D+1 0.00000 0.00000 0.01138 -0.13603 0.00000
55 11D-1 0.00000 0.00000 0.24068 -0.00137 0.00000
56 11D+2 -0.00409 0.08996 0.00000 0.00000 0.10181
57 11D-2 -0.04735 -0.11373 0.00000 0.00000 0.15928
58 12F 0 0.00000 0.00000 -0.09873 -0.03667 0.00000
59 12F+1 0.00216 0.05564 0.00000 0.00000 -0.00858
60 12F-1 0.03155 -0.03575 0.00000 0.00000 0.01440
61 12F+2 0.00000 0.00000 -0.07454 -0.04844 0.00000
62 12F-2 0.00000 0.00000 0.13096 0.04378 0.00000
63 12F+3 0.07952 -0.08722 0.00000 0.00000 -0.05822
64 12F-3 0.07879 0.05079 0.00000 0.00000 0.04174
65 3 H 1S 0.03629 0.10713 0.00000 0.00000 0.09075
66 2S -0.52829 2.84019 0.00000 0.00000 1.28710
67 3S -0.15304 1.52802 0.00000 0.00000 0.70540
68 4PX -0.02198 0.08780 0.00000 0.00000 0.06055
69 4PY -0.02294 -0.00283 0.00000 0.00000 -0.01505
70 4PZ 0.00000 0.00000 -0.01333 -0.01457 0.00000
71 5PX 0.59225 -2.41984 0.00000 0.00000 -1.22327
72 5PY 0.23896 0.13429 0.00000 0.00000 0.37268
73 5PZ 0.00000 0.00000 0.11706 0.02416 0.00000
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75 6D+1 0.00000 0.00000 0.00245 0.01414 0.00000
76 6D-1 0.00000 0.00000 0.01815 -0.00409 0.00000
77 6D+2 -0.00576 0.06758 0.00000 0.00000 0.03150
78 6D-2 0.01429 -0.01810 0.00000 0.00000 -0.01987
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80 2S 0.31299 -2.65767 0.00000 0.00000 3.86128
81 3S -0.29308 -0.61342 0.00000 0.00000 0.89243
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83 4PY 0.03035 0.00868 0.00000 0.00000 0.04705
84 4PZ 0.00000 0.00000 -0.08058 -0.03090 0.00000
85 5PX -0.08013 -1.50564 0.00000 0.00000 2.14289
86 5PY -0.79018 0.21519 0.00000 0.00000 -1.27531
87 5PZ 0.00000 0.00000 1.32432 0.35271 0.00000
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91 6D+2 -0.02364 -0.05648 0.00000 0.00000 0.06896
92 6D-2 -0.03832 0.03971 0.00000 0.00000 -0.09142
93 5 H 1S -0.00272 -0.00132 -0.03127 0.00889 0.00161
94 2S -0.13085 1.43296 -1.25174 4.79535 -1.89487
95 3S -0.15888 0.02336 -0.17801 1.50550 -0.51918
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97 4PY 0.04253 0.01952 -0.04469 0.01118 -0.02363
98 4PZ -0.04383 -0.03177 0.00004 0.03386 0.00197
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100 5PY -0.95084 -0.58662 0.99303 -0.92515 0.66435
101 5PZ 0.48603 -0.17834 0.75603 -2.44089 0.66094
102 6D 0 -0.03271 -0.00160 -0.02613 0.07165 -0.00893
103 6D+1 -0.01670 0.03537 0.00614 0.11330 -0.04739
104 6D-1 0.02690 0.02540 -0.05361 0.07845 -0.03223
105 6D+2 -0.02836 -0.01041 0.03503 0.01444 -0.00969
106 6D-2 0.01015 0.02496 -0.02014 0.03104 -0.03476
107 6 H 1S -0.00272 -0.00132 0.03127 -0.00889 0.00161
108 2S -0.13085 1.43296 1.25174 -4.79535 -1.89487
109 3S -0.15888 0.02336 0.17801 -1.50550 -0.51918
110 4PX -0.02578 0.01028 -0.04903 -0.03710 -0.04190
111 4PY 0.04253 0.01952 0.04469 -0.01118 -0.02363
112 4PZ 0.04383 0.03177 0.00004 0.03386 -0.00197
113 5PX 0.34413 -0.60549 0.41889 1.52653 1.17182
114 5PY -0.95084 -0.58662 -0.99303 0.92515 0.66435
115 5PZ -0.48603 0.17834 0.75603 -2.44089 -0.66094
116 6D 0 -0.03271 -0.00160 0.02613 -0.07165 -0.00893
117 6D+1 0.01670 -0.03537 0.00614 0.11330 0.04739
118 6D-1 -0.02690 -0.02540 -0.05361 0.07845 0.03223
119 6D+2 -0.02836 -0.01041 -0.03503 -0.01444 -0.00969
120 6D-2 0.01015 0.02496 0.02014 -0.03104 -0.03476
51 52 53 54 55
V V V V V
Eigenvalues -- 1.54381 1.77380 1.84202 1.89926 1.91303
1 1 C 1S 0.00772 -0.07042 0.00000 0.00893 0.00797
2 2S -0.12497 1.54218 0.00000 0.20623 0.22097
3 3S -0.06320 0.84681 0.00000 0.05525 0.07509
4 4S -0.03215 2.44618 0.00000 1.42053 1.49354
5 5PX 0.22487 -0.02243 0.00000 0.01288 0.02438
6 5PY 0.01627 0.22192 0.00000 0.15339 0.21936
7 5PZ 0.00000 0.00000 -0.04877 0.00000 0.00000
8 6PX 3.09881 -0.02734 0.00000 0.32540 -0.11693
9 6PY 0.14462 0.99152 0.00000 -0.10811 -0.12832
10 6PZ 0.00000 0.00000 -0.45484 0.00000 0.00000
11 7PX 2.10697 0.03639 0.00000 0.63207 -0.62869
12 7PY -0.08431 1.08698 0.00000 0.10835 0.12045
13 7PZ 0.00000 0.00000 -0.66410 0.00000 0.00000
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15 8D+1 0.00000 0.00000 0.01213 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.01218 0.00000 0.00000
17 8D+2 -0.03989 -0.04295 0.00000 -0.06554 -0.06012
18 8D-2 0.02341 -0.00711 0.00000 -0.00944 -0.01947
19 9D 0 0.00543 0.35520 0.00000 0.21405 0.44107
20 9D+1 0.00000 0.00000 -0.08951 0.00000 0.00000
21 9D-1 0.00000 0.00000 -0.26088 0.00000 0.00000
22 9D+2 -0.17690 0.79068 0.00000 0.02620 0.16680
23 9D-2 2.05477 0.24354 0.00000 0.20829 -0.39628
24 10F 0 0.00000 0.00000 0.01835 0.00000 0.00000
25 10F+1 0.00710 -0.10791 0.00000 -0.02839 0.00176
26 10F-1 0.05712 -0.08384 0.00000 0.07026 0.02345
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111 4PY 0.01166 -0.04737 -0.00126 -0.00237 -0.00808
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114 5PY 0.16019 0.47984 0.12462 0.00470 0.25825
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56 57 58 59 60
V V V V V
Eigenvalues -- 1.93448 1.95388 2.00519 2.08200 2.14244
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66 2S 0.00000 0.01009 0.00000 1.25206 -0.70387
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105 6D+2 0.01712 0.03450 0.01392 0.00519 -0.00162
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107 6 H 1S -0.09439 0.06492 0.22704 0.00798 0.03871
108 2S 0.76647 -0.47694 -1.18717 -0.10510 -0.49493
109 3S 0.24327 -0.00251 0.30400 0.01946 0.07988
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112 4PZ 0.00315 -0.00051 -0.00909 -0.01065 -0.02258
113 5PX -0.26174 0.14823 -0.16558 0.15698 0.28941
114 5PY 0.23548 0.01817 0.31566 0.15553 0.19722
115 5PZ 0.12257 -0.08310 -0.43407 0.10341 0.01394
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120 6D-2 0.00889 -0.00375 -0.01203 -0.00997 -0.02003
61 62 63 64 65
V V V V V
Eigenvalues -- 2.16064 2.21004 2.25460 2.28241 2.36276
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99 5PX -0.08856 -0.01743 -0.24357 -0.07186 0.15850
100 5PY 0.00247 -0.19560 0.08554 0.05922 -0.26562
101 5PZ -0.19179 0.22808 -0.35704 -0.15835 0.17873
102 6D 0 0.01987 0.00983 0.02012 -0.01201 -0.02158
103 6D+1 -0.00707 -0.02278 0.01093 -0.00070 0.02824
104 6D-1 -0.00774 -0.03747 -0.00104 0.01995 0.01986
105 6D+2 0.01893 -0.00916 0.01494 0.03265 -0.00072
106 6D-2 0.00924 0.04340 0.01696 -0.04981 -0.04670
107 6 H 1S -0.06773 -0.09371 0.01097 0.03892 0.23445
108 2S -0.27237 -0.19137 -0.80951 0.30476 0.16477
109 3S -0.07250 -0.08683 0.01066 -0.05742 -0.06232
110 4PX -0.00770 0.02936 0.00378 0.00137 0.01862
111 4PY 0.02101 0.03146 0.04094 -0.00624 -0.03884
112 4PZ -0.00470 0.00092 -0.01875 -0.00759 0.00335
113 5PX 0.08856 -0.01743 0.24357 -0.07186 -0.15850
114 5PY -0.00247 -0.19560 -0.08554 0.05922 0.26562
115 5PZ -0.19179 -0.22808 -0.35704 0.15835 0.17873
116 6D 0 -0.01987 0.00983 -0.02012 -0.01201 0.02158
117 6D+1 -0.00707 0.02278 0.01093 0.00070 0.02824
118 6D-1 -0.00774 0.03747 -0.00104 -0.01995 0.01986
119 6D+2 -0.01893 -0.00916 -0.01494 0.03265 0.00072
120 6D-2 -0.00924 0.04340 -0.01696 -0.04981 0.04670
66 67 68 69 70
V V V V V
Eigenvalues -- 2.53996 2.55051 2.57679 2.62399 2.75992
1 1 C 1S 0.07126 0.00000 -0.05295 -0.05211 -0.03007
2 2S -0.14112 0.00000 0.60401 1.11759 0.22821
3 3S -0.12852 0.00000 0.32567 0.61235 0.24007
4 4S -0.64042 0.00000 3.59245 6.39980 -0.37162
5 5PX -0.09455 0.00000 -0.11319 0.18998 0.04988
6 5PY 0.49872 0.00000 -0.31742 -0.12500 -0.24370
7 5PZ 0.00000 0.20641 0.00000 0.00000 0.00000
8 6PX 0.84090 0.00000 1.89616 -1.40511 0.07242
9 6PY 0.08323 0.00000 0.66821 1.12643 0.59851
10 6PZ 0.00000 -2.45714 0.00000 0.00000 0.00000
11 7PX 0.23771 0.00000 0.57452 -0.42526 0.14622
12 7PY 0.51372 0.00000 -0.46886 -0.30799 0.61712
13 7PZ 0.00000 -0.85266 0.00000 0.00000 0.00000
14 8D 0 -0.02395 0.00000 0.20028 -0.02197 0.00130
15 8D+1 0.00000 -0.16859 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.19590 0.00000 0.00000 0.00000
17 8D+2 -0.18905 0.00000 0.00815 0.09415 0.03928
18 8D-2 0.09314 0.00000 0.15819 -0.05902 0.08849
19 9D 0 0.42133 0.00000 0.21528 0.03084 0.32227
20 9D+1 0.00000 -0.41325 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.92657 0.00000 0.00000 0.00000
22 9D+2 0.51255 0.00000 -0.47925 0.49807 0.05758
23 9D-2 0.24882 0.00000 0.67539 -0.39696 0.21297
24 10F 0 0.00000 -0.08265 0.00000 0.00000 0.00000
25 10F+1 0.24375 0.00000 0.15486 0.53387 -0.02036
26 10F-1 0.00402 0.00000 0.46956 0.08153 0.06014
27 10F+2 0.00000 -0.02663 0.00000 0.00000 0.00000
28 10F-2 0.00000 -0.45823 0.00000 0.00000 0.00000
29 10F+3 -0.00384 0.00000 0.07649 -0.22400 -0.02094
30 10F-3 -0.25354 0.00000 -0.03676 0.32012 -0.00454
31 2 S 1S -0.00669 0.00000 -0.00016 0.00361 0.02463
32 2S 0.02851 0.00000 0.01856 -0.04106 -0.45585
33 3S -0.10571 0.00000 0.05375 0.03478 -0.20613
34 4S -0.14824 0.00000 0.15634 0.16342 0.39246
35 5S 0.84898 0.00000 -2.37643 -1.42295 4.51929
36 6PX 0.04496 0.00000 -0.03468 -0.08100 0.57907
37 6PY 0.36334 0.00000 -0.15317 -0.06617 -0.03246
38 6PZ 0.00000 -0.19529 0.00000 0.00000 0.00000
39 7PX -0.01648 0.00000 -0.70769 -0.32878 4.48560
40 7PY 1.50238 0.00000 -0.70010 -0.46384 -0.24670
41 7PZ 0.00000 -0.68448 0.00000 0.00000 0.00000
42 8PX -0.13329 0.00000 0.11092 0.24898 -1.87910
43 8PY -1.12456 0.00000 0.48667 0.23038 0.08274
44 8PZ 0.00000 0.59819 0.00000 0.00000 0.00000
45 9PX -0.27926 0.00000 -0.34377 0.20329 0.67959
46 9PY 0.20999 0.00000 -0.63262 -0.58209 0.66816
47 9PZ 0.00000 0.27867 0.00000 0.00000 0.00000
48 10D 0 -0.21304 0.00000 0.70013 -0.03613 -1.31447
49 10D+1 0.00000 -0.25061 0.00000 0.00000 0.00000
50 10D-1 0.00000 -0.18083 0.00000 0.00000 0.00000
51 10D+2 -0.88617 0.00000 -0.02529 0.18306 1.44278
52 10D-2 0.02005 0.00000 0.41997 -0.02505 -0.20818
53 11D 0 0.09023 0.00000 -0.20313 0.07040 0.00243
54 11D+1 0.00000 0.15880 0.00000 0.00000 0.00000
55 11D-1 0.00000 0.09683 0.00000 0.00000 0.00000
56 11D+2 0.32707 0.00000 -0.11468 -0.07184 0.20264
57 11D-2 0.04220 0.00000 -0.12686 0.00908 -0.13831
58 12F 0 0.00000 0.26275 0.00000 0.00000 0.00000
59 12F+1 0.02737 0.00000 0.07384 0.06906 -0.74749
60 12F-1 -0.25982 0.00000 0.29339 -0.18686 -0.01864
61 12F+2 0.00000 0.18575 0.00000 0.00000 0.00000
62 12F-2 0.00000 -0.22577 0.00000 0.00000 0.00000
63 12F+3 -0.10822 0.00000 -0.37713 0.20774 0.76376
64 12F-3 -0.49058 0.00000 0.20500 0.04978 -0.30189
65 3 H 1S -0.22897 0.00000 -0.36351 -0.12938 0.03370
66 2S 0.66700 0.00000 1.58708 0.17793 -4.48794
67 3S -0.04159 0.00000 -0.04032 -0.19713 -0.80643
68 4PX -0.03036 0.00000 0.00908 -0.01124 -0.03224
69 4PY -0.06342 0.00000 -0.04136 0.02118 0.01504
70 4PZ 0.00000 -0.00426 0.00000 0.00000 0.00000
71 5PX -0.11976 0.00000 -0.61340 -0.04085 2.46433
72 5PY 0.08030 0.00000 -0.04292 -0.14546 -0.46170
73 5PZ 0.00000 0.13128 0.00000 0.00000 0.00000
74 6D 0 -0.02961 0.00000 -0.05185 -0.00873 0.12481
75 6D+1 0.00000 -0.00408 0.00000 0.00000 0.00000
76 6D-1 0.00000 -0.08005 0.00000 0.00000 0.00000
77 6D+2 -0.01759 0.00000 -0.00921 -0.02750 -0.27471
78 6D-2 0.03096 0.00000 0.00678 -0.03345 0.04490
79 4 H 1S -0.14113 0.00000 -0.55273 0.89531 -0.02971
80 2S 0.87392 0.00000 1.85493 -4.49674 0.16346
81 3S -0.02926 0.00000 -0.33147 -0.51106 -0.13657
82 4PX -0.02833 0.00000 0.04274 -0.13239 -0.00227
83 4PY -0.00341 0.00000 -0.08056 0.08373 -0.03498
84 4PZ 0.00000 -0.00139 0.00000 0.00000 0.00000
85 5PX 0.52751 0.00000 0.75077 -1.55597 0.00951
86 5PY 0.15171 0.00000 -0.18277 0.39305 0.10340
87 5PZ 0.00000 0.18231 0.00000 0.00000 0.00000
88 6D 0 -0.09834 0.00000 -0.02462 0.03744 0.01538
89 6D+1 0.00000 0.02686 0.00000 0.00000 0.00000
90 6D-1 0.00000 0.07765 0.00000 0.00000 0.00000
91 6D+2 0.01464 0.00000 0.02442 -0.10005 -0.04379
92 6D-2 0.01604 0.00000 -0.03559 0.05697 -0.02610
93 5 H 1S 0.36212 -0.75952 0.54568 0.31544 0.01144
94 2S -0.93942 3.20426 -2.66284 -1.84178 -0.48533
95 3S 0.10288 -0.05792 -0.17630 -0.54421 -0.21923
96 4PX 0.02856 -0.02826 0.02919 0.01904 -0.01301
97 4PY 0.05369 -0.09029 0.04321 0.01305 0.02013
98 4PZ 0.03823 -0.06077 0.04598 0.05149 -0.01714
99 5PX 0.01626 -0.66877 0.39703 0.33296 0.14494
100 5PY 0.22223 -0.27384 0.17109 0.34157 0.06763
101 5PZ 0.18931 -1.00655 0.94240 0.37697 0.20761
102 6D 0 0.01081 0.02781 -0.06001 -0.02595 0.00143
103 6D+1 0.04005 0.07486 -0.05521 0.00091 -0.01202
104 6D-1 -0.03500 0.06865 -0.00069 -0.03449 -0.00877
105 6D+2 -0.00947 -0.01128 0.02903 -0.05080 -0.02926
106 6D-2 -0.04054 -0.01145 -0.05595 0.00298 0.00005
107 6 H 1S 0.36212 0.75952 0.54568 0.31544 0.01144
108 2S -0.93942 -3.20426 -2.66284 -1.84178 -0.48533
109 3S 0.10288 0.05792 -0.17630 -0.54421 -0.21923
110 4PX 0.02856 0.02826 0.02919 0.01904 -0.01301
111 4PY 0.05369 0.09029 0.04321 0.01305 0.02013
112 4PZ -0.03823 -0.06077 -0.04598 -0.05149 0.01714
113 5PX 0.01626 0.66877 0.39703 0.33296 0.14494
114 5PY 0.22223 0.27384 0.17109 0.34157 0.06763
115 5PZ -0.18931 -1.00655 -0.94240 -0.37697 -0.20761
116 6D 0 0.01081 -0.02781 -0.06001 -0.02595 0.00143
117 6D+1 -0.04005 0.07486 0.05521 -0.00091 0.01202
118 6D-1 0.03500 0.06865 0.00069 0.03449 0.00877
119 6D+2 -0.00947 0.01128 0.02903 -0.05080 -0.02926
120 6D-2 -0.04054 0.01145 -0.05595 0.00298 0.00005
71 72 73 74 75
V V V V V
Eigenvalues -- 2.86109 2.99271 3.04843 3.06635 3.10768
1 1 C 1S 0.02616 -0.00893 0.00000 0.00270 0.00000
2 2S -0.19039 0.29562 0.00000 -0.00048 0.00000
3 3S -0.15546 0.20167 0.00000 -0.01088 0.00000
4 4S -1.43611 -1.09116 0.00000 0.18301 0.00000
5 5PX 0.40781 -0.07703 0.00000 -0.92343 0.00000
6 5PY -0.10924 -0.54238 0.00000 -0.02660 0.00000
7 5PZ 0.00000 0.00000 -1.00636 0.00000 -0.01974
8 6PX -2.08575 0.45151 0.00000 4.45690 0.00000
9 6PY -0.13118 1.48302 0.00000 0.16280 0.00000
10 6PZ 0.00000 0.00000 4.91014 0.00000 0.12130
11 7PX -0.69059 0.19452 0.00000 1.37452 0.00000
12 7PY -0.06744 1.39731 0.00000 -0.13209 0.00000
13 7PZ 0.00000 0.00000 1.61408 0.00000 0.05500
14 8D 0 0.03217 -0.24571 0.00000 -0.01946 0.00000
15 8D+1 0.00000 0.00000 -0.08004 0.00000 -0.01195
16 8D-1 0.00000 0.00000 -0.27254 0.00000 -0.02840
17 8D+2 -0.07860 -0.40966 0.00000 0.08324 0.00000
18 8D-2 0.07316 -0.12159 0.00000 -0.27305 0.00000
19 9D 0 -0.75867 0.54422 0.00000 1.28301 0.00000
20 9D+1 0.00000 0.00000 1.56107 0.00000 0.03898
21 9D-1 0.00000 0.00000 1.34295 0.00000 0.04808
22 9D+2 0.38984 0.57622 0.00000 -0.96851 0.00000
23 9D-2 -0.77316 0.22803 0.00000 1.05834 0.00000
24 10F 0 0.00000 0.00000 0.08704 0.00000 0.66848
25 10F+1 -0.10972 -0.09974 0.00000 0.07066 0.00000
26 10F-1 -0.23169 0.24171 0.00000 -0.02330 0.00000
27 10F+2 0.00000 0.00000 0.15323 0.00000 -0.52662
28 10F-2 0.00000 0.00000 0.05678 0.00000 -0.06899
29 10F+3 0.16248 -0.03553 0.00000 0.20320 0.00000
30 10F-3 0.13273 0.26355 0.00000 0.03885 0.00000
31 2 S 1S -0.00837 -0.00909 0.00000 0.00027 0.00000
32 2S 0.02046 0.06842 0.00000 -0.03045 0.00000
33 3S -0.14085 -0.11355 0.00000 -0.03864 0.00000
34 4S -0.01258 -0.32539 0.00000 0.03811 0.00000
35 5S -1.05221 2.35351 0.00000 0.00055 0.00000
36 6PX -0.10894 -0.00154 0.00000 -0.01401 0.00000
37 6PY 0.07505 0.27119 0.00000 -0.02119 0.00000
38 6PZ 0.00000 0.00000 -0.04785 0.00000 -0.00223
39 7PX -1.32303 0.01976 0.00000 -0.02018 0.00000
40 7PY 0.52943 1.51673 0.00000 -0.11937 0.00000
41 7PZ 0.00000 0.00000 -0.17784 0.00000 -0.01166
42 8PX 0.32446 0.01662 0.00000 0.04020 0.00000
43 8PY -0.24081 -0.87443 0.00000 0.06679 0.00000
44 8PZ 0.00000 0.00000 0.16038 0.00000 0.00857
45 9PX -0.43539 0.09613 0.00000 0.07342 0.00000
46 9PY -0.14624 0.81058 0.00000 -0.18624 0.00000
47 9PZ 0.00000 0.00000 -0.13556 0.00000 0.00141
48 10D 0 0.44544 -0.45917 0.00000 -0.07978 0.00000
49 10D+1 0.00000 0.00000 -0.04647 0.00000 0.00356
50 10D-1 0.00000 0.00000 -0.17057 0.00000 -0.00837
51 10D+2 -0.59697 -0.66201 0.00000 0.26834 0.00000
52 10D-2 0.00309 0.07988 0.00000 -0.11448 0.00000
53 11D 0 -0.05072 0.12882 0.00000 -0.01223 0.00000
54 11D+1 0.00000 0.00000 -0.01639 0.00000 -0.00885
55 11D-1 0.00000 0.00000 0.07718 0.00000 0.00465
56 11D+2 -0.07217 0.15316 0.00000 -0.05750 0.00000
57 11D-2 0.08953 -0.05135 0.00000 0.04432 0.00000
58 12F 0 0.00000 0.00000 0.10337 0.00000 -0.01239
59 12F+1 -0.04852 0.03824 0.00000 -0.13248 0.00000
60 12F-1 0.07403 -0.08197 0.00000 -0.07469 0.00000
61 12F+2 0.00000 0.00000 0.13012 0.00000 0.02464
62 12F-2 0.00000 0.00000 -0.11295 0.00000 -0.01461
63 12F+3 0.00816 -0.00501 0.00000 0.25421 0.00000
64 12F-3 -0.05840 -0.03823 0.00000 0.04466 0.00000
65 3 H 1S -1.34215 0.22904 0.00000 -0.41399 0.00000
66 2S 3.02221 -0.33392 0.00000 0.19152 0.00000
67 3S -0.15225 0.03245 0.00000 -0.34742 0.00000
68 4PX -0.03525 -0.01722 0.00000 -0.05301 0.00000
69 4PY 0.05100 0.04894 0.00000 0.02835 0.00000
70 4PZ 0.00000 0.00000 0.00581 0.00000 0.01358
71 5PX -0.93670 0.04029 0.00000 0.07853 0.00000
72 5PY 0.21855 -0.12053 0.00000 -0.06465 0.00000
73 5PZ 0.00000 0.00000 -0.01317 0.00000 -0.01778
74 6D 0 0.05127 -0.00991 0.00000 0.14467 0.00000
75 6D+1 0.00000 0.00000 -0.01497 0.00000 -0.01773
76 6D-1 0.00000 0.00000 -0.02217 0.00000 -0.00731
77 6D+2 -0.12329 0.02987 0.00000 -0.01159 0.00000
78 6D-2 0.01343 -0.05017 0.00000 0.02736 0.00000
79 4 H 1S 0.09895 -0.01322 0.00000 -0.25325 0.00000
80 2S -1.90257 0.10949 0.00000 4.63048 0.00000
81 3S -0.05211 -0.03780 0.00000 0.46291 0.00000
82 4PX -0.11713 -0.03326 0.00000 0.29223 0.00000
83 4PY 0.07727 0.16238 0.00000 0.13115 0.00000
84 4PZ 0.00000 0.00000 0.08094 0.00000 -0.21671
85 5PX -0.77596 0.00075 0.00000 1.71009 0.00000
86 5PY -0.05763 -0.30041 0.00000 -0.71369 0.00000
87 5PZ 0.00000 0.00000 -0.37176 0.00000 0.42840
88 6D 0 0.05082 0.10181 0.00000 -0.14107 0.00000
89 6D+1 0.00000 0.00000 0.13988 0.00000 0.02295
90 6D-1 0.00000 0.00000 0.08464 0.00000 0.17691
91 6D+2 -0.07052 0.14385 0.00000 0.19381 0.00000
92 6D-2 0.03870 0.09039 0.00000 -0.00051 0.00000
93 5 H 1S -0.17056 0.02738 0.27917 0.14756 0.00929
94 2S 1.81024 -0.73970 -4.43367 -2.32055 -0.12380
95 3S 0.36002 -0.20626 -0.42682 -0.15593 -0.01357
96 4PX -0.03464 0.02589 0.11295 0.12000 -0.18286
97 4PY -0.05521 0.15236 -0.06309 -0.06116 -0.01621
98 4PZ -0.05364 0.08197 0.25824 0.09825 0.12504
99 5PX -0.20492 0.12417 0.84965 0.12109 0.40421
100 5PY -0.31893 -0.18919 0.81431 0.45065 0.04083
101 5PZ -0.60410 0.29312 1.28866 0.84418 -0.19124
102 6D 0 0.02535 0.05796 -0.20362 -0.00255 0.00895
103 6D+1 0.05190 -0.05769 -0.12371 -0.13711 -0.00627
104 6D-1 0.00927 -0.06049 -0.01018 -0.06151 -0.08168
105 6D+2 0.09341 0.15678 -0.00540 -0.08934 -0.03903
106 6D-2 0.02288 -0.00911 -0.06885 0.06680 0.13537
107 6 H 1S -0.17056 0.02738 -0.27917 0.14756 -0.00929
108 2S 1.81024 -0.73970 4.43367 -2.32055 0.12380
109 3S 0.36002 -0.20626 0.42682 -0.15593 0.01357
110 4PX -0.03464 0.02589 -0.11295 0.12000 0.18286
111 4PY -0.05521 0.15236 0.06309 -0.06116 0.01621
112 4PZ 0.05364 -0.08197 0.25824 -0.09825 0.12504
113 5PX -0.20492 0.12417 -0.84965 0.12109 -0.40421
114 5PY -0.31893 -0.18919 -0.81431 0.45065 -0.04083
115 5PZ 0.60410 -0.29312 1.28866 -0.84418 -0.19124
116 6D 0 0.02535 0.05796 0.20362 -0.00255 -0.00895
117 6D+1 -0.05190 0.05769 -0.12371 0.13711 -0.00627
118 6D-1 -0.00927 0.06049 -0.01018 0.06151 -0.08168
119 6D+2 0.09341 0.15678 0.00540 -0.08934 0.03903
120 6D-2 0.02288 -0.00911 0.06885 0.06680 -0.13537
76 77 78 79 80
V V V V V
Eigenvalues -- 3.23511 3.26857 3.34946 3.36059 3.37041
1 1 C 1S 0.00000 0.00638 0.00752 0.00000 -0.00098
2 2S 0.00000 -0.01496 -0.01321 0.00000 0.01074
3 3S 0.00000 -0.03530 -0.05844 0.00000 0.02507
4 4S 0.00000 -0.13102 0.21359 0.00000 -0.32888
5 5PX 0.00000 0.16632 -0.41511 0.00000 -0.57501
6 5PY 0.00000 0.02064 0.04322 0.00000 -0.09782
7 5PZ 0.02819 0.00000 0.00000 -0.70928 0.00000
8 6PX 0.00000 -0.77623 1.74723 0.00000 2.61486
9 6PY 0.00000 -0.10769 -0.15199 0.00000 0.29011
10 6PZ -0.09019 0.00000 0.00000 3.23183 0.00000
11 7PX 0.00000 0.17448 0.00229 0.00000 1.06088
12 7PY 0.00000 0.01641 -0.15314 0.00000 0.18022
13 7PZ 0.40042 0.00000 0.00000 0.99314 0.00000
14 8D 0 0.00000 -0.66025 0.42037 0.00000 0.03015
15 8D+1 -0.68107 0.00000 0.00000 0.37768 0.00000
16 8D-1 0.10417 0.00000 0.00000 0.73770 0.00000
17 8D+2 0.00000 0.33812 -0.29247 0.00000 -0.09589
18 8D-2 0.00000 0.03466 -0.08430 0.00000 0.83078
19 9D 0 0.00000 0.95071 -0.42381 0.00000 0.93452
20 9D+1 1.24435 0.00000 0.00000 0.39332 0.00000
21 9D-1 -0.36285 0.00000 0.00000 -0.30322 0.00000
22 9D+2 0.00000 -0.48323 0.06318 0.00000 -0.44718
23 9D-2 0.00000 -0.48711 0.35143 0.00000 -0.74944
24 10F 0 -0.17118 0.00000 0.00000 -0.03593 0.00000
25 10F+1 0.00000 -0.08358 -0.17680 0.00000 0.03041
26 10F-1 0.00000 0.31303 0.13379 0.00000 -0.24476
27 10F+2 -0.25147 0.00000 0.00000 -0.03381 0.00000
28 10F-2 0.39068 0.00000 0.00000 -0.28616 0.00000
29 10F+3 0.00000 -0.12745 -0.57743 0.00000 0.14119
30 10F-3 0.00000 -0.27846 -0.18346 0.00000 0.23461
31 2 S 1S 0.00000 -0.00064 0.00018 0.00000 -0.00019
32 2S 0.00000 0.01689 0.07327 0.00000 0.00953
33 3S 0.00000 0.01318 0.11471 0.00000 0.00678
34 4S 0.00000 0.00117 -0.04770 0.00000 -0.02355
35 5S 0.00000 -0.39274 -0.65681 0.00000 0.15852
36 6PX 0.00000 -0.06964 -0.05497 0.00000 -0.07478
37 6PY 0.00000 0.00017 -0.03476 0.00000 0.01760
38 6PZ -0.05309 0.00000 0.00000 -0.06663 0.00000
39 7PX 0.00000 -0.53881 -0.42100 0.00000 -0.59202
40 7PY 0.00000 0.07845 -0.17294 0.00000 0.17744
41 7PZ -0.26643 0.00000 0.00000 -0.43823 0.00000
42 8PX 0.00000 0.23144 0.20288 0.00000 0.27134
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108 2S 0.36565 0.19843 -0.44719 2.28536 -1.16151
109 3S -0.00408 0.11487 -0.02123 0.55836 -0.28132
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112 4PZ 0.14557 -0.06904 0.02786 -0.26002 0.20197
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118 6D-1 -0.18117 -0.00917 0.08668 -0.20127 0.08436
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81 82 83 84 85
V V V V V
Eigenvalues -- 3.39496 3.58861 3.59976 3.60593 3.66353
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62 12F-2 0.15885 -0.20703 -0.21925 0.00000 0.00000
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65 3 H 1S 0.00000 0.00000 0.00000 0.07738 0.00612
66 2S 0.00000 0.00000 0.00000 -0.57522 -0.34609
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101 5PZ 0.41459 0.23528 0.38571 -0.00768 0.31946
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103 6D+1 -0.06372 0.04200 -0.05941 -0.03239 -0.18752
104 6D-1 0.04608 0.08686 -0.26605 -0.04168 0.15371
105 6D+2 -0.14346 0.03917 -0.15440 0.06853 0.17462
106 6D-2 -0.05367 -0.32547 0.25177 -0.14145 0.03774
107 6 H 1S 0.04516 0.11689 0.10716 -0.18672 0.08225
108 2S 0.36977 0.56212 0.64384 -0.46922 -0.55530
109 3S -0.07829 0.16559 0.17707 -0.14135 -0.16405
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111 4PY -0.08959 0.05392 0.05246 0.03211 0.05734
112 4PZ -0.11054 0.06469 -0.12323 -0.04097 0.17015
113 5PX -0.37084 -0.29357 -0.00809 0.03725 0.37175
114 5PY 0.42407 -0.17607 -0.20631 0.37128 -0.12444
115 5PZ 0.41459 0.23528 0.38571 0.00768 -0.31946
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118 6D-1 0.04608 0.08686 -0.26605 0.04168 -0.15371
119 6D+2 0.14346 -0.03917 0.15440 0.06853 0.17462
120 6D-2 0.05367 0.32547 -0.25177 -0.14145 0.03774
86 87 88 89 90
V V V V V
Eigenvalues -- 3.70933 3.73997 3.77133 3.83936 3.88300
1 1 C 1S 0.00000 0.01327 -0.06878 -0.00996 0.02543
2 2S 0.00000 0.15000 0.06515 0.44658 0.01676
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9 6PY 0.00000 1.38185 -1.08949 2.19167 0.89580
10 6PZ 3.54672 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.69918 0.26937 -0.23198 0.23054
12 7PY 0.00000 0.71332 -0.69673 1.31267 0.38499
13 7PZ 0.72063 0.00000 0.00000 0.00000 0.00000
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112 4PZ -0.17920 0.06669 0.06199 0.20683 0.01266
113 5PX -0.54854 0.71578 0.07785 0.08391 0.12957
114 5PY -0.54150 0.39408 0.14995 0.02970 0.03132
115 5PZ 1.44706 -0.76994 -0.26534 -0.24248 -0.62515
116 6D 0 0.07949 -0.12954 -0.20512 -0.12320 -0.12270
117 6D+1 -0.47864 0.15311 0.15653 0.07792 -0.11652
118 6D-1 -0.08281 0.04778 0.11600 0.10471 -0.10380
119 6D+2 -0.33971 0.11793 -0.01837 -0.15333 -0.12737
120 6D-2 -0.07641 -0.06538 -0.18292 -0.01792 -0.36391
91 92 93 94 95
V V V V V
Eigenvalues -- 3.88345 3.97487 4.05612 4.08206 4.09015
1 1 C 1S 0.00000 0.00000 0.03757 0.00000 -0.00545
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10 6PZ 2.27347 0.07773 0.00000 0.21252 0.00000
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13 7PZ 0.37549 0.03878 0.00000 0.78108 0.00000
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16 8D-1 -0.34566 -0.02702 0.00000 -0.41303 0.00000
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18 8D-2 0.00000 0.00000 -0.02519 0.00000 -0.40902
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21 9D-1 1.90024 0.20183 0.00000 1.06894 0.00000
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23 9D-2 0.00000 0.00000 -0.28882 0.00000 1.12228
24 10F 0 0.27869 0.02576 0.00000 -0.18711 0.00000
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27 10F+2 0.29272 0.01365 0.00000 -0.20052 0.00000
28 10F-2 0.38434 -0.02418 0.00000 -0.42555 0.00000
29 10F+3 0.00000 0.00000 -0.23776 0.00000 -0.30841
30 10F-3 0.00000 0.00000 0.15566 0.00000 0.07821
31 2 S 1S 0.00000 0.00000 -0.00300 0.00000 0.00025
32 2S 0.00000 0.00000 -0.25347 0.00000 0.01711
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34 4S 0.00000 0.00000 0.32273 0.00000 -0.06887
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41 7PZ 0.58326 -0.11258 0.00000 0.28475 0.00000
42 8PX 0.00000 0.00000 0.23854 0.00000 -0.16598
43 8PY 0.00000 0.00000 -0.06019 0.00000 -0.08729
44 8PZ -0.32139 0.07068 0.00000 -0.12722 0.00000
45 9PX 0.00000 0.00000 -0.26070 0.00000 0.04746
46 9PY 0.00000 0.00000 0.33199 0.00000 0.05614
47 9PZ 0.09437 0.18904 0.00000 -0.17947 0.00000
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49 10D+1 0.02581 0.05154 0.00000 -0.00913 0.00000
50 10D-1 0.63912 0.09805 0.00000 0.07114 0.00000
51 10D+2 0.00000 0.00000 -0.42769 0.00000 0.10175
52 10D-2 0.00000 0.00000 -0.14573 0.00000 0.09060
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55 11D-1 -0.04792 -0.00839 0.00000 0.05013 0.00000
56 11D+2 0.00000 0.00000 0.03043 0.00000 -0.02442
57 11D-2 0.00000 0.00000 -0.04444 0.00000 0.03064
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61 12F+2 -0.32928 -0.26795 0.00000 -0.03119 0.00000
62 12F-2 0.09275 0.04440 0.00000 -0.06226 0.00000
63 12F+3 0.00000 0.00000 0.03177 0.00000 -0.01984
64 12F-3 0.00000 0.00000 -0.26282 0.00000 0.03193
65 3 H 1S 0.00000 0.00000 -0.07376 0.00000 0.04074
66 2S 0.00000 0.00000 0.63334 0.00000 -0.44094
67 3S 0.00000 0.00000 0.09305 0.00000 -0.18593
68 4PX 0.00000 0.00000 0.21173 0.00000 -0.21517
69 4PY 0.00000 0.00000 0.91711 0.00000 -0.24801
70 4PZ -0.05092 1.21160 0.00000 -0.14371 0.00000
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72 5PY 0.00000 0.00000 -0.41641 0.00000 0.04523
73 5PZ 0.01195 -0.61496 0.00000 0.07312 0.00000
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76 6D-1 -0.22972 0.01862 0.00000 0.05187 0.00000
77 6D+2 0.00000 0.00000 -0.07064 0.00000 -0.06227
78 6D-2 0.00000 0.00000 -0.22161 0.00000 0.01662
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80 2S 0.00000 0.00000 -0.87779 0.00000 0.57010
81 3S 0.00000 0.00000 -0.20678 0.00000 0.30608
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83 4PY 0.00000 0.00000 -0.14497 0.00000 -0.38458
84 4PZ -0.06888 0.13097 0.00000 0.61829 0.00000
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86 5PY 0.00000 0.00000 0.15780 0.00000 0.64523
87 5PZ -0.09834 -0.09785 0.00000 -0.92963 0.00000
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90 6D-1 -0.39244 -0.09595 0.00000 -0.48509 0.00000
91 6D+2 0.00000 0.00000 -0.20467 0.00000 0.10530
92 6D-2 0.00000 0.00000 0.15159 0.00000 0.16357
93 5 H 1S -0.35815 -0.00127 0.22753 0.17142 0.07492
94 2S -1.97338 -0.15508 0.12508 -0.42023 -0.25936
95 3S -0.34430 -0.01215 -0.03050 -0.24673 -0.10312
96 4PX 0.04014 -0.03445 -0.09372 -0.34474 0.45980
97 4PY -0.32849 0.00182 0.35190 0.23377 0.06137
98 4PZ -0.03682 0.00536 -0.12510 0.07583 -0.25554
99 5PX 0.57222 0.05694 -0.09806 0.53404 -0.60662
100 5PY 0.32941 -0.00449 -0.41362 -0.46288 -0.18365
101 5PZ 0.95249 0.03405 0.03650 -0.09112 0.43670
102 6D 0 -0.10782 -0.02086 0.01308 0.10048 -0.17770
103 6D+1 -0.03655 -0.03790 0.09380 -0.13642 0.06064
104 6D-1 -0.36715 0.00036 0.16971 0.01235 0.28731
105 6D+2 -0.25533 0.01213 -0.11566 -0.11044 0.21994
106 6D-2 -0.03155 0.00836 -0.03482 0.27227 -0.26648
107 6 H 1S 0.35815 0.00127 0.22753 -0.17142 0.07492
108 2S 1.97338 0.15508 0.12508 0.42023 -0.25936
109 3S 0.34430 0.01215 -0.03050 0.24673 -0.10312
110 4PX -0.04014 0.03445 -0.09372 0.34474 0.45980
111 4PY 0.32849 -0.00182 0.35190 -0.23377 0.06137
112 4PZ -0.03682 0.00536 0.12510 0.07583 0.25554
113 5PX -0.57222 -0.05694 -0.09806 -0.53404 -0.60662
114 5PY -0.32941 0.00449 -0.41362 0.46288 -0.18365
115 5PZ 0.95249 0.03405 -0.03650 -0.09112 -0.43670
116 6D 0 0.10782 0.02086 0.01308 -0.10048 -0.17770
117 6D+1 -0.03655 -0.03790 -0.09380 -0.13642 -0.06064
118 6D-1 -0.36715 0.00036 -0.16971 0.01235 -0.28731
119 6D+2 0.25533 -0.01213 -0.11566 0.11044 0.21994
120 6D-2 0.03155 -0.00836 -0.03482 -0.27227 -0.26648
96 97 98 99 100
V V V V V
Eigenvalues -- 4.16947 4.27577 4.29452 4.29721 4.35913
1 1 C 1S 0.02919 0.00000 0.01600 0.00000 -0.06889
2 2S 0.06378 0.00000 0.06524 0.00000 -0.08672
3 3S 0.03985 0.00000 0.01654 0.00000 0.06856
4 4S -0.32605 0.00000 -0.00145 0.00000 0.44661
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6 5PY -0.21536 0.00000 -0.16466 0.00000 0.12739
7 5PZ 0.00000 -0.14794 0.00000 0.04035 0.00000
8 6PX -0.12664 0.00000 -0.21415 0.00000 -0.61147
9 6PY 0.81925 0.00000 0.35743 0.00000 -0.38356
10 6PZ 0.00000 -0.31425 0.00000 0.11209 0.00000
11 7PX -0.11399 0.00000 -0.48011 0.00000 -0.03268
12 7PY -0.50260 0.00000 0.06999 0.00000 -0.22054
13 7PZ 0.00000 -0.60686 0.00000 0.00487 0.00000
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16 8D-1 0.00000 -0.04535 0.00000 -0.01757 0.00000
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18 8D-2 0.06411 0.00000 0.01401 0.00000 0.07448
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20 9D+1 0.00000 0.45582 0.00000 -0.27102 0.00000
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22 9D+2 0.08360 0.00000 0.07540 0.00000 -0.33618
23 9D-2 -0.24816 0.00000 -0.56665 0.00000 -0.01784
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28 10F-2 0.00000 -0.40873 0.00000 0.23522 0.00000
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30 10F-3 -0.17188 0.00000 0.10598 0.00000 0.07776
31 2 S 1S -0.00815 0.00000 0.00568 0.00000 -0.00238
32 2S -0.13088 0.00000 0.27175 0.00000 -0.31348
33 3S -0.38596 0.00000 0.49929 0.00000 -0.48489
34 4S -0.00760 0.00000 -0.33990 0.00000 0.42152
35 5S 0.68270 0.00000 0.05778 0.00000 -0.05853
36 6PX -0.02381 0.00000 -0.01629 0.00000 0.02299
37 6PY 0.08180 0.00000 0.01094 0.00000 -0.03408
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39 7PX -0.17376 0.00000 -0.33958 0.00000 0.39837
40 7PY 0.42042 0.00000 0.40879 0.00000 -0.16963
41 7PZ 0.00000 0.10619 0.00000 0.63689 0.00000
42 8PX 0.07599 0.00000 0.14014 0.00000 -0.15686
43 8PY -0.30697 0.00000 -0.07462 0.00000 0.09236
44 8PZ 0.00000 -0.02249 0.00000 -0.22378 0.00000
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46 9PY 0.41301 0.00000 -0.12940 0.00000 -0.01502
47 9PZ 0.00000 0.13100 0.00000 0.03514 0.00000
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52 10D-2 -0.15285 0.00000 -0.07040 0.00000 0.51788
53 11D 0 0.06440 0.00000 -0.02754 0.00000 0.00223
54 11D+1 0.00000 0.06888 0.00000 0.16811 0.00000
55 11D-1 0.00000 -0.06998 0.00000 0.00951 0.00000
56 11D+2 0.07724 0.00000 -0.17019 0.00000 0.14132
57 11D-2 -0.06461 0.00000 -0.06365 0.00000 0.07867
58 12F 0 0.00000 -0.08077 0.00000 -0.41391 0.00000
59 12F+1 0.01810 0.00000 0.13779 0.00000 -0.18050
60 12F-1 -0.16368 0.00000 -0.13599 0.00000 -0.07087
61 12F+2 0.00000 0.23644 0.00000 0.33365 0.00000
62 12F-2 0.00000 -0.16752 0.00000 -0.04642 0.00000
63 12F+3 -0.00520 0.00000 0.06481 0.00000 0.30101
64 12F-3 -0.40959 0.00000 0.03518 0.00000 0.56899
65 3 H 1S 0.05467 0.00000 0.02023 0.00000 -0.04231
66 2S -0.01080 0.00000 0.15732 0.00000 -0.46098
67 3S -0.02745 0.00000 -0.21502 0.00000 0.02869
68 4PX 0.14831 0.00000 -0.47377 0.00000 0.50354
69 4PY 0.29799 0.00000 -0.12529 0.00000 0.23635
70 4PZ 0.00000 0.20884 0.00000 0.36514 0.00000
71 5PX -0.11358 0.00000 0.27082 0.00000 -0.22062
72 5PY -0.06788 0.00000 0.10379 0.00000 -0.80526
73 5PZ 0.00000 -0.37836 0.00000 -0.82061 0.00000
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80 2S -0.31401 0.00000 -0.30700 0.00000 -0.25222
81 3S -0.07755 0.00000 -0.33948 0.00000 -0.03060
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85 5PX -0.16792 0.00000 -0.44940 0.00000 -0.17337
86 5PY 0.53317 0.00000 -0.41832 0.00000 -0.00119
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97 4PY -0.47256 -0.05885 -0.11261 0.20111 0.02981
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100 5PY 0.52153 0.09718 0.22024 -0.25817 -0.08473
101 5PZ -0.11114 -0.11048 -0.43471 0.22463 -0.20372
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103 6D+1 -0.15753 0.10577 0.04123 0.02602 -0.17667
104 6D-1 0.07552 -0.12060 0.14191 0.11284 0.22716
105 6D+2 0.24447 0.24021 0.16563 -0.14399 0.13856
106 6D-2 0.05337 0.27329 -0.35253 -0.02344 -0.02774
107 6 H 1S -0.02758 -0.08366 0.06604 0.05653 -0.01505
108 2S -0.11492 -0.17505 -0.07039 0.10612 0.19552
109 3S 0.08302 -0.38152 0.20589 0.05836 -0.00156
110 4PX -0.09186 -0.32577 -0.33579 0.05560 0.00362
111 4PY -0.47256 0.05885 -0.11261 -0.20111 0.02981
112 4PZ -0.23226 -0.00123 -0.28742 -0.11897 -0.11500
113 5PX 0.16160 0.46325 0.41693 -0.12944 0.00908
114 5PY 0.52153 -0.09718 0.22024 0.25817 -0.08473
115 5PZ 0.11114 -0.11048 0.43471 0.22463 0.20372
116 6D 0 0.14302 -0.15228 0.17540 0.23883 0.05865
117 6D+1 0.15753 0.10577 -0.04123 0.02602 0.17667
118 6D-1 -0.07552 -0.12060 -0.14191 0.11284 -0.22716
119 6D+2 0.24447 -0.24021 0.16563 0.14399 0.13856
120 6D-2 0.05337 -0.27329 -0.35253 0.02344 -0.02774
101 102 103 104 105
V V V V V
Eigenvalues -- 4.36734 4.40890 4.42843 4.44034 4.56344
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2 2S 0.00000 -0.08797 0.00000 0.27870 0.22810
3 3S 0.00000 -0.02206 0.00000 0.04893 0.10241
4 4S 0.00000 -0.02121 0.00000 0.12611 -0.28884
5 5PX 0.00000 -0.03933 0.00000 0.16438 -0.03459
6 5PY 0.00000 0.21799 0.00000 -0.49946 0.09583
7 5PZ 0.00368 0.00000 0.02276 0.00000 0.00000
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9 6PY 0.00000 -0.55049 0.00000 1.59198 0.32825
10 6PZ 0.05059 0.00000 0.49903 0.00000 0.00000
11 7PX 0.00000 0.80983 0.00000 0.57381 -0.22319
12 7PY 0.00000 -0.16046 0.00000 0.51527 0.63095
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18 8D-2 0.00000 -0.08464 0.00000 0.06648 -0.05913
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23 9D-2 0.00000 -0.41173 0.00000 -0.18331 -0.09766
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25 10F+1 0.00000 -0.05827 0.00000 0.15369 0.26461
26 10F-1 0.00000 0.01089 0.00000 -0.22693 -0.19572
27 10F+2 -0.13699 0.00000 -0.13980 0.00000 0.00000
28 10F-2 0.03008 0.00000 -0.07507 0.00000 0.00000
29 10F+3 0.00000 -0.24814 0.00000 0.06352 0.02889
30 10F-3 0.00000 0.13619 0.00000 -0.41600 -0.29035
31 2 S 1S 0.00000 -0.00427 0.00000 0.00357 0.00452
32 2S 0.00000 -0.42129 0.00000 0.60849 -0.25255
33 3S 0.00000 -0.66714 0.00000 0.87605 -0.23633
34 4S 0.00000 0.59122 0.00000 -0.95808 0.38931
35 5S 0.00000 -0.25224 0.00000 0.79970 0.44451
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41 7PZ 0.09470 0.00000 -0.21800 0.00000 0.00000
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61 12F+2 0.05188 0.00000 0.35863 0.00000 0.00000
62 12F-2 0.01195 0.00000 0.01424 0.00000 0.00000
63 12F+3 0.00000 0.29743 0.00000 -0.23522 -0.06566
64 12F-3 0.00000 -0.10799 0.00000 -0.12271 -0.17574
65 3 H 1S 0.00000 -0.10707 0.00000 0.17493 0.04199
66 2S 0.00000 -0.01608 0.00000 0.33532 -0.06786
67 3S 0.00000 0.10452 0.00000 -0.19018 0.02109
68 4PX 0.00000 0.58845 0.00000 -0.64371 -0.13115
69 4PY 0.00000 0.10657 0.00000 0.56510 -0.17535
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72 5PY 0.00000 0.05195 0.00000 -0.61686 0.40701
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78 6D-2 0.00000 -0.23173 0.00000 0.22493 -0.28445
79 4 H 1S 0.00000 -0.14588 0.00000 -0.00922 0.02478
80 2S 0.00000 0.85159 0.00000 -0.92605 0.04309
81 3S 0.00000 0.41499 0.00000 0.23486 -0.21324
82 4PX 0.00000 0.06298 0.00000 0.18002 0.15754
83 4PY 0.00000 0.53631 0.00000 0.31024 0.29382
84 4PZ -0.41443 0.00000 0.48553 0.00000 0.00000
85 5PX 0.00000 0.14415 0.00000 -0.53242 -0.19888
86 5PY 0.00000 -0.77584 0.00000 -0.17079 -0.50263
87 5PZ 0.52414 0.00000 -0.56437 0.00000 0.00000
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89 6D+1 0.59414 0.00000 -0.29187 0.00000 0.00000
90 6D-1 0.00966 0.00000 0.19498 0.00000 0.00000
91 6D+2 0.00000 -0.29721 0.00000 0.02813 -0.04741
92 6D-2 0.00000 -0.39321 0.00000 -0.15856 -0.35254
93 5 H 1S -0.00583 0.04968 0.14780 0.10593 -0.01320
94 2S -0.02387 -0.06561 -0.29278 -0.52063 0.09538
95 3S -0.02376 -0.16330 -0.39209 -0.29453 -0.04758
96 4PX -0.40958 0.38599 -0.08644 0.20526 -0.19291
97 4PY -0.01208 -0.25309 -0.54437 -0.12270 0.40996
98 4PZ 0.22358 -0.06759 0.23155 -0.30948 -0.14066
99 5PX 0.55683 -0.40589 0.09965 -0.23598 0.23541
100 5PY 0.02333 0.28801 0.73422 0.23344 -0.55291
101 5PZ -0.27584 0.10474 -0.24274 0.41382 0.20969
102 6D 0 0.43668 -0.06801 0.25086 0.00302 -0.11369
103 6D+1 -0.30765 0.05059 -0.03021 0.04886 -0.36743
104 6D-1 0.03713 -0.15430 -0.22328 -0.08709 0.22126
105 6D+2 -0.27567 0.28153 0.29404 0.10531 0.18807
106 6D-2 -0.14569 0.02009 -0.21311 0.18653 0.18189
107 6 H 1S 0.00583 0.04968 -0.14780 0.10593 -0.01320
108 2S 0.02387 -0.06561 0.29278 -0.52063 0.09538
109 3S 0.02376 -0.16330 0.39209 -0.29453 -0.04758
110 4PX 0.40958 0.38599 0.08644 0.20526 -0.19291
111 4PY 0.01208 -0.25309 0.54437 -0.12270 0.40996
112 4PZ 0.22358 0.06759 0.23155 0.30948 0.14066
113 5PX -0.55683 -0.40589 -0.09965 -0.23598 0.23541
114 5PY -0.02333 0.28801 -0.73422 0.23344 -0.55291
115 5PZ -0.27584 -0.10474 -0.24274 -0.41382 -0.20969
116 6D 0 -0.43668 -0.06801 -0.25086 0.00302 -0.11369
117 6D+1 -0.30765 -0.05059 -0.03021 -0.04886 0.36743
118 6D-1 0.03713 0.15430 -0.22328 0.08709 -0.22126
119 6D+2 0.27567 0.28153 -0.29404 0.10531 0.18807
120 6D-2 0.14569 0.02009 0.21311 0.18653 0.18189
106 107 108 109 110
V V V V V
Eigenvalues -- 4.68844 4.95171 5.04961 5.05492 5.27776
1 1 C 1S -0.17371 -0.24175 0.01593 0.00000 -0.26758
2 2S -0.40175 -0.16012 -0.02900 0.00000 0.29469
3 3S 0.09571 0.50183 -0.05568 0.00000 0.96688
4 4S -0.41480 -1.00669 0.07998 0.00000 0.02830
5 5PX 0.03096 -0.03401 -0.67675 0.00000 -0.02438
6 5PY 0.17538 -0.38741 -0.01161 0.00000 0.28144
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8 6PX -0.35785 0.17338 1.84832 0.00000 -0.11724
9 6PY -0.05176 2.25164 -0.13860 0.00000 -0.43485
10 6PZ 0.00000 0.00000 0.00000 1.90451 0.00000
11 7PX 0.18732 -0.05785 0.32917 0.00000 -0.00368
12 7PY -0.39562 0.42124 -0.03461 0.00000 -0.11898
13 7PZ 0.00000 0.00000 0.00000 0.25684 0.00000
14 8D 0 0.05297 0.06540 -0.20545 0.00000 0.47227
15 8D+1 0.00000 0.00000 0.00000 -0.19329 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.18220 0.00000
17 8D+2 0.11100 0.11889 0.11448 0.00000 0.76263
18 8D-2 0.07224 -0.02189 -0.12210 0.00000 0.04422
19 9D 0 -0.50879 0.16090 0.21876 0.00000 0.17585
20 9D+1 0.00000 0.00000 0.00000 0.21177 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.66304 0.00000
22 9D+2 -0.37199 0.33423 -0.23076 0.00000 0.32206
23 9D-2 -0.15783 -0.02235 0.61114 0.00000 -0.02231
24 10F 0 0.00000 0.00000 0.00000 0.43352 0.00000
25 10F+1 0.01478 0.22268 0.22450 0.00000 0.63284
26 10F-1 0.35792 0.16173 -0.17428 0.00000 -0.17436
27 10F+2 0.00000 0.00000 0.00000 0.70529 0.00000
28 10F-2 0.00000 0.00000 0.00000 -0.12682 0.00000
29 10F+3 -0.01073 -0.06708 0.71196 0.00000 -0.07673
30 10F-3 0.37757 0.26121 0.24961 0.00000 -0.29675
31 2 S 1S -0.00214 -0.01244 -0.00006 0.00000 -0.00358
32 2S -0.91507 0.51483 -0.03205 0.00000 -0.09979
33 3S -1.18495 0.35269 -0.04015 0.00000 -0.21867
34 4S 1.42344 -0.94826 0.04525 0.00000 0.09843
35 5S 1.05013 -0.34385 0.16002 0.00000 0.17827
36 6PX -0.10922 0.01052 0.01611 0.00000 -0.00470
37 6PY 0.02808 0.15165 -0.00319 0.00000 0.01054
38 6PZ 0.00000 0.00000 0.00000 0.00480 0.00000
39 7PX 0.19626 -1.32810 0.33455 0.00000 -0.17431
40 7PY -0.38425 1.58713 -0.09402 0.00000 0.19772
41 7PZ 0.00000 0.00000 0.00000 0.12479 0.00000
42 8PX 0.47767 -0.04914 -0.07320 0.00000 0.02798
43 8PY -0.08281 -0.59796 0.01312 0.00000 -0.06908
44 8PZ 0.00000 0.00000 0.00000 -0.03328 0.00000
45 9PX 0.38521 -0.42192 0.03696 0.00000 0.00610
46 9PY 0.10207 0.22754 -0.00371 0.00000 0.11548
47 9PZ 0.00000 0.00000 0.00000 -0.06326 0.00000
48 10D 0 -0.01451 -0.00772 -0.09200 0.00000 -0.08089
49 10D+1 0.00000 0.00000 0.00000 -0.05228 0.00000
50 10D-1 0.00000 0.00000 0.00000 0.05954 0.00000
51 10D+2 0.01104 -1.15323 0.21839 0.00000 -0.24868
52 10D-2 0.10730 0.07163 0.12398 0.00000 -0.00021
53 11D 0 -0.01756 0.13163 0.01596 0.00000 0.01717
54 11D+1 0.00000 0.00000 0.00000 0.01018 0.00000
55 11D-1 0.00000 0.00000 0.00000 0.07571 0.00000
56 11D+2 0.39749 -0.32093 0.03634 0.00000 -0.06415
57 11D-2 -0.06812 0.07028 0.06137 0.00000 0.01357
58 12F 0 0.00000 0.00000 0.00000 -0.07537 0.00000
59 12F+1 0.08025 0.12464 -0.07623 0.00000 0.03844
60 12F-1 0.04532 -0.20496 -0.05389 0.00000 -0.11727
61 12F+2 0.00000 0.00000 0.00000 -0.11960 0.00000
62 12F-2 0.00000 0.00000 0.00000 -0.04849 0.00000
63 12F+3 -0.12245 -0.17222 -0.04833 0.00000 -0.07818
64 12F-3 0.15255 -0.22919 0.16005 0.00000 -0.15551
65 3 H 1S 0.46457 -0.37886 0.05074 0.00000 0.02635
66 2S -0.81684 2.09961 -0.36177 0.00000 0.18274
67 3S -0.61832 0.36158 -0.05738 0.00000 -0.03259
68 4PX -0.67526 0.14840 0.00204 0.00000 -0.07053
69 4PY 0.26817 -0.05643 -0.01518 0.00000 0.07313
70 4PZ 0.00000 0.00000 0.00000 0.02264 0.00000
71 5PX 1.08726 -1.35846 0.15051 0.00000 -0.08143
72 5PY -0.41009 0.25649 -0.15344 0.00000 -0.01509
73 5PZ 0.00000 0.00000 0.00000 0.00298 0.00000
74 6D 0 0.39304 -0.30189 0.03937 0.00000 -0.00302
75 6D+1 0.00000 0.00000 0.00000 -0.01833 0.00000
76 6D-1 0.00000 0.00000 0.00000 0.00032 0.00000
77 6D+2 -0.52477 0.55157 0.01409 0.00000 0.06282
78 6D-2 0.24792 -0.20214 0.14477 0.00000 -0.07078
79 4 H 1S -0.15698 -0.29805 0.44594 0.00000 -0.09609
80 2S -0.07092 -0.12827 0.84478 0.00000 -0.51270
81 3S 0.31806 0.05936 -0.11902 0.00000 0.02538
82 4PX -0.42261 -0.50310 0.47003 0.00000 -0.31611
83 4PY 0.05290 0.08382 -0.42431 0.00000 0.25855
84 4PZ 0.00000 0.00000 0.00000 -0.08001 0.00000
85 5PX 0.12614 0.06871 -0.30105 0.00000 -0.14307
86 5PY -0.18975 -0.43607 -0.01660 0.00000 0.40965
87 5PZ 0.00000 0.00000 0.00000 -0.59669 0.00000
88 6D 0 0.03044 0.00429 0.35610 0.00000 0.34331
89 6D+1 0.00000 0.00000 0.00000 -0.69007 0.00000
90 6D-1 0.00000 0.00000 0.00000 0.16274 0.00000
91 6D+2 -0.16040 -0.35673 -0.53382 0.00000 -0.00441
92 6D-2 -0.13807 -0.35887 -0.18701 0.00000 0.62275
93 5 H 1S -0.13880 -0.32121 -0.19535 -0.38665 -0.11632
94 2S 0.42244 -0.23409 -0.35732 -0.70594 -0.29517
95 3S 0.09393 0.17653 0.03932 0.13174 0.02663
96 4PX 0.26593 0.22411 0.04316 0.14829 0.12048
97 4PY -0.06085 0.24765 0.19640 0.42186 0.29837
98 4PZ 0.33402 0.47381 0.14438 0.29740 0.24317
99 5PX -0.27268 -0.01858 -0.55854 0.09624 -0.00694
100 5PY -0.13109 -0.43808 0.05158 0.02694 0.42251
101 5PZ -0.26522 0.00435 0.10328 -0.35088 -0.01631
102 6D 0 -0.09138 -0.27300 -0.16845 0.59166 0.07527
103 6D+1 -0.02436 -0.10925 0.59135 0.32414 -0.16073
104 6D-1 0.07914 0.18034 -0.12196 -0.06878 -0.57635
105 6D+2 -0.10640 -0.21523 0.33766 0.00870 0.32300
106 6D-2 0.11917 0.10920 0.13353 -0.12237 -0.27434
107 6 H 1S -0.13880 -0.32121 -0.19535 0.38665 -0.11632
108 2S 0.42244 -0.23409 -0.35732 0.70594 -0.29517
109 3S 0.09393 0.17653 0.03932 -0.13174 0.02663
110 4PX 0.26593 0.22411 0.04316 -0.14829 0.12048
111 4PY -0.06085 0.24765 0.19640 -0.42186 0.29837
112 4PZ -0.33402 -0.47381 -0.14438 0.29740 -0.24317
113 5PX -0.27268 -0.01858 -0.55854 -0.09624 -0.00694
114 5PY -0.13109 -0.43808 0.05158 -0.02694 0.42251
115 5PZ 0.26522 -0.00435 -0.10328 -0.35088 0.01631
116 6D 0 -0.09138 -0.27300 -0.16845 -0.59166 0.07527
117 6D+1 0.02436 0.10925 -0.59135 0.32414 0.16073
118 6D-1 -0.07914 -0.18034 0.12196 -0.06878 0.57635
119 6D+2 -0.10640 -0.21523 0.33766 -0.00870 0.32300
120 6D-2 0.11917 0.10920 0.13353 0.12237 -0.27434
111 112 113 114 115
V V V V V
Eigenvalues -- 5.36428 5.39204 5.47367 5.55005 5.55946
1 1 C 1S 0.00000 -0.00562 0.00000 -0.02085 0.00000
2 2S 0.00000 -0.25223 0.00000 -1.17458 0.00000
3 3S 0.00000 -0.17714 0.00000 -0.91034 0.00000
4 4S 0.00000 -0.17609 0.00000 -1.85482 0.00000
5 5PX 0.00000 0.38678 0.00000 0.08047 0.00000
6 5PY 0.00000 0.00263 0.00000 -0.14750 0.00000
7 5PZ 0.40364 0.00000 -0.00614 0.00000 0.12081
8 6PX 0.00000 1.26013 0.00000 1.61108 0.00000
9 6PY 0.00000 -0.17699 0.00000 -0.86257 0.00000
10 6PZ 1.46577 0.00000 0.36871 0.00000 3.01272
11 7PX 0.00000 0.30875 0.00000 0.34232 0.00000
12 7PY 0.00000 -0.09560 0.00000 -0.04412 0.00000
13 7PZ 0.30416 0.00000 0.06823 0.00000 0.70303
14 8D 0 0.00000 0.33637 0.00000 -0.08317 0.00000
15 8D+1 0.38618 0.00000 0.01069 0.00000 -0.27484
16 8D-1 -0.21467 0.00000 -0.01706 0.00000 0.57232
17 8D+2 0.00000 -0.17732 0.00000 0.11257 0.00000
18 8D-2 0.00000 -0.28743 0.00000 0.36701 0.00000
19 9D 0 0.00000 0.25075 0.00000 -0.29475 0.00000
20 9D+1 0.25145 0.00000 0.04399 0.00000 -0.82863
21 9D-1 -0.68317 0.00000 -0.00649 0.00000 1.23748
22 9D+2 0.00000 -0.06916 0.00000 0.33580 0.00000
23 9D-2 0.00000 -0.70143 0.00000 0.81696 0.00000
24 10F 0 0.34374 0.00000 1.42044 0.00000 -0.23872
25 10F+1 0.00000 0.34029 0.00000 0.71485 0.00000
26 10F-1 0.00000 -0.53858 0.00000 -0.05844 0.00000
27 10F+2 0.78538 0.00000 -0.92961 0.00000 -0.18336
28 10F-2 -0.66326 0.00000 -0.22231 0.00000 -0.53709
29 10F+3 0.00000 0.64094 0.00000 -0.49879 0.00000
30 10F-3 0.00000 0.63196 0.00000 0.13426 0.00000
31 2 S 1S 0.00000 -0.00008 0.00000 0.01300 0.00000
32 2S 0.00000 -0.08757 0.00000 0.27450 0.00000
33 3S 0.00000 -0.10581 0.00000 0.63860 0.00000
34 4S 0.00000 0.14890 0.00000 -0.34093 0.00000
35 5S 0.00000 0.16569 0.00000 0.33567 0.00000
36 6PX 0.00000 -0.00957 0.00000 0.02778 0.00000
37 6PY 0.00000 -0.00512 0.00000 -0.02072 0.00000
38 6PZ -0.01794 0.00000 -0.00013 0.00000 0.02205
39 7PX 0.00000 -0.02453 0.00000 0.71841 0.00000
40 7PY 0.00000 -0.04310 0.00000 -0.15956 0.00000
41 7PZ -0.17926 0.00000 0.01015 0.00000 0.16433
42 8PX 0.00000 0.03726 0.00000 -0.11298 0.00000
43 8PY 0.00000 0.02391 0.00000 0.09976 0.00000
44 8PZ 0.06252 0.00000 -0.00318 0.00000 -0.07728
45 9PX 0.00000 0.13260 0.00000 0.05803 0.00000
46 9PY 0.00000 -0.00112 0.00000 0.02962 0.00000
47 9PZ -0.02422 0.00000 -0.00868 0.00000 -0.06283
48 10D 0 0.00000 0.00100 0.00000 -0.04121 0.00000
49 10D+1 0.01253 0.00000 0.01811 0.00000 0.13368
50 10D-1 -0.11711 0.00000 -0.01550 0.00000 0.09202
51 10D+2 0.00000 0.13083 0.00000 0.27270 0.00000
52 10D-2 0.00000 0.06816 0.00000 -0.02673 0.00000
53 11D 0 0.00000 -0.02395 0.00000 -0.08815 0.00000
54 11D+1 -0.03249 0.00000 -0.00009 0.00000 -0.03558
55 11D-1 -0.00150 0.00000 0.00478 0.00000 -0.01160
56 11D+2 0.00000 0.05103 0.00000 0.10197 0.00000
57 11D-2 0.00000 -0.03429 0.00000 -0.04010 0.00000
58 12F 0 0.01915 0.00000 -0.04467 0.00000 -0.04378
59 12F+1 0.00000 -0.03127 0.00000 -0.12537 0.00000
60 12F-1 0.00000 -0.04284 0.00000 0.10275 0.00000
61 12F+2 -0.00435 0.00000 0.03573 0.00000 -0.00854
62 12F-2 -0.04846 0.00000 -0.02975 0.00000 0.06872
63 12F+3 0.00000 0.04865 0.00000 0.08057 0.00000
64 12F-3 0.00000 0.16903 0.00000 -0.09116 0.00000
65 3 H 1S 0.00000 0.08305 0.00000 0.04467 0.00000
66 2S 0.00000 -0.25787 0.00000 -0.77070 0.00000
67 3S 0.00000 -0.12802 0.00000 -0.05946 0.00000
68 4PX 0.00000 -0.02241 0.00000 0.08979 0.00000
69 4PY 0.00000 0.05172 0.00000 -0.00428 0.00000
70 4PZ -0.00332 0.00000 -0.01679 0.00000 -0.01936
71 5PX 0.00000 0.12124 0.00000 0.45457 0.00000
72 5PY 0.00000 -0.24486 0.00000 0.01037 0.00000
73 5PZ 0.01610 0.00000 -0.02185 0.00000 -0.03327
74 6D 0 0.00000 0.05638 0.00000 0.08208 0.00000
75 6D+1 -0.01589 0.00000 0.04175 0.00000 0.03049
76 6D-1 0.02236 0.00000 0.00673 0.00000 -0.00462
77 6D+2 0.00000 0.03306 0.00000 -0.20588 0.00000
78 6D-2 0.00000 0.17416 0.00000 -0.04073 0.00000
79 4 H 1S 0.00000 -0.62746 0.00000 -0.86481 0.00000
80 2S 0.00000 1.78876 0.00000 2.68092 0.00000
81 3S 0.00000 0.31614 0.00000 0.42796 0.00000
82 4PX 0.00000 -0.35762 0.00000 -0.19153 0.00000
83 4PY 0.00000 -0.39622 0.00000 0.34664 0.00000
84 4PZ -0.25296 0.00000 0.56533 0.00000 -0.32405
85 5PX 0.00000 1.20828 0.00000 1.80999 0.00000
86 5PY 0.00000 -0.92822 0.00000 -0.02661 0.00000
87 5PZ 0.05588 0.00000 0.23186 0.00000 -1.02163
88 6D 0 0.00000 -0.30861 0.00000 -0.27885 0.00000
89 6D+1 -0.04398 0.00000 0.57812 0.00000 -0.98644
90 6D-1 0.22185 0.00000 -0.41878 0.00000 0.02524
91 6D+2 0.00000 0.09267 0.00000 0.91649 0.00000
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93 5 H 1S 0.49565 0.19119 0.01914 -0.47094 0.42543
94 2S -1.45330 -0.57783 -0.26933 0.59368 -2.36773
95 3S -0.21318 -0.08307 -0.02360 0.18095 -0.28732
96 4PX -0.13625 -0.21384 0.53521 -0.03024 0.15220
97 4PY 0.33515 0.18780 0.10058 0.22672 -0.06303
98 4PZ -0.29442 -0.05434 -0.31250 0.26365 -0.02555
99 5PX 0.35328 0.22360 0.30379 -0.64277 1.16560
100 5PY 0.88173 0.52019 0.11774 -0.26168 0.10959
101 5PZ 0.84591 0.22399 -0.03322 -0.13589 1.02501
102 6D 0 -0.03939 0.14704 0.48354 -0.17936 -0.09010
103 6D+1 -0.07254 -0.00357 -0.34099 0.44108 -0.65053
104 6D-1 -0.80207 -0.51254 0.13374 0.11379 -0.03266
105 6D+2 0.28629 0.14575 -0.17544 0.25566 -0.48819
106 6D-2 -0.45861 -0.10969 -0.50788 0.12255 -0.09122
107 6 H 1S -0.49565 0.19119 -0.01914 -0.47094 -0.42543
108 2S 1.45330 -0.57783 0.26933 0.59368 2.36773
109 3S 0.21318 -0.08307 0.02360 0.18095 0.28732
110 4PX 0.13625 -0.21384 -0.53521 -0.03024 -0.15220
111 4PY -0.33515 0.18780 -0.10058 0.22672 0.06303
112 4PZ -0.29442 0.05434 -0.31250 -0.26365 -0.02555
113 5PX -0.35328 0.22360 -0.30379 -0.64277 -1.16560
114 5PY -0.88173 0.52019 -0.11774 -0.26168 -0.10959
115 5PZ 0.84591 -0.22399 -0.03322 0.13589 1.02501
116 6D 0 0.03939 0.14704 -0.48354 -0.17936 0.09010
117 6D+1 -0.07254 0.00357 -0.34099 -0.44108 -0.65053
118 6D-1 -0.80207 0.51254 0.13374 -0.11379 -0.03266
119 6D+2 -0.28629 0.14575 0.17544 0.25566 0.48819
120 6D-2 0.45861 -0.10969 0.50788 0.12255 0.09122
116 117 118 119 120
V V V V V
Eigenvalues -- 5.57888 5.97500 6.17816 6.19848 13.17189
1 1 C 1S -0.00288 0.04331 0.00000 0.00244 2.32476
2 2S 0.86535 -0.32431 0.00000 -0.05014 11.69139
3 3S 0.73698 -0.46359 0.00000 -0.05667 -2.62098
4 4S 1.41686 -1.04935 0.00000 -0.17736 6.42200
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Alpha Density Matrix:
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118 6D-1 -0.00001 0.00000 0.00001 0.00001 0.00002
119 6D+2 0.00000 0.00000 0.00001 0.00001 0.00001
120 6D-2 0.00001 0.00000 0.00000 -0.00001 -0.00003
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66 2S 0.08804
67 3S 0.03605 0.01619
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69 4PY 0.00064 0.00019 -0.00002 0.00002
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71 5PX -0.00536 -0.00183 0.00028 -0.00005 0.00000
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80 2S 0.01302 0.01113 -0.00027 -0.00026 0.00000
81 3S 0.01098 0.00712 -0.00038 -0.00011 0.00000
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83 4PY 0.00021 0.00009 -0.00001 -0.00001 0.00000
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94 2S -0.00501 -0.00260 0.00012 -0.00009 -0.00021
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108 2S -0.00501 -0.00260 0.00012 -0.00009 0.00021
109 3S -0.00670 -0.00299 0.00017 -0.00016 0.00022
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112 4PZ -0.00015 -0.00007 0.00001 0.00000 0.00001
113 5PX -0.00025 -0.00021 0.00001 0.00001 0.00000
114 5PY 0.00057 0.00055 -0.00002 -0.00004 0.00001
115 5PZ -0.00035 -0.00028 0.00000 0.00000 -0.00001
116 6D 0 -0.00005 -0.00002 0.00000 0.00000 0.00000
117 6D+1 0.00000 -0.00002 0.00000 0.00000 0.00000
118 6D-1 0.00003 0.00006 0.00000 0.00000 0.00000
119 6D+2 0.00001 0.00005 0.00000 -0.00001 0.00000
120 6D-2 -0.00004 -0.00004 0.00000 0.00000 0.00000
71 72 73 74 75
71 5PX 0.00043
72 5PY -0.00010 0.00015
73 5PZ 0.00000 0.00000 0.00048
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75 6D+1 0.00000 0.00000 -0.00006 0.00000 0.00001
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77 6D+2 -0.00006 0.00001 0.00000 -0.00001 0.00000
78 6D-2 0.00003 -0.00003 0.00000 0.00000 0.00000
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80 2S 0.00021 -0.00048 0.00000 0.00006 0.00000
81 3S -0.00017 -0.00029 0.00000 0.00000 0.00000
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83 4PY 0.00000 -0.00003 0.00000 0.00000 0.00000
84 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
85 5PX 0.00002 -0.00002 0.00000 0.00001 0.00000
86 5PY 0.00003 -0.00014 0.00000 0.00001 0.00000
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91 6D+2 0.00000 -0.00002 0.00000 0.00000 0.00000
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94 2S 0.00023 -0.00061 -0.00092 0.00001 0.00010
95 3S 0.00035 -0.00057 -0.00093 0.00005 0.00011
96 4PX -0.00001 0.00002 0.00002 0.00000 0.00000
97 4PY 0.00002 -0.00004 -0.00001 0.00000 0.00000
98 4PZ -0.00001 0.00003 0.00002 0.00000 0.00000
99 5PX 0.00000 0.00002 -0.00001 0.00000 0.00000
100 5PY 0.00004 -0.00012 -0.00004 0.00001 0.00001
101 5PZ 0.00000 0.00004 -0.00003 0.00000 0.00000
102 6D 0 0.00000 -0.00001 -0.00001 0.00000 0.00000
103 6D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
104 6D-1 -0.00001 0.00001 0.00000 0.00000 0.00000
105 6D+2 0.00001 -0.00002 -0.00001 0.00000 0.00000
106 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000
107 6 H 1S 0.00018 -0.00039 0.00053 0.00000 -0.00006
108 2S 0.00023 -0.00061 0.00092 0.00001 -0.00010
109 3S 0.00035 -0.00057 0.00093 0.00005 -0.00011
110 4PX -0.00001 0.00002 -0.00002 0.00000 0.00000
111 4PY 0.00002 -0.00004 0.00001 0.00000 0.00000
112 4PZ 0.00001 -0.00003 0.00002 0.00000 0.00000
113 5PX 0.00000 0.00002 0.00001 0.00000 0.00000
114 5PY 0.00004 -0.00012 0.00004 0.00001 -0.00001
115 5PZ 0.00000 -0.00004 -0.00003 0.00000 0.00000
116 6D 0 0.00000 -0.00001 0.00001 0.00000 0.00000
117 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
118 6D-1 0.00001 -0.00001 0.00000 0.00000 0.00000
119 6D+2 0.00001 -0.00002 0.00001 0.00000 0.00000
120 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000
76 77 78 79 80
76 6D-1 0.00000
77 6D+2 0.00000 0.00001
78 6D-2 0.00000 0.00000 0.00001
79 4 H 1S 0.00000 0.00000 0.00012 0.03696
80 2S 0.00000 0.00001 0.00018 0.05647 0.08768
81 3S 0.00000 0.00005 0.00010 0.02039 0.03255
82 4PX 0.00000 0.00000 0.00001 0.00313 0.00473
83 4PY 0.00000 0.00000 0.00001 -0.00090 -0.00143
84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
85 5PX 0.00000 0.00000 0.00001 0.00352 0.00554
86 5PY 0.00000 0.00000 0.00003 -0.00109 -0.00187
87 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D 0 0.00000 0.00000 0.00000 -0.00044 -0.00069
89 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
91 6D+2 0.00000 0.00000 0.00000 0.00061 0.00095
92 6D-2 0.00000 0.00000 0.00000 -0.00039 -0.00063
93 5 H 1S 0.00003 -0.00002 0.00005 -0.00339 -0.00978
94 2S 0.00005 -0.00003 0.00008 -0.00897 -0.01982
95 3S 0.00001 -0.00004 0.00011 -0.00618 -0.01128
96 4PX 0.00000 0.00000 -0.00001 -0.00059 -0.00077
97 4PY 0.00000 0.00000 0.00001 0.00042 0.00076
98 4PZ 0.00000 0.00000 0.00000 0.00038 0.00097
99 5PX 0.00000 0.00000 0.00000 -0.00115 -0.00177
100 5PY 0.00000 0.00000 0.00003 0.00088 0.00137
101 5PZ 0.00000 0.00000 0.00000 0.00150 0.00268
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103 6D+1 0.00000 0.00000 0.00000 0.00009 0.00009
104 6D-1 0.00000 0.00000 0.00000 -0.00022 -0.00038
105 6D+2 0.00000 0.00000 0.00000 0.00018 0.00027
106 6D-2 0.00000 0.00000 0.00000 -0.00003 -0.00005
107 6 H 1S -0.00003 -0.00002 0.00005 -0.00339 -0.00978
108 2S -0.00005 -0.00003 0.00008 -0.00897 -0.01982
109 3S -0.00001 -0.00004 0.00011 -0.00618 -0.01128
110 4PX 0.00000 0.00000 -0.00001 -0.00059 -0.00077
111 4PY 0.00000 0.00000 0.00001 0.00042 0.00076
112 4PZ 0.00000 0.00000 0.00000 -0.00038 -0.00097
113 5PX 0.00000 0.00000 0.00000 -0.00115 -0.00177
114 5PY 0.00000 0.00000 0.00003 0.00088 0.00137
115 5PZ 0.00000 0.00000 0.00000 -0.00150 -0.00268
116 6D 0 0.00000 0.00000 0.00000 -0.00025 -0.00045
117 6D+1 0.00000 0.00000 0.00000 -0.00009 -0.00009
118 6D-1 0.00000 0.00000 0.00000 0.00022 0.00038
119 6D+2 0.00000 0.00000 0.00000 0.00018 0.00027
120 6D-2 0.00000 0.00000 0.00000 -0.00003 -0.00005
81 82 83 84 85
81 3S 0.01325
82 4PX 0.00168 0.00027
83 4PY -0.00044 -0.00007 0.00004
84 4PZ 0.00000 0.00000 0.00000 0.00002
85 5PX 0.00206 0.00029 -0.00010 0.00000 0.00036
86 5PY -0.00054 -0.00008 0.00009 0.00000 -0.00014
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88 6D 0 -0.00025 -0.00004 0.00001 0.00000 -0.00004
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90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
91 6D+2 0.00037 0.00005 -0.00001 0.00000 0.00006
92 6D-2 -0.00020 -0.00003 0.00002 0.00000 -0.00004
93 5 H 1S -0.00546 -0.00011 0.00042 0.00067 -0.00093
94 2S -0.00955 -0.00053 0.00070 0.00108 -0.00166
95 3S -0.00453 -0.00045 0.00038 0.00044 -0.00082
96 4PX -0.00023 -0.00005 0.00000 -0.00003 -0.00004
97 4PY 0.00039 0.00003 0.00000 -0.00003 0.00005
98 4PZ 0.00050 0.00002 -0.00004 -0.00004 0.00009
99 5PX -0.00065 -0.00010 0.00003 -0.00005 -0.00011
100 5PY 0.00073 0.00008 0.00002 -0.00003 0.00008
101 5PZ 0.00109 0.00011 -0.00007 -0.00005 0.00019
102 6D 0 -0.00017 -0.00002 0.00002 0.00000 -0.00003
103 6D+1 0.00002 0.00001 0.00000 0.00001 0.00000
104 6D-1 -0.00018 -0.00002 0.00000 0.00001 -0.00003
105 6D+2 0.00012 0.00002 0.00000 0.00000 0.00002
106 6D-2 -0.00004 0.00000 0.00000 0.00001 0.00000
107 6 H 1S -0.00546 -0.00011 0.00042 -0.00067 -0.00093
108 2S -0.00955 -0.00053 0.00070 -0.00108 -0.00166
109 3S -0.00453 -0.00045 0.00038 -0.00044 -0.00082
110 4PX -0.00023 -0.00005 0.00000 0.00003 -0.00004
111 4PY 0.00039 0.00003 0.00000 0.00003 0.00005
112 4PZ -0.00050 -0.00002 0.00004 -0.00004 -0.00009
113 5PX -0.00065 -0.00010 0.00003 0.00005 -0.00011
114 5PY 0.00073 0.00008 0.00002 0.00003 0.00008
115 5PZ -0.00109 -0.00011 0.00007 -0.00005 -0.00019
116 6D 0 -0.00017 -0.00002 0.00002 0.00000 -0.00003
117 6D+1 -0.00002 -0.00001 0.00000 0.00001 0.00000
118 6D-1 0.00018 0.00002 0.00000 0.00001 0.00003
119 6D+2 0.00012 0.00002 0.00000 0.00000 0.00002
120 6D-2 -0.00004 0.00000 0.00000 -0.00001 0.00000
86 87 88 89 90
86 5PY 0.00022
87 5PZ 0.00000 0.00015
88 6D 0 0.00002 0.00000 0.00001
89 6D+1 0.00000 0.00003 0.00000 0.00000
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
91 6D+2 -0.00001 0.00000 -0.00001 0.00000 0.00000
92 6D-2 0.00004 0.00000 0.00001 0.00000 0.00000
93 5 H 1S 0.00111 0.00174 0.00011 0.00030 -0.00004
94 2S 0.00174 0.00280 0.00020 0.00048 -0.00007
95 3S 0.00099 0.00111 0.00011 0.00019 -0.00002
96 4PX -0.00002 -0.00009 0.00001 -0.00002 0.00000
97 4PY 0.00001 -0.00008 0.00000 -0.00001 0.00000
98 4PZ -0.00010 -0.00010 -0.00001 -0.00002 0.00000
99 5PX 0.00003 -0.00014 0.00001 -0.00002 0.00000
100 5PY 0.00010 -0.00008 -0.00001 -0.00001 0.00000
101 5PZ -0.00015 -0.00013 -0.00002 -0.00002 0.00000
102 6D 0 0.00004 0.00001 0.00000 0.00000 0.00000
103 6D+1 0.00001 0.00003 0.00000 0.00001 0.00000
104 6D-1 0.00000 0.00003 0.00000 0.00000 0.00000
105 6D+2 0.00001 0.00001 0.00000 0.00000 0.00000
106 6D-2 -0.00001 0.00002 0.00000 0.00000 0.00000
107 6 H 1S 0.00111 -0.00174 0.00011 -0.00030 0.00004
108 2S 0.00174 -0.00280 0.00020 -0.00048 0.00007
109 3S 0.00099 -0.00111 0.00011 -0.00019 0.00002
110 4PX -0.00002 0.00009 0.00001 0.00002 0.00000
111 4PY 0.00001 0.00008 0.00000 0.00001 0.00000
112 4PZ 0.00010 -0.00010 0.00001 -0.00002 0.00000
113 5PX 0.00003 0.00014 0.00001 0.00002 0.00000
114 5PY 0.00010 0.00008 -0.00001 0.00001 0.00000
115 5PZ 0.00015 -0.00013 0.00002 -0.00002 0.00000
116 6D 0 0.00004 -0.00001 0.00000 0.00000 0.00000
117 6D+1 -0.00001 0.00003 0.00000 0.00001 0.00000
118 6D-1 0.00000 0.00003 0.00000 0.00000 0.00000
119 6D+2 0.00001 -0.00001 0.00000 0.00000 0.00000
120 6D-2 -0.00001 -0.00002 0.00000 0.00000 0.00000
91 92 93 94 95
91 6D+2 0.00001
92 6D-2 0.00000 0.00001
93 5 H 1S -0.00005 0.00022 0.03726
94 2S -0.00014 0.00037 0.05612 0.08577
95 3S -0.00007 0.00020 0.02135 0.03381 0.01575
96 4PX -0.00001 0.00000 -0.00143 -0.00214 -0.00079
97 4PY 0.00001 0.00000 -0.00124 -0.00190 -0.00062
98 4PZ 0.00001 -0.00002 -0.00266 -0.00396 -0.00147
99 5PX -0.00002 0.00001 -0.00143 -0.00221 -0.00081
100 5PY 0.00003 0.00001 -0.00076 -0.00126 -0.00028
101 5PZ 0.00002 -0.00003 -0.00296 -0.00456 -0.00179
102 6D 0 0.00000 0.00001 0.00043 0.00065 0.00028
103 6D+1 0.00000 0.00000 0.00052 0.00079 0.00030
104 6D-1 0.00000 0.00000 0.00044 0.00069 0.00024
105 6D+2 0.00000 0.00000 0.00008 0.00012 0.00008
106 6D-2 0.00000 0.00000 0.00021 0.00033 0.00011
107 6 H 1S -0.00005 0.00022 -0.00412 -0.01077 -0.00665
108 2S -0.00014 0.00037 -0.01077 -0.02237 -0.01161
109 3S -0.00007 0.00020 -0.00665 -0.01161 -0.00461
110 4PX -0.00001 0.00000 0.00062 0.00118 0.00057
111 4PY 0.00001 0.00000 0.00047 0.00085 0.00046
112 4PZ -0.00001 0.00002 0.00022 0.00001 -0.00017
113 5PX -0.00002 0.00001 0.00167 0.00280 0.00116
114 5PY 0.00003 0.00001 0.00104 0.00163 0.00078
115 5PZ -0.00002 0.00003 0.00010 -0.00005 0.00002
116 6D 0 0.00000 0.00001 0.00018 0.00025 0.00010
117 6D+1 0.00000 0.00000 0.00023 0.00041 0.00018
118 6D-1 0.00000 0.00000 0.00019 0.00033 0.00016
119 6D+2 0.00000 0.00000 -0.00007 -0.00012 -0.00004
120 6D-2 0.00000 0.00000 -0.00018 -0.00029 -0.00013
96 97 98 99 100
96 4PX 0.00007
97 4PY 0.00004 0.00006
98 4PZ 0.00009 0.00008 0.00020
99 5PX 0.00010 0.00005 0.00008 0.00016
100 5PY 0.00002 0.00008 0.00004 0.00004 0.00018
101 5PZ 0.00009 0.00010 0.00022 0.00007 0.00007
102 6D 0 -0.00001 -0.00001 -0.00003 0.00000 0.00000
103 6D+1 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001
104 6D-1 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003
105 6D+2 -0.00001 0.00000 0.00000 -0.00001 0.00001
106 6D-2 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002
107 6 H 1S 0.00062 0.00047 -0.00022 0.00167 0.00104
108 2S 0.00118 0.00085 -0.00001 0.00280 0.00163
109 3S 0.00057 0.00046 0.00017 0.00116 0.00078
110 4PX -0.00003 -0.00004 -0.00003 -0.00006 -0.00007
111 4PY -0.00004 -0.00001 -0.00002 -0.00008 0.00000
112 4PZ 0.00003 0.00002 -0.00005 0.00011 0.00007
113 5PX -0.00006 -0.00008 -0.00011 -0.00009 -0.00011
114 5PY -0.00007 0.00000 -0.00007 -0.00011 0.00008
115 5PZ 0.00006 0.00002 -0.00005 0.00016 0.00007
116 6D 0 0.00000 0.00000 -0.00002 0.00002 0.00001
117 6D+1 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002
118 6D-1 -0.00002 0.00000 -0.00001 -0.00003 0.00000
119 6D+2 0.00000 0.00001 0.00000 0.00000 0.00002
120 6D-2 0.00001 0.00001 0.00001 0.00002 0.00000
101 102 103 104 105
101 5PZ 0.00029
102 6D 0 -0.00004 0.00001
103 6D+1 -0.00004 0.00000 0.00001
104 6D-1 -0.00004 0.00000 0.00001 0.00001
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
106 6D-2 -0.00002 0.00000 0.00000 0.00000 0.00000
107 6 H 1S -0.00010 0.00018 -0.00023 -0.00019 -0.00007
108 2S 0.00005 0.00025 -0.00041 -0.00033 -0.00012
109 3S -0.00002 0.00010 -0.00018 -0.00016 -0.00004
110 4PX -0.00006 0.00000 0.00001 0.00002 0.00000
111 4PY -0.00002 0.00000 0.00001 0.00000 0.00001
112 4PZ -0.00005 0.00002 -0.00001 -0.00001 0.00000
113 5PX -0.00016 0.00002 0.00003 0.00003 0.00000
114 5PY -0.00007 0.00001 0.00002 0.00000 0.00002
115 5PZ -0.00008 0.00003 -0.00002 -0.00001 -0.00001
116 6D 0 -0.00003 0.00001 0.00000 0.00000 0.00000
117 6D+1 -0.00002 0.00000 0.00000 0.00001 0.00000
118 6D-1 -0.00001 0.00000 0.00001 0.00000 0.00000
119 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
120 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000
106 107 108 109 110
106 6D-2 0.00000
107 6 H 1S -0.00018 0.03726
108 2S -0.00029 0.05612 0.08577
109 3S -0.00013 0.02135 0.03381 0.01575
110 4PX 0.00001 -0.00143 -0.00214 -0.00079 0.00007
111 4PY 0.00001 -0.00124 -0.00190 -0.00062 0.00004
112 4PZ -0.00001 0.00266 0.00396 0.00147 -0.00009
113 5PX 0.00002 -0.00143 -0.00221 -0.00081 0.00010
114 5PY 0.00000 -0.00076 -0.00126 -0.00028 0.00002
115 5PZ -0.00001 0.00296 0.00456 0.00179 -0.00009
116 6D 0 0.00000 0.00043 0.00065 0.00028 -0.00001
117 6D+1 0.00000 -0.00052 -0.00079 -0.00030 0.00002
118 6D-1 0.00000 -0.00044 -0.00069 -0.00024 0.00001
119 6D+2 0.00000 0.00008 0.00012 0.00008 -0.00001
120 6D-2 0.00000 0.00021 0.00033 0.00011 -0.00001
111 112 113 114 115
111 4PY 0.00006
112 4PZ -0.00008 0.00020
113 5PX 0.00005 -0.00008 0.00016
114 5PY 0.00008 -0.00004 0.00004 0.00018
115 5PZ -0.00010 0.00022 -0.00007 -0.00007 0.00029
116 6D 0 -0.00001 0.00003 0.00000 0.00000 0.00004
117 6D+1 0.00002 -0.00003 0.00003 0.00001 -0.00004
118 6D-1 0.00002 -0.00003 0.00002 0.00003 -0.00004
119 6D+2 0.00000 0.00000 -0.00001 0.00001 0.00000
120 6D-2 -0.00001 0.00001 -0.00001 -0.00002 0.00002
116 117 118 119 120
116 6D 0 0.00001
117 6D+1 0.00000 0.00001
118 6D-1 0.00000 0.00001 0.00001
119 6D+2 0.00000 0.00000 0.00000 0.00000
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 0.98957
2 2S -0.08419 0.19066
3 3S 0.02425 0.03934 0.00995
4 4S -0.02745 0.08058 0.01705 0.03627
5 5PX -0.00010 0.00056 0.00010 0.00302 0.05793
6 5PY -0.00404 0.00684 0.00212 0.00280 0.00044
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX -0.00002 0.00053 0.00009 0.00369 0.07099
9 6PY -0.00100 0.00540 0.00222 0.00220 0.00027
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.00058 0.00186 0.00036 0.00256 0.03382
12 7PY -0.00167 0.00461 0.00141 0.00093 -0.00140
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.00019 0.00081 0.00021 0.00056 0.00304
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 -0.00018 0.00099 0.00028 0.00043 -0.00232
18 8D-2 -0.00009 0.00029 0.00006 0.00023 0.00207
19 9D 0 0.00040 0.00023 0.00014 0.00042 0.00366
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 0.00003 0.00176 0.00051 0.00086 -0.00258
23 9D-2 0.00001 0.00016 0.00003 0.00009 0.00059
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 -0.00038 0.00242 0.00053 0.00102 -0.00012
26 10F-1 -0.00062 0.00208 0.00043 0.00084 0.00004
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00016 -0.00088 -0.00019 -0.00037 -0.00027
30 10F-3 -0.00066 0.00215 0.00044 0.00087 0.00008
31 2 S 1S -0.00039 0.00066 -0.00001 -0.00289 0.00041
32 2S 0.00130 -0.00145 0.00032 0.01148 -0.00180
33 3S -0.00175 0.00336 -0.00069 -0.02251 0.00294
34 4S 0.00021 -0.00185 -0.00057 -0.00372 0.00064
35 5S 0.00598 -0.01556 -0.00397 -0.02190 0.00593
36 6PX 0.00000 -0.00078 -0.00021 -0.00009 0.00022
37 6PY 0.01044 -0.02689 -0.00544 -0.00960 -0.00068
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PX 0.00018 0.00060 0.00049 -0.00101 -0.00126
40 7PY -0.01980 0.05476 0.01044 0.02872 0.00175
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
42 8PX -0.00021 0.00078 0.00030 -0.00031 -0.00086
43 8PY -0.00855 0.02196 0.00415 0.01188 0.00050
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 9PX -0.00150 0.00463 0.00109 0.00249 -0.00600
46 9PY -0.00586 0.01647 0.00303 0.00984 -0.00120
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D 0 0.00134 -0.00447 -0.00092 -0.00198 0.00126
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 10D+2 0.00309 -0.00920 -0.00177 -0.00478 -0.00153
52 10D-2 -0.00025 0.00103 0.00020 0.00080 0.00470
53 11D 0 0.00144 -0.00386 -0.00076 -0.00132 0.00070
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 11D+2 0.00334 -0.00885 -0.00171 -0.00471 -0.00137
57 11D-2 -0.00025 0.00062 0.00011 0.00068 0.00393
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 12F+1 -0.00013 0.00029 0.00005 0.00032 -0.00020
60 12F-1 0.00066 -0.00206 -0.00040 -0.00093 0.00006
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00014 -0.00033 -0.00006 -0.00045 -0.00184
64 12F-3 0.00060 -0.00177 -0.00034 -0.00061 0.00000
65 3 H 1S 0.00166 -0.00424 -0.00082 -0.00602 -0.00342
66 2S 0.00180 -0.00502 -0.00092 -0.00793 -0.00640
67 3S 0.00115 -0.00324 -0.00049 -0.00292 -0.00656
68 4PX -0.00015 0.00044 0.00010 0.00064 0.00008
69 4PY -0.00014 0.00040 0.00008 0.00017 0.00019
70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
71 5PX 0.00017 -0.00025 -0.00002 0.00054 -0.00025
72 5PY -0.00060 0.00104 0.00018 0.00051 0.00014
73 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D 0 0.00008 -0.00012 -0.00002 0.00000 -0.00007
75 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
76 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
77 6D+2 0.00003 -0.00002 -0.00001 -0.00011 0.00001
78 6D-2 0.00017 -0.00030 -0.00005 -0.00013 -0.00011
79 4 H 1S -0.01465 0.03589 0.00765 0.01326 -0.04017
80 2S -0.01812 0.04149 0.00883 0.01436 -0.06561
81 3S -0.00269 0.00445 0.00104 0.00044 -0.02548
82 4PX -0.00171 0.00346 0.00072 0.00132 -0.00324
83 4PY 0.00046 -0.00092 -0.00018 -0.00033 0.00128
84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
85 5PX -0.00121 0.00188 0.00038 0.00057 -0.00440
86 5PY 0.00053 -0.00110 -0.00019 -0.00047 0.00201
87 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D 0 0.00026 -0.00036 -0.00007 -0.00013 0.00054
89 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
91 6D+2 -0.00033 0.00035 0.00007 0.00011 -0.00067
92 6D-2 0.00026 -0.00034 -0.00006 -0.00012 0.00058
93 5 H 1S -0.01501 0.03709 0.00791 0.01658 0.01881
94 2S -0.01882 0.04317 0.00918 0.01943 0.02993
95 3S -0.00244 0.00360 0.00082 0.00162 0.01246
96 4PX 0.00079 -0.00159 -0.00034 -0.00067 0.00022
97 4PY 0.00063 -0.00129 -0.00026 -0.00060 -0.00081
98 4PZ 0.00149 -0.00304 -0.00064 -0.00138 -0.00173
99 5PX 0.00063 -0.00101 -0.00021 -0.00034 0.00127
100 5PY 0.00061 -0.00102 -0.00017 -0.00048 -0.00084
101 5PZ 0.00111 -0.00164 -0.00033 -0.00075 -0.00290
102 6D 0 -0.00022 0.00023 0.00005 0.00012 0.00052
103 6D+1 -0.00030 0.00039 0.00008 0.00016 0.00004
104 6D-1 -0.00027 0.00032 0.00006 0.00015 0.00035
105 6D+2 0.00001 -0.00005 -0.00001 -0.00003 -0.00018
106 6D-2 -0.00014 0.00017 0.00003 0.00007 0.00005
107 6 H 1S -0.01501 0.03709 0.00791 0.01658 0.01881
108 2S -0.01882 0.04317 0.00918 0.01943 0.02993
109 3S -0.00244 0.00360 0.00082 0.00162 0.01246
110 4PX 0.00079 -0.00159 -0.00034 -0.00067 0.00022
111 4PY 0.00063 -0.00129 -0.00026 -0.00060 -0.00081
112 4PZ -0.00149 0.00304 0.00064 0.00138 0.00173
113 5PX 0.00063 -0.00101 -0.00021 -0.00034 0.00127
114 5PY 0.00061 -0.00102 -0.00017 -0.00048 -0.00084
115 5PZ -0.00111 0.00164 0.00033 0.00075 0.00290
116 6D 0 -0.00022 0.00023 0.00005 0.00012 0.00052
117 6D+1 0.00030 -0.00039 -0.00008 -0.00016 -0.00004
118 6D-1 0.00027 -0.00032 -0.00006 -0.00015 -0.00035
119 6D+2 0.00001 -0.00005 -0.00001 -0.00003 -0.00018
120 6D-2 -0.00014 0.00017 0.00003 0.00007 0.00005
6 7 8 9 10
6 5PY 0.04367
7 5PZ 0.00000 0.05832
8 6PX 0.00001 0.00000 0.08702
9 6PY 0.06028 0.00000 -0.00039 0.08332
10 6PZ 0.00000 0.07168 0.00000 0.00000 0.08809
11 7PX -0.00090 0.00000 0.04146 -0.00146 0.00000
12 7PY 0.02671 0.00000 -0.00205 0.03686 0.00000
13 7PZ 0.00000 0.03286 0.00000 0.00000 0.04046
14 8D 0 0.00203 0.00000 0.00371 0.00277 0.00000
15 8D+1 0.00000 0.00339 0.00000 0.00000 0.00418
16 8D-1 0.00000 0.00276 0.00000 0.00000 0.00342
17 8D+2 0.00314 0.00000 -0.00287 0.00435 0.00000
18 8D-2 0.00025 0.00000 0.00253 0.00033 0.00000
19 9D 0 0.00376 0.00000 0.00445 0.00518 0.00000
20 9D+1 0.00000 0.00416 0.00000 0.00000 0.00512
21 9D-1 0.00000 0.00188 0.00000 0.00000 0.00237
22 9D+2 0.00549 0.00000 -0.00321 0.00758 0.00000
23 9D-2 0.00038 0.00000 0.00069 0.00051 0.00000
24 10F 0 0.00000 -0.00020 0.00000 0.00000 -0.00024
25 10F+1 0.00047 0.00000 -0.00016 0.00060 0.00000
26 10F-1 -0.00047 0.00000 0.00005 -0.00069 0.00000
27 10F+2 0.00000 -0.00021 0.00000 0.00000 -0.00025
28 10F-2 0.00000 0.00008 0.00000 0.00000 0.00010
29 10F+3 -0.00014 0.00000 -0.00033 -0.00018 0.00000
30 10F-3 -0.00061 0.00000 0.00010 -0.00089 0.00000
31 2 S 1S -0.00291 0.00000 0.00032 -0.00383 0.00000
32 2S 0.01033 0.00000 -0.00156 0.01388 0.00000
33 3S -0.02114 0.00000 0.00282 -0.02988 0.00000
34 4S -0.00127 0.00000 0.00067 -0.00185 0.00000
35 5S 0.00133 0.00000 0.00633 0.00173 0.00000
36 6PX 0.00016 0.00000 -0.00039 0.00043 0.00000
37 6PY 0.03422 0.00000 -0.00113 0.04551 0.00000
38 6PZ 0.00000 0.00169 0.00000 0.00000 0.00275
39 7PX 0.00140 0.00000 -0.00063 0.00212 0.00000
40 7PY -0.07351 0.00000 0.00332 -0.10273 0.00000
41 7PZ 0.00000 -0.00393 0.00000 0.00000 -0.00614
42 8PX -0.00072 0.00000 -0.00067 -0.00091 0.00000
43 8PY -0.02880 0.00000 0.00109 -0.04042 0.00000
44 8PZ 0.00000 -0.00242 0.00000 0.00000 -0.00352
45 9PX -0.00580 0.00000 -0.00681 -0.00798 0.00000
46 9PY -0.03442 0.00000 -0.00080 -0.04788 0.00000
47 9PZ 0.00000 -0.01476 0.00000 0.00000 -0.01918
48 10D 0 0.00375 0.00000 0.00143 0.00526 0.00000
49 10D+1 0.00000 0.00017 0.00000 0.00000 0.00019
50 10D-1 0.00000 0.00353 0.00000 0.00000 0.00432
51 10D+2 0.00979 0.00000 -0.00194 0.01375 0.00000
52 10D-2 -0.00137 0.00000 0.00577 -0.00194 0.00000
53 11D 0 0.00313 0.00000 0.00077 0.00440 0.00000
54 11D+1 0.00000 0.00008 0.00000 0.00000 0.00008
55 11D-1 0.00000 0.00354 0.00000 0.00000 0.00435
56 11D+2 0.00770 0.00000 -0.00170 0.01086 0.00000
57 11D-2 -0.00082 0.00000 0.00482 -0.00117 0.00000
58 12F 0 0.00000 -0.00083 0.00000 0.00000 -0.00101
59 12F+1 -0.00034 0.00000 -0.00026 -0.00047 0.00000
60 12F-1 0.00212 0.00000 0.00004 0.00297 0.00000
61 12F+2 0.00000 -0.00119 0.00000 0.00000 -0.00146
62 12F-2 0.00000 0.00028 0.00000 0.00000 0.00035
63 12F+3 0.00029 0.00000 -0.00224 0.00042 0.00000
64 12F-3 0.00170 0.00000 -0.00002 0.00238 0.00000
65 3 H 1S 0.00390 0.00000 -0.00398 0.00551 0.00000
66 2S 0.00452 0.00000 -0.00740 0.00644 0.00000
67 3S 0.00679 0.00000 -0.00788 0.00954 0.00000
68 4PX -0.00021 0.00000 0.00009 -0.00030 0.00000
69 4PY -0.00062 0.00000 0.00025 -0.00087 0.00000
70 4PZ 0.00000 -0.00008 0.00000 0.00000 -0.00012
71 5PX 0.00086 0.00000 -0.00034 0.00120 0.00000
72 5PY -0.00220 0.00000 0.00022 -0.00306 0.00000
73 5PZ 0.00000 -0.00040 0.00000 0.00000 -0.00054
74 6D 0 0.00014 0.00000 -0.00010 0.00020 0.00000
75 6D+1 0.00000 0.00004 0.00000 0.00000 0.00005
76 6D-1 0.00000 0.00005 0.00000 0.00000 0.00007
77 6D+2 -0.00005 0.00000 0.00001 -0.00007 0.00000
78 6D-2 0.00050 0.00000 -0.00014 0.00069 0.00000
79 4 H 1S 0.01063 0.00000 -0.04936 0.01418 0.00000
80 2S 0.01355 0.00000 -0.08055 0.01825 0.00000
81 3S 0.00731 0.00000 -0.03126 0.01017 0.00000
82 4PX 0.00106 0.00000 -0.00398 0.00141 0.00000
83 4PY 0.00066 0.00000 0.00156 0.00093 0.00000
84 4PZ 0.00000 0.00112 0.00000 0.00000 0.00138
85 5PX 0.00049 0.00000 -0.00540 0.00067 0.00000
86 5PY 0.00238 0.00000 0.00243 0.00330 0.00000
87 5PZ 0.00000 0.00296 0.00000 0.00000 0.00363
88 6D 0 0.00000 0.00000 0.00066 0.00001 0.00000
89 6D+1 0.00000 0.00051 0.00000 0.00000 0.00063
90 6D-1 0.00000 -0.00008 0.00000 0.00000 -0.00009
91 6D+2 0.00036 0.00000 -0.00082 0.00049 0.00000
92 6D-2 0.00036 0.00000 0.00071 0.00051 0.00000
93 5 H 1S 0.01343 0.03458 0.02286 0.01769 0.04253
94 2S 0.01849 0.05583 0.03641 0.02450 0.06867
95 3S 0.00936 0.02279 0.01507 0.01278 0.02810
96 4PX -0.00066 -0.00173 0.00028 -0.00088 -0.00212
97 4PY 0.00041 -0.00146 -0.00100 0.00059 -0.00179
98 4PZ -0.00120 -0.00205 -0.00210 -0.00158 -0.00252
99 5PX -0.00037 -0.00265 0.00157 -0.00050 -0.00326
100 5PY 0.00216 -0.00157 -0.00105 0.00302 -0.00193
101 5PZ -0.00105 -0.00246 -0.00354 -0.00140 -0.00302
102 6D 0 0.00034 0.00020 0.00063 0.00046 0.00025
103 6D+1 0.00022 0.00062 0.00005 0.00029 0.00077
104 6D-1 -0.00018 0.00054 0.00043 -0.00026 0.00066
105 6D+2 0.00026 0.00011 -0.00023 0.00037 0.00014
106 6D-2 -0.00011 0.00033 0.00006 -0.00015 0.00041
107 6 H 1S 0.01343 -0.03458 0.02286 0.01769 -0.04253
108 2S 0.01849 -0.05583 0.03641 0.02450 -0.06867
109 3S 0.00936 -0.02279 0.01507 0.01278 -0.02810
110 4PX -0.00066 0.00173 0.00028 -0.00088 0.00212
111 4PY 0.00041 0.00146 -0.00100 0.00059 0.00179
112 4PZ 0.00120 -0.00205 0.00210 0.00158 -0.00252
113 5PX -0.00037 0.00265 0.00157 -0.00050 0.00326
114 5PY 0.00216 0.00157 -0.00105 0.00302 0.00193
115 5PZ 0.00105 -0.00246 0.00354 0.00140 -0.00302
116 6D 0 0.00034 -0.00020 0.00063 0.00046 -0.00025
117 6D+1 -0.00022 0.00062 -0.00005 -0.00029 0.00077
118 6D-1 0.00018 0.00054 -0.00043 0.00026 0.00066
119 6D+2 0.00026 -0.00011 -0.00023 0.00037 -0.00014
120 6D-2 -0.00011 -0.00033 0.00006 -0.00015 -0.00041
11 12 13 14 15
11 7PX 0.01980
12 7PY -0.00160 0.01688
13 7PZ 0.00000 0.00000 0.01928
14 8D 0 0.00173 0.00111 0.00000 0.00026
15 8D+1 0.00000 0.00000 0.00196 0.00000 0.00020
16 8D-1 0.00000 0.00000 0.00179 0.00000 0.00018
17 8D+2 -0.00143 0.00196 0.00000 0.00003 0.00000
18 8D-2 0.00121 0.00004 0.00000 0.00012 0.00000
19 9D 0 0.00204 0.00214 0.00000 0.00037 0.00000
20 9D+1 0.00000 0.00000 0.00246 0.00000 0.00025
21 9D-1 0.00000 0.00000 0.00171 0.00000 0.00015
22 9D+2 -0.00164 0.00339 0.00000 0.00013 0.00000
23 9D-2 0.00036 0.00008 0.00000 0.00005 0.00000
24 10F 0 0.00000 0.00000 -0.00004 0.00000 -0.00001
25 10F+1 -0.00006 0.00029 0.00000 0.00002 0.00000
26 10F-1 0.00005 -0.00027 0.00000 -0.00002 0.00000
27 10F+2 0.00000 0.00000 -0.00003 0.00000 -0.00001
28 10F-2 0.00000 0.00000 0.00005 0.00000 0.00001
29 10F+3 -0.00016 -0.00011 0.00000 -0.00002 0.00000
30 10F-3 0.00008 -0.00036 0.00000 -0.00002 0.00000
31 2 S 1S 0.00009 -0.00057 0.00000 -0.00022 0.00000
32 2S -0.00047 0.00181 0.00000 0.00080 0.00000
33 3S 0.00081 -0.00388 0.00000 -0.00170 0.00000
34 4S 0.00023 0.00022 0.00000 -0.00014 0.00000
35 5S 0.00248 0.00539 0.00000 -0.00020 0.00000
36 6PX 0.00084 -0.00247 0.00000 0.00013 0.00000
37 6PY -0.00173 0.01997 0.00000 0.00125 0.00000
38 6PZ 0.00000 0.00000 0.00789 0.00000 0.00051
39 7PX -0.00149 0.00552 0.00000 -0.00023 0.00000
40 7PY 0.00385 -0.04655 0.00000 -0.00293 0.00000
41 7PZ 0.00000 0.00000 -0.01668 0.00000 -0.00122
42 8PX -0.00076 0.00155 0.00000 -0.00017 0.00000
43 8PY 0.00141 -0.01840 0.00000 -0.00116 0.00000
44 8PZ 0.00000 0.00000 -0.00742 0.00000 -0.00056
45 9PX -0.00355 -0.00174 0.00000 -0.00062 0.00000
46 9PY 0.00049 -0.02143 0.00000 -0.00151 0.00000
47 9PZ 0.00000 0.00000 -0.01980 0.00000 -0.00165
48 10D 0 0.00063 0.00200 0.00000 0.00023 0.00000
49 10D+1 0.00000 0.00000 -0.00015 0.00000 -0.00001
50 10D-1 0.00000 0.00000 0.00180 0.00000 0.00019
51 10D+2 -0.00136 0.00667 0.00000 0.00030 0.00000
52 10D-2 0.00281 -0.00107 0.00000 0.00019 0.00000
53 11D 0 0.00034 0.00152 0.00000 0.00019 0.00000
54 11D+1 0.00000 0.00000 -0.00008 0.00000 0.00000
55 11D-1 0.00000 0.00000 0.00194 0.00000 0.00020
56 11D+2 -0.00122 0.00550 0.00000 0.00021 0.00000
57 11D-2 0.00235 -0.00078 0.00000 0.00018 0.00000
58 12F 0 0.00000 0.00000 -0.00025 0.00000 -0.00003
59 12F+1 -0.00007 -0.00040 0.00000 -0.00001 0.00000
60 12F-1 -0.00005 0.00131 0.00000 0.00009 0.00000
61 12F+2 0.00000 0.00000 -0.00066 0.00000 -0.00007
62 12F-2 0.00000 0.00000 0.00023 0.00000 0.00002
63 12F+3 -0.00111 0.00041 0.00000 -0.00010 0.00000
64 12F-3 -0.00005 0.00093 0.00000 0.00008 0.00000
65 3 H 1S -0.00269 0.00585 0.00000 -0.00024 0.00000
66 2S -0.00473 0.00812 0.00000 -0.00048 0.00000
67 3S -0.00432 0.00607 0.00000 -0.00014 0.00000
68 4PX 0.00011 -0.00044 0.00000 0.00002 0.00000
69 4PY 0.00013 -0.00036 0.00000 -0.00002 0.00000
70 4PZ 0.00000 0.00000 -0.00019 0.00000 -0.00001
71 5PX -0.00010 0.00010 0.00000 0.00006 0.00000
72 5PY 0.00015 -0.00132 0.00000 -0.00009 0.00000
73 5PZ 0.00000 0.00000 -0.00082 0.00000 -0.00006
74 6D 0 -0.00004 0.00005 0.00000 0.00001 0.00000
75 6D+1 0.00000 0.00000 0.00009 0.00000 0.00001
76 6D-1 0.00000 0.00000 0.00002 0.00000 0.00000
77 6D+2 -0.00001 0.00003 0.00000 -0.00001 0.00000
78 6D-2 -0.00008 0.00029 0.00000 0.00002 0.00000
79 4 H 1S -0.02344 0.00781 0.00000 -0.00153 0.00000
80 2S -0.03835 0.01049 0.00000 -0.00271 0.00000
81 3S -0.01510 0.00556 0.00000 -0.00101 0.00000
82 4PX -0.00189 0.00075 0.00000 -0.00011 0.00000
83 4PY 0.00072 0.00037 0.00000 0.00009 0.00000
84 4PZ 0.00000 0.00000 0.00063 0.00000 0.00007
85 5PX -0.00257 0.00044 0.00000 -0.00020 0.00000
86 5PY 0.00109 0.00142 0.00000 0.00021 0.00000
87 5PZ 0.00000 0.00000 0.00163 0.00000 0.00017
88 6D 0 0.00031 -0.00001 0.00000 0.00003 0.00000
89 6D+1 0.00000 0.00000 0.00028 0.00000 0.00003
90 6D-1 0.00000 0.00000 -0.00004 0.00000 0.00000
91 6D+2 -0.00040 0.00024 0.00000 -0.00002 0.00000
92 6D-2 0.00033 0.00021 0.00000 0.00005 0.00000
93 5 H 1S 0.01095 0.00770 0.01986 0.00169 0.00204
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95 3S 0.00001 -0.00004 0.00011 -0.00618 -0.01128
96 4PX 0.00000 0.00000 -0.00001 -0.00059 -0.00077
97 4PY 0.00000 0.00000 0.00001 0.00042 0.00076
98 4PZ 0.00000 0.00000 0.00000 0.00038 0.00097
99 5PX 0.00000 0.00000 0.00000 -0.00115 -0.00177
100 5PY 0.00000 0.00000 0.00003 0.00088 0.00137
101 5PZ 0.00000 0.00000 0.00000 0.00150 0.00268
102 6D 0 0.00000 0.00000 0.00000 -0.00025 -0.00045
103 6D+1 0.00000 0.00000 0.00000 0.00009 0.00009
104 6D-1 0.00000 0.00000 0.00000 -0.00022 -0.00038
105 6D+2 0.00000 0.00000 0.00000 0.00018 0.00027
106 6D-2 0.00000 0.00000 0.00000 -0.00003 -0.00005
107 6 H 1S -0.00003 -0.00002 0.00005 -0.00339 -0.00978
108 2S -0.00005 -0.00003 0.00008 -0.00897 -0.01982
109 3S -0.00001 -0.00004 0.00011 -0.00618 -0.01128
110 4PX 0.00000 0.00000 -0.00001 -0.00059 -0.00077
111 4PY 0.00000 0.00000 0.00001 0.00042 0.00076
112 4PZ 0.00000 0.00000 0.00000 -0.00038 -0.00097
113 5PX 0.00000 0.00000 0.00000 -0.00115 -0.00177
114 5PY 0.00000 0.00000 0.00003 0.00088 0.00137
115 5PZ 0.00000 0.00000 0.00000 -0.00150 -0.00268
116 6D 0 0.00000 0.00000 0.00000 -0.00025 -0.00045
117 6D+1 0.00000 0.00000 0.00000 -0.00009 -0.00009
118 6D-1 0.00000 0.00000 0.00000 0.00022 0.00038
119 6D+2 0.00000 0.00000 0.00000 0.00018 0.00027
120 6D-2 0.00000 0.00000 0.00000 -0.00003 -0.00005
81 82 83 84 85
81 3S 0.01325
82 4PX 0.00168 0.00027
83 4PY -0.00044 -0.00007 0.00004
84 4PZ 0.00000 0.00000 0.00000 0.00002
85 5PX 0.00206 0.00029 -0.00010 0.00000 0.00036
86 5PY -0.00054 -0.00008 0.00009 0.00000 -0.00014
87 5PZ 0.00000 0.00000 0.00000 0.00006 0.00000
88 6D 0 -0.00025 -0.00004 0.00001 0.00000 -0.00004
89 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
91 6D+2 0.00037 0.00005 -0.00001 0.00000 0.00006
92 6D-2 -0.00020 -0.00003 0.00002 0.00000 -0.00004
93 5 H 1S -0.00546 -0.00011 0.00042 0.00067 -0.00093
94 2S -0.00955 -0.00053 0.00070 0.00108 -0.00166
95 3S -0.00453 -0.00045 0.00038 0.00044 -0.00082
96 4PX -0.00023 -0.00005 0.00000 -0.00003 -0.00004
97 4PY 0.00039 0.00003 0.00000 -0.00003 0.00005
98 4PZ 0.00050 0.00002 -0.00004 -0.00004 0.00009
99 5PX -0.00065 -0.00010 0.00003 -0.00005 -0.00011
100 5PY 0.00073 0.00008 0.00002 -0.00003 0.00008
101 5PZ 0.00109 0.00011 -0.00007 -0.00005 0.00019
102 6D 0 -0.00017 -0.00002 0.00002 0.00000 -0.00003
103 6D+1 0.00002 0.00001 0.00000 0.00001 0.00000
104 6D-1 -0.00018 -0.00002 0.00000 0.00001 -0.00003
105 6D+2 0.00012 0.00002 0.00000 0.00000 0.00002
106 6D-2 -0.00004 0.00000 0.00000 0.00001 0.00000
107 6 H 1S -0.00546 -0.00011 0.00042 -0.00067 -0.00093
108 2S -0.00955 -0.00053 0.00070 -0.00108 -0.00166
109 3S -0.00453 -0.00045 0.00038 -0.00044 -0.00082
110 4PX -0.00023 -0.00005 0.00000 0.00003 -0.00004
111 4PY 0.00039 0.00003 0.00000 0.00003 0.00005
112 4PZ -0.00050 -0.00002 0.00004 -0.00004 -0.00009
113 5PX -0.00065 -0.00010 0.00003 0.00005 -0.00011
114 5PY 0.00073 0.00008 0.00002 0.00003 0.00008
115 5PZ -0.00109 -0.00011 0.00007 -0.00005 -0.00019
116 6D 0 -0.00017 -0.00002 0.00002 0.00000 -0.00003
117 6D+1 -0.00002 -0.00001 0.00000 0.00001 0.00000
118 6D-1 0.00018 0.00002 0.00000 0.00001 0.00003
119 6D+2 0.00012 0.00002 0.00000 0.00000 0.00002
120 6D-2 -0.00004 0.00000 0.00000 -0.00001 0.00000
86 87 88 89 90
86 5PY 0.00022
87 5PZ 0.00000 0.00015
88 6D 0 0.00002 0.00000 0.00001
89 6D+1 0.00000 0.00003 0.00000 0.00000
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
91 6D+2 -0.00001 0.00000 -0.00001 0.00000 0.00000
92 6D-2 0.00004 0.00000 0.00001 0.00000 0.00000
93 5 H 1S 0.00111 0.00174 0.00011 0.00030 -0.00004
94 2S 0.00174 0.00280 0.00020 0.00048 -0.00007
95 3S 0.00099 0.00111 0.00011 0.00019 -0.00002
96 4PX -0.00002 -0.00009 0.00001 -0.00002 0.00000
97 4PY 0.00001 -0.00008 0.00000 -0.00001 0.00000
98 4PZ -0.00010 -0.00010 -0.00001 -0.00002 0.00000
99 5PX 0.00003 -0.00014 0.00001 -0.00002 0.00000
100 5PY 0.00010 -0.00008 -0.00001 -0.00001 0.00000
101 5PZ -0.00015 -0.00013 -0.00002 -0.00002 0.00000
102 6D 0 0.00004 0.00001 0.00000 0.00000 0.00000
103 6D+1 0.00001 0.00003 0.00000 0.00001 0.00000
104 6D-1 0.00000 0.00003 0.00000 0.00000 0.00000
105 6D+2 0.00001 0.00001 0.00000 0.00000 0.00000
106 6D-2 -0.00001 0.00002 0.00000 0.00000 0.00000
107 6 H 1S 0.00111 -0.00174 0.00011 -0.00030 0.00004
108 2S 0.00174 -0.00280 0.00020 -0.00048 0.00007
109 3S 0.00099 -0.00111 0.00011 -0.00019 0.00002
110 4PX -0.00002 0.00009 0.00001 0.00002 0.00000
111 4PY 0.00001 0.00008 0.00000 0.00001 0.00000
112 4PZ 0.00010 -0.00010 0.00001 -0.00002 0.00000
113 5PX 0.00003 0.00014 0.00001 0.00002 0.00000
114 5PY 0.00010 0.00008 -0.00001 0.00001 0.00000
115 5PZ 0.00015 -0.00013 0.00002 -0.00002 0.00000
116 6D 0 0.00004 -0.00001 0.00000 0.00000 0.00000
117 6D+1 -0.00001 0.00003 0.00000 0.00001 0.00000
118 6D-1 0.00000 0.00003 0.00000 0.00000 0.00000
119 6D+2 0.00001 -0.00001 0.00000 0.00000 0.00000
120 6D-2 -0.00001 -0.00002 0.00000 0.00000 0.00000
91 92 93 94 95
91 6D+2 0.00001
92 6D-2 0.00000 0.00001
93 5 H 1S -0.00005 0.00022 0.03726
94 2S -0.00014 0.00037 0.05612 0.08577
95 3S -0.00007 0.00020 0.02135 0.03381 0.01575
96 4PX -0.00001 0.00000 -0.00143 -0.00214 -0.00079
97 4PY 0.00001 0.00000 -0.00124 -0.00190 -0.00062
98 4PZ 0.00001 -0.00002 -0.00266 -0.00396 -0.00147
99 5PX -0.00002 0.00001 -0.00143 -0.00221 -0.00081
100 5PY 0.00003 0.00001 -0.00076 -0.00126 -0.00028
101 5PZ 0.00002 -0.00003 -0.00296 -0.00456 -0.00179
102 6D 0 0.00000 0.00001 0.00043 0.00065 0.00028
103 6D+1 0.00000 0.00000 0.00052 0.00079 0.00030
104 6D-1 0.00000 0.00000 0.00044 0.00069 0.00024
105 6D+2 0.00000 0.00000 0.00008 0.00012 0.00008
106 6D-2 0.00000 0.00000 0.00021 0.00033 0.00011
107 6 H 1S -0.00005 0.00022 -0.00412 -0.01077 -0.00665
108 2S -0.00014 0.00037 -0.01077 -0.02237 -0.01161
109 3S -0.00007 0.00020 -0.00665 -0.01161 -0.00461
110 4PX -0.00001 0.00000 0.00062 0.00118 0.00057
111 4PY 0.00001 0.00000 0.00047 0.00085 0.00046
112 4PZ -0.00001 0.00002 0.00022 0.00001 -0.00017
113 5PX -0.00002 0.00001 0.00167 0.00280 0.00116
114 5PY 0.00003 0.00001 0.00104 0.00163 0.00078
115 5PZ -0.00002 0.00003 0.00010 -0.00005 0.00002
116 6D 0 0.00000 0.00001 0.00018 0.00025 0.00010
117 6D+1 0.00000 0.00000 0.00023 0.00041 0.00018
118 6D-1 0.00000 0.00000 0.00019 0.00033 0.00016
119 6D+2 0.00000 0.00000 -0.00007 -0.00012 -0.00004
120 6D-2 0.00000 0.00000 -0.00018 -0.00029 -0.00013
96 97 98 99 100
96 4PX 0.00007
97 4PY 0.00004 0.00006
98 4PZ 0.00009 0.00008 0.00020
99 5PX 0.00010 0.00005 0.00008 0.00016
100 5PY 0.00002 0.00008 0.00004 0.00004 0.00018
101 5PZ 0.00009 0.00010 0.00022 0.00007 0.00007
102 6D 0 -0.00001 -0.00001 -0.00003 0.00000 0.00000
103 6D+1 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001
104 6D-1 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003
105 6D+2 -0.00001 0.00000 0.00000 -0.00001 0.00001
106 6D-2 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002
107 6 H 1S 0.00062 0.00047 -0.00022 0.00167 0.00104
108 2S 0.00118 0.00085 -0.00001 0.00280 0.00163
109 3S 0.00057 0.00046 0.00017 0.00116 0.00078
110 4PX -0.00003 -0.00004 -0.00003 -0.00006 -0.00007
111 4PY -0.00004 -0.00001 -0.00002 -0.00008 0.00000
112 4PZ 0.00003 0.00002 -0.00005 0.00011 0.00007
113 5PX -0.00006 -0.00008 -0.00011 -0.00009 -0.00011
114 5PY -0.00007 0.00000 -0.00007 -0.00011 0.00008
115 5PZ 0.00006 0.00002 -0.00005 0.00016 0.00007
116 6D 0 0.00000 0.00000 -0.00002 0.00002 0.00001
117 6D+1 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002
118 6D-1 -0.00002 0.00000 -0.00001 -0.00003 0.00000
119 6D+2 0.00000 0.00001 0.00000 0.00000 0.00002
120 6D-2 0.00001 0.00001 0.00001 0.00002 0.00000
101 102 103 104 105
101 5PZ 0.00029
102 6D 0 -0.00004 0.00001
103 6D+1 -0.00004 0.00000 0.00001
104 6D-1 -0.00004 0.00000 0.00001 0.00001
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
106 6D-2 -0.00002 0.00000 0.00000 0.00000 0.00000
107 6 H 1S -0.00010 0.00018 -0.00023 -0.00019 -0.00007
108 2S 0.00005 0.00025 -0.00041 -0.00033 -0.00012
109 3S -0.00002 0.00010 -0.00018 -0.00016 -0.00004
110 4PX -0.00006 0.00000 0.00001 0.00002 0.00000
111 4PY -0.00002 0.00000 0.00001 0.00000 0.00001
112 4PZ -0.00005 0.00002 -0.00001 -0.00001 0.00000
113 5PX -0.00016 0.00002 0.00003 0.00003 0.00000
114 5PY -0.00007 0.00001 0.00002 0.00000 0.00002
115 5PZ -0.00008 0.00003 -0.00002 -0.00001 -0.00001
116 6D 0 -0.00003 0.00001 0.00000 0.00000 0.00000
117 6D+1 -0.00002 0.00000 0.00000 0.00001 0.00000
118 6D-1 -0.00001 0.00000 0.00001 0.00000 0.00000
119 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
120 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000
106 107 108 109 110
106 6D-2 0.00000
107 6 H 1S -0.00018 0.03726
108 2S -0.00029 0.05612 0.08577
109 3S -0.00013 0.02135 0.03381 0.01575
110 4PX 0.00001 -0.00143 -0.00214 -0.00079 0.00007
111 4PY 0.00001 -0.00124 -0.00190 -0.00062 0.00004
112 4PZ -0.00001 0.00266 0.00396 0.00147 -0.00009
113 5PX 0.00002 -0.00143 -0.00221 -0.00081 0.00010
114 5PY 0.00000 -0.00076 -0.00126 -0.00028 0.00002
115 5PZ -0.00001 0.00296 0.00456 0.00179 -0.00009
116 6D 0 0.00000 0.00043 0.00065 0.00028 -0.00001
117 6D+1 0.00000 -0.00052 -0.00079 -0.00030 0.00002
118 6D-1 0.00000 -0.00044 -0.00069 -0.00024 0.00001
119 6D+2 0.00000 0.00008 0.00012 0.00008 -0.00001
120 6D-2 0.00000 0.00021 0.00033 0.00011 -0.00001
111 112 113 114 115
111 4PY 0.00006
112 4PZ -0.00008 0.00020
113 5PX 0.00005 -0.00008 0.00016
114 5PY 0.00008 -0.00004 0.00004 0.00018
115 5PZ -0.00010 0.00022 -0.00007 -0.00007 0.00029
116 6D 0 -0.00001 0.00003 0.00000 0.00000 0.00004
117 6D+1 0.00002 -0.00003 0.00003 0.00001 -0.00004
118 6D-1 0.00002 -0.00003 0.00002 0.00003 -0.00004
119 6D+2 0.00000 0.00000 -0.00001 0.00001 0.00000
120 6D-2 -0.00001 0.00001 -0.00001 -0.00002 0.00002
116 117 118 119 120
116 6D 0 0.00001
117 6D+1 0.00000 0.00001
118 6D-1 0.00000 0.00001 0.00001
119 6D+2 0.00000 0.00000 0.00000 0.00000
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 1.97915
2 2S -0.01740 0.38133
3 3S 0.02507 0.06019 0.01990
4 4S -0.00810 0.13455 0.01827 0.07254
5 5PX 0.00000 0.00000 0.00000 0.00000 0.11586
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 0.08683
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 0.01501
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 S 1S 0.00000 0.00000 0.00000 -0.00005 0.00000
32 2S 0.00000 -0.00003 0.00000 0.00134 0.00000
33 3S -0.00002 0.00094 -0.00007 -0.01294 0.00000
34 4S 0.00000 -0.00018 -0.00001 -0.00116 0.00000
35 5S 0.00039 -0.00837 -0.00109 -0.02010 0.00000
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PY 0.00000 -0.00051 0.00000 -0.00037 0.00000
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PX 0.00000 0.00000 0.00000 0.00000 -0.00006
40 7PY -0.00110 0.03069 0.00292 0.01843 0.00000
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 8PY -0.00001 0.00363 0.00014 0.00284 0.00000
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 9PX 0.00000 0.00000 0.00000 0.00000 -0.00072
46 9PY -0.00096 0.01671 0.00188 0.01193 0.00000
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D 0 -0.00010 0.00171 0.00026 0.00049 0.00000
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 10D+2 -0.00042 0.00609 0.00087 0.00206 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00092
53 11D 0 0.00000 0.00038 0.00003 0.00008 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 11D+2 -0.00001 0.00152 0.00011 0.00051 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00007
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00001
60 12F-1 -0.00002 0.00039 0.00006 0.00005 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00021
64 12F-3 -0.00002 0.00043 0.00007 0.00004 0.00000
65 3 H 1S 0.00000 -0.00002 0.00000 -0.00047 0.00000
66 2S 0.00000 -0.00031 -0.00001 -0.00203 -0.00005
67 3S 0.00004 -0.00097 -0.00007 -0.00179 -0.00028
68 4PX 0.00000 0.00000 0.00000 -0.00002 0.00000
69 4PY 0.00000 0.00000 0.00000 0.00001 0.00000
70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
71 5PX 0.00000 0.00002 0.00000 -0.00009 0.00000
72 5PY 0.00000 0.00011 0.00000 0.00013 0.00000
73 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
75 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
76 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
77 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
78 6D-2 0.00000 0.00001 0.00000 0.00001 0.00000
79 4 H 1S -0.00027 0.01691 0.00155 0.00694 0.01068
80 2S -0.00277 0.04066 0.00528 0.01660 0.02677
81 3S -0.00044 0.00488 0.00066 0.00068 0.00404
82 4PX -0.00008 0.00147 0.00025 0.00026 0.00146
83 4PY -0.00001 0.00011 0.00002 0.00002 0.00020
84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
85 5PX -0.00037 0.00198 0.00036 0.00037 0.00205
86 5PY -0.00005 0.00033 0.00005 0.00009 0.00047
87 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D 0 -0.00003 0.00006 0.00002 0.00000 0.00016
89 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
91 6D+2 -0.00005 0.00008 0.00003 0.00001 0.00026
92 6D-2 -0.00002 0.00005 0.00001 0.00000 0.00021
93 5 H 1S -0.00028 0.01751 0.00161 0.00868 0.00230
94 2S -0.00288 0.04235 0.00550 0.02247 0.00560
95 3S -0.00040 0.00395 0.00052 0.00251 0.00091
96 4PX -0.00002 0.00031 0.00005 0.00006 0.00000
97 4PY -0.00001 0.00021 0.00003 0.00004 0.00008
98 4PZ -0.00006 0.00110 0.00019 0.00023 0.00038
99 5PX -0.00009 0.00049 0.00009 0.00010 0.00023
100 5PY -0.00007 0.00041 0.00006 0.00012 0.00012
101 5PZ -0.00029 0.00147 0.00027 0.00042 0.00092
102 6D 0 -0.00002 0.00004 0.00001 0.00000 0.00017
103 6D+1 -0.00004 0.00008 0.00003 0.00001 0.00000
104 6D-1 -0.00003 0.00005 0.00002 0.00001 0.00008
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00002
106 6D-2 -0.00001 0.00001 0.00000 0.00000 0.00000
107 6 H 1S -0.00028 0.01751 0.00161 0.00868 0.00230
108 2S -0.00288 0.04235 0.00550 0.02247 0.00560
109 3S -0.00040 0.00395 0.00052 0.00251 0.00091
110 4PX -0.00002 0.00031 0.00005 0.00006 0.00000
111 4PY -0.00001 0.00021 0.00003 0.00004 0.00008
112 4PZ -0.00006 0.00110 0.00019 0.00023 0.00038
113 5PX -0.00009 0.00049 0.00009 0.00010 0.00023
114 5PY -0.00007 0.00041 0.00006 0.00012 0.00012
115 5PZ -0.00029 0.00147 0.00027 0.00042 0.00092
116 6D 0 -0.00002 0.00004 0.00001 0.00000 0.00017
117 6D+1 -0.00004 0.00008 0.00003 0.00001 0.00000
118 6D-1 -0.00003 0.00005 0.00002 0.00001 0.00008
119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00002
120 6D-2 -0.00001 0.00001 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.08735
7 5PZ 0.00000 0.11665
8 6PX 0.00000 0.00000 0.17403
9 6PY 0.07374 0.00000 0.00000 0.16663
10 6PZ 0.00000 0.08767 0.00000 0.00000 0.17618
11 7PX 0.00000 0.00000 0.05593 0.00000 0.00000
12 7PY 0.01185 0.00000 0.00000 0.04972 0.00000
13 7PZ 0.00000 0.01459 0.00000 0.00000 0.05457
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 5PY 0.00000 0.00030
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74 6D 0 0.00000 0.00000 0.00000 0.00001
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77 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
78 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
79 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
80 2S 0.00000 0.00000 0.00000 0.00000 0.00000
81 3S 0.00001 -0.00002 0.00000 0.00000 0.00000
82 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
85 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
86 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
87 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
89 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
91 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
93 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
94 2S 0.00000 -0.00003 -0.00002 0.00000 0.00000
95 3S -0.00003 -0.00012 -0.00007 0.00000 0.00000
96 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
97 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
98 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
99 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
100 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
101 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
107 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
108 2S 0.00000 -0.00003 -0.00002 0.00000 0.00000
109 3S -0.00003 -0.00012 -0.00007 0.00000 0.00000
110 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
111 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
112 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
113 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
114 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
115 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 6D-1 0.00000
77 6D+2 0.00000 0.00002
78 6D-2 0.00000 0.00000 0.00002
79 4 H 1S 0.00000 0.00000 0.00000 0.07393
80 2S 0.00000 0.00000 0.00000 0.07976 0.17535
81 3S 0.00000 0.00000 0.00000 0.01523 0.05135
82 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
85 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
86 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
87 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
89 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
91 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
93 5 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00076
94 2S 0.00000 0.00000 0.00000 -0.00070 -0.00634
95 3S 0.00000 0.00000 0.00000 -0.00159 -0.00740
96 4PX 0.00000 0.00000 0.00000 0.00000 0.00007
97 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
98 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00005
99 5PX 0.00000 0.00000 0.00000 0.00017 0.00079
100 5PY 0.00000 0.00000 0.00000 -0.00001 -0.00004
101 5PZ 0.00000 0.00000 0.00000 -0.00013 -0.00070
102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00003
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
107 6 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00076
108 2S 0.00000 0.00000 0.00000 -0.00070 -0.00634
109 3S 0.00000 0.00000 0.00000 -0.00159 -0.00740
110 4PX 0.00000 0.00000 0.00000 0.00000 0.00007
111 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
112 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00005
113 5PX 0.00000 0.00000 0.00000 0.00017 0.00079
114 5PY 0.00000 0.00000 0.00000 -0.00001 -0.00004
115 5PZ 0.00000 0.00000 0.00000 -0.00013 -0.00070
116 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00003
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
81 3S 0.02651
82 4PX 0.00000 0.00053
83 4PY 0.00000 0.00000 0.00009
84 4PZ 0.00000 0.00000 0.00000 0.00004
85 5PX 0.00000 0.00036 0.00000 0.00000 0.00072
86 5PY 0.00000 0.00000 0.00011 0.00000 0.00000
87 5PZ 0.00000 0.00000 0.00000 0.00007 0.00000
88 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
89 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
91 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
93 5 H 1S -0.00140 0.00000 0.00000 0.00000 -0.00014
94 2S -0.00626 -0.00005 0.00000 0.00006 -0.00074
95 3S -0.00509 -0.00005 0.00000 0.00003 -0.00036
96 4PX 0.00003 0.00000 0.00000 0.00000 0.00001
97 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
98 4PZ -0.00003 0.00000 0.00000 0.00000 -0.00001
99 5PX 0.00029 0.00002 0.00000 0.00001 0.00006
100 5PY -0.00002 0.00000 0.00000 0.00000 0.00000
101 5PZ -0.00028 -0.00001 0.00000 0.00000 -0.00008
102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
107 6 H 1S -0.00140 0.00000 0.00000 0.00000 -0.00014
108 2S -0.00626 -0.00005 0.00000 0.00006 -0.00074
109 3S -0.00509 -0.00005 0.00000 0.00003 -0.00036
110 4PX 0.00003 0.00000 0.00000 0.00000 0.00001
111 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
112 4PZ -0.00003 0.00000 0.00000 0.00000 -0.00001
113 5PX 0.00029 0.00002 0.00000 0.00001 0.00006
114 5PY -0.00002 0.00000 0.00000 0.00000 0.00000
115 5PZ -0.00028 -0.00001 0.00000 0.00000 -0.00008
116 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 5PY 0.00044
87 5PZ 0.00000 0.00030
88 6D 0 0.00000 0.00000 0.00001
89 6D+1 0.00000 0.00000 0.00000 0.00001
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
91 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
93 5 H 1S 0.00001 0.00015 0.00000 0.00001 0.00000
94 2S 0.00005 0.00073 0.00000 0.00005 0.00000
95 3S 0.00003 0.00029 0.00000 0.00001 0.00000
96 4PX 0.00000 0.00001 0.00000 0.00000 0.00000
97 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
98 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
99 5PX 0.00000 0.00006 0.00000 0.00000 0.00000
100 5PY 0.00002 0.00000 0.00000 0.00000 0.00000
101 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
107 6 H 1S 0.00001 0.00015 0.00000 0.00001 0.00000
108 2S 0.00005 0.00073 0.00000 0.00005 0.00000
109 3S 0.00003 0.00029 0.00000 0.00001 0.00000
110 4PX 0.00000 0.00001 0.00000 0.00000 0.00000
111 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
112 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
113 5PX 0.00000 0.00006 0.00000 0.00000 0.00000
114 5PY 0.00002 0.00000 0.00000 0.00000 0.00000
115 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
91 92 93 94 95
91 6D+2 0.00002
92 6D-2 0.00000 0.00002
93 5 H 1S 0.00000 0.00000 0.07451
94 2S -0.00001 0.00000 0.07927 0.17153
95 3S 0.00000 0.00000 0.01595 0.05335 0.03150
96 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
97 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
98 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
99 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
100 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
101 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
107 6 H 1S 0.00000 0.00000 -0.00001 -0.00079 -0.00167
108 2S -0.00001 0.00000 -0.00079 -0.00692 -0.00749
109 3S 0.00000 0.00000 -0.00167 -0.00749 -0.00512
110 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
111 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
112 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
113 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
114 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
115 5PZ 0.00000 0.00000 0.00002 -0.00002 0.00001
116 6D 0 0.00000 0.00000 0.00000 0.00003 0.00001
117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
96 97 98 99 100
96 4PX 0.00015
97 4PY 0.00000 0.00012
98 4PZ 0.00000 0.00000 0.00040
99 5PX 0.00012 0.00000 0.00000 0.00032
100 5PY 0.00000 0.00010 0.00000 0.00000 0.00036
101 5PZ 0.00000 0.00000 0.00027 0.00000 0.00000
102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
107 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
108 2S 0.00000 0.00000 0.00000 0.00000 0.00000
109 3S 0.00000 0.00000 -0.00002 0.00000 0.00000
110 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
111 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
112 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
113 5PX 0.00000 0.00000 0.00000 -0.00002 0.00000
114 5PY 0.00000 0.00000 0.00000 0.00000 0.00002
115 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000
116 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
101 102 103 104 105
101 5PZ 0.00059
102 6D 0 0.00000 0.00002
103 6D+1 0.00000 0.00000 0.00002
104 6D-1 0.00000 0.00000 0.00000 0.00002
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
107 6 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000
108 2S -0.00002 0.00003 0.00000 0.00000 0.00000
109 3S 0.00001 0.00001 0.00000 0.00000 0.00000
110 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
111 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
112 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000
113 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
114 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
115 5PZ 0.00006 0.00001 0.00000 0.00000 0.00000
116 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000
117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
106 107 108 109 110
106 6D-2 0.00000
107 6 H 1S 0.00000 0.07451
108 2S 0.00000 0.07927 0.17153
109 3S 0.00000 0.01595 0.05335 0.03150
110 4PX 0.00000 0.00000 0.00000 0.00000 0.00015
111 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
112 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
113 5PX 0.00000 0.00000 0.00000 0.00000 0.00012
114 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
115 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
111 112 113 114 115
111 4PY 0.00012
112 4PZ 0.00000 0.00040
113 5PX 0.00000 0.00000 0.00032
114 5PY 0.00010 0.00000 0.00000 0.00036
115 5PZ 0.00000 0.00027 0.00000 0.00000 0.00059
116 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
116 117 118 119 120
116 6D 0 0.00002
117 6D+1 0.00000 0.00002
118 6D-1 0.00000 0.00000 0.00002
119 6D+2 0.00000 0.00000 0.00000 0.00001
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.96403 0.98201 0.98201 0.00000
2 2S 0.81337 0.40669 0.40669 0.00000
3 3S 0.15353 0.07676 0.07676 0.00000
4 4S 0.31047 0.15523 0.15523 0.00000
5 5PX 0.28569 0.14285 0.14285 0.00000
6 5PY 0.22206 0.11103 0.11103 0.00000
7 5PZ 0.28732 0.14366 0.14366 0.00000
8 6PX 0.53327 0.26664 0.26664 0.00000
9 6PY 0.48836 0.24418 0.24418 0.00000
10 6PZ 0.53530 0.26765 0.26765 0.00000
11 7PX 0.21236 0.10618 0.10618 0.00000
12 7PY 0.15012 0.07506 0.07506 0.00000
13 7PZ 0.19021 0.09511 0.09511 0.00000
14 8D 0 0.00401 0.00200 0.00200 0.00000
15 8D+1 0.00324 0.00162 0.00162 0.00000
16 8D-1 0.00362 0.00181 0.00181 0.00000
17 8D+2 0.00496 0.00248 0.00248 0.00000
18 8D-2 0.00180 0.00090 0.00090 0.00000
19 9D 0 0.01192 0.00596 0.00596 0.00000
20 9D+1 0.00794 0.00397 0.00397 0.00000
21 9D-1 0.01955 0.00977 0.00977 0.00000
22 9D+2 0.01798 0.00899 0.00899 0.00000
23 9D-2 0.00805 0.00403 0.00403 0.00000
24 10F 0 0.00025 0.00013 0.00013 0.00000
25 10F+1 0.00115 0.00058 0.00058 0.00000
26 10F-1 0.00070 0.00035 0.00035 0.00000
27 10F+2 0.00043 0.00021 0.00021 0.00000
28 10F-2 0.00006 0.00003 0.00003 0.00000
29 10F+3 0.00039 0.00019 0.00019 0.00000
30 10F-3 0.00089 0.00044 0.00044 0.00000
31 2 S 1S 1.99997 0.99999 0.99999 0.00000
32 2S 1.91679 0.95840 0.95840 0.00000
33 3S 1.07597 0.53798 0.53798 0.00000
34 4S 0.17765 0.08882 0.08882 0.00000
35 5S 0.63702 0.31851 0.31851 0.00000
36 6PX 1.95097 0.97548 0.97548 0.00000
37 6PY 1.95009 0.97505 0.97505 0.00000
38 6PZ 1.95857 0.97928 0.97928 0.00000
39 7PX 0.69075 0.34538 0.34538 0.00000
40 7PY 0.68160 0.34080 0.34080 0.00000
41 7PZ 0.99469 0.49734 0.49734 0.00000
42 8PX 0.24609 0.12305 0.12305 0.00000
43 8PY 0.23252 0.11626 0.11626 0.00000
44 8PZ 0.33896 0.16948 0.16948 0.00000
45 9PX 0.28876 0.14438 0.14438 0.00000
46 9PY 0.23474 0.11737 0.11737 0.00000
47 9PZ 0.67011 0.33506 0.33506 0.00000
48 10D 0 0.01448 0.00724 0.00724 0.00000
49 10D+1 0.00042 0.00021 0.00021 0.00000
50 10D-1 0.00745 0.00372 0.00372 0.00000
51 10D+2 0.04644 0.02322 0.02322 0.00000
52 10D-2 0.01179 0.00590 0.00590 0.00000
53 11D 0 0.00688 0.00344 0.00344 0.00000
54 11D+1 0.00014 0.00007 0.00007 0.00000
55 11D-1 0.00199 0.00099 0.00099 0.00000
56 11D+2 0.02643 0.01322 0.01322 0.00000
57 11D-2 0.00314 0.00157 0.00157 0.00000
58 12F 0 0.00069 0.00035 0.00035 0.00000
59 12F+1 0.00191 0.00096 0.00096 0.00000
60 12F-1 0.00187 0.00094 0.00094 0.00000
61 12F+2 0.00082 0.00041 0.00041 0.00000
62 12F-2 0.00006 0.00003 0.00003 0.00000
63 12F+3 0.00353 0.00176 0.00176 0.00000
64 12F-3 0.00199 0.00099 0.00099 0.00000
65 3 H 1S 0.23441 0.11720 0.11720 0.00000
66 2S 0.50612 0.25306 0.25306 0.00000
67 3S 0.12508 0.06254 0.06254 0.00000
68 4PX 0.00555 0.00278 0.00278 0.00000
69 4PY 0.00070 0.00035 0.00035 0.00000
70 4PZ 0.00128 0.00064 0.00064 0.00000
71 5PX 0.01444 0.00722 0.00722 0.00000
72 5PY 0.00665 0.00333 0.00333 0.00000
73 5PZ 0.01615 0.00807 0.00807 0.00000
74 6D 0 0.00023 0.00012 0.00012 0.00000
75 6D+1 0.00075 0.00037 0.00037 0.00000
76 6D-1 0.00001 0.00001 0.00001 0.00000
77 6D+2 0.00052 0.00026 0.00026 0.00000
78 6D-2 0.00057 0.00029 0.00029 0.00000
79 4 H 1S 0.26439 0.13220 0.13220 0.00000
80 2S 0.50064 0.25032 0.25032 0.00000
81 3S 0.09778 0.04889 0.04889 0.00000
82 4PX 0.00649 0.00325 0.00325 0.00000
83 4PY 0.00149 0.00074 0.00074 0.00000
84 4PZ 0.00099 0.00049 0.00049 0.00000
85 5PX 0.00494 0.00247 0.00247 0.00000
86 5PY 0.00869 0.00434 0.00434 0.00000
87 5PZ 0.00832 0.00416 0.00416 0.00000
88 6D 0 0.00025 0.00013 0.00013 0.00000
89 6D+1 0.00066 0.00033 0.00033 0.00000
90 6D-1 0.00003 0.00001 0.00001 0.00000
91 6D+2 0.00058 0.00029 0.00029 0.00000
92 6D-2 0.00077 0.00039 0.00039 0.00000
93 5 H 1S 0.26591 0.13295 0.13295 0.00000
94 2S 0.49639 0.24819 0.24819 0.00000
95 3S 0.09692 0.04846 0.04846 0.00000
96 4PX 0.00215 0.00108 0.00108 0.00000
97 4PY 0.00184 0.00092 0.00092 0.00000
98 4PZ 0.00502 0.00251 0.00251 0.00000
99 5PX 0.00695 0.00348 0.00348 0.00000
100 5PY 0.00858 0.00429 0.00429 0.00000
101 5PZ 0.00559 0.00280 0.00280 0.00000
102 6D 0 0.00065 0.00033 0.00033 0.00000
103 6D+1 0.00051 0.00026 0.00026 0.00000
104 6D-1 0.00058 0.00029 0.00029 0.00000
105 6D+2 0.00030 0.00015 0.00015 0.00000
106 6D-2 0.00019 0.00010 0.00010 0.00000
107 6 H 1S 0.26591 0.13295 0.13295 0.00000
108 2S 0.49639 0.24819 0.24819 0.00000
109 3S 0.09692 0.04846 0.04846 0.00000
110 4PX 0.00215 0.00108 0.00108 0.00000
111 4PY 0.00184 0.00092 0.00092 0.00000
112 4PZ 0.00502 0.00251 0.00251 0.00000
113 5PX 0.00695 0.00348 0.00348 0.00000
114 5PY 0.00858 0.00429 0.00429 0.00000
115 5PZ 0.00559 0.00280 0.00280 0.00000
116 6D 0 0.00065 0.00033 0.00033 0.00000
117 6D+1 0.00051 0.00026 0.00026 0.00000
118 6D-1 0.00058 0.00029 0.00029 0.00000
119 6D+2 0.00030 0.00015 0.00015 0.00000
120 6D-2 0.00019 0.00010 0.00010 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.737418 0.276994 -0.023562 0.409037 0.416575 0.416575
2 S 0.276994 15.635212 0.367344 -0.030089 -0.037088 -0.037088
3 H -0.023562 0.367344 0.573746 0.003867 -0.004466 -0.004466
4 H 0.409037 -0.030089 0.003867 0.571734 -0.029267 -0.029267
5 H 0.416575 -0.037088 -0.004466 -0.029267 0.577645 -0.031801
6 H 0.416575 -0.037088 -0.004466 -0.029267 -0.031801 0.577645
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 -0.233038 0.000000
2 S -0.175285 0.000000
3 H 0.087537 0.000000
4 H 0.103983 0.000000
5 H 0.108401 0.000000
6 H 0.108401 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 0.087748 0.000000
2 S -0.087748 0.000000
Electronic spatial extent (au): <R**2>= 145.7262
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.7803 Y= 1.4699 Z= 0.0000 Tot= 1.6642
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -19.2835 YY= -20.4826 ZZ= -22.6763
XY= -1.3213 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.5306 YY= 0.3316 ZZ= -1.8622
XY= -1.3213 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.9054 YYY= -0.1128 ZZZ= 0.0000 XYY= 1.4535
XXY= -0.1029 XXZ= 0.0000 XZZ= 0.9039 YZZ= 2.6654
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -34.4435 YYYY= -135.8951 ZZZZ= -36.0697 XXXY= -0.8171
XXXZ= 0.0000 YYYX= 0.5858 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -27.7262 XXZZ= -12.5669 YYZZ= -29.0290
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6021
N-N= 5.604592445669D+01 E-N=-1.152263019355D+03 KE= 4.376488788218D+02
Symmetry A' KE= 3.970352833437D+02
Symmetry A" KE= 4.061359547816D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -91.950709 121.178207
2 O -11.259665 16.020306
3 O -8.952462 18.708043
4 O -6.633791 17.570128
5 O -6.632787 17.586853
6 O -6.631757 17.616361
7 O -1.032903 1.631105
8 O -0.865582 1.735287
9 O -0.605504 1.073170
10 O -0.590609 0.981326
11 O -0.525522 1.336783
12 O -0.457229 1.677759
13 O -0.356577 1.709111
14 V 0.124166 0.574087
15 V 0.161570 0.791791
16 V 0.205911 0.436660
17 V 0.206537 0.434023
18 V 0.211137 0.964964
19 V 0.350252 0.709968
20 V 0.365288 0.673128
21 V 0.385058 0.672875
22 V 0.387333 0.835053
23 V 0.435785 1.480251
24 V 0.457963 1.151140
25 V 0.510929 1.086260
26 V 0.527159 1.310313
27 V 0.553539 1.379794
28 V 0.570669 1.044490
29 V 0.626971 1.486413
30 V 0.631565 1.387620
31 V 0.645523 1.351220
32 V 0.652131 1.962721
33 V 0.784245 1.196925
34 V 0.880560 1.418158
35 V 0.902326 1.267487
36 V 0.916797 1.304629
37 V 1.004935 1.916908
38 V 1.035519 1.247885
39 V 1.086718 1.330210
40 V 1.108634 1.559094
41 V 1.164395 1.565018
42 V 1.173566 1.597795
43 V 1.232444 2.012802
44 V 1.263536 1.605838
45 V 1.277369 1.598387
46 V 1.347151 1.672395
47 V 1.444825 2.209231
48 V 1.474005 1.829952
49 V 1.516974 2.255133
50 V 1.518685 2.145381
51 V 1.543810 2.183952
52 V 1.773799 3.223443
53 V 1.842020 3.128638
54 V 1.899256 3.136065
55 V 1.913033 3.168977
56 V 1.934479 3.209047
57 V 1.953884 3.329740
58 V 2.005189 2.636531
59 V 2.082003 3.063267
60 V 2.142441 3.880864
61 V 2.160640 3.287810
62 V 2.210042 3.897764
63 V 2.254602 3.738370
64 V 2.282412 3.726655
65 V 2.362756 5.860728
66 V 2.539960 5.259356
67 V 2.550507 3.900827
68 V 2.576790 3.995638
69 V 2.623986 3.913788
70 V 2.759918 6.753642
71 V 2.861091 4.243763
72 V 2.992708 4.712363
73 V 3.048426 4.672721
74 V 3.066349 4.549468
75 V 3.107684 3.627802
76 V 3.235107 3.960141
77 V 3.268573 4.098498
78 V 3.349465 4.202660
79 V 3.360595 4.683313
80 V 3.370408 4.532466
81 V 3.394958 4.187852
82 V 3.588605 3.958112
83 V 3.599762 3.967108
84 V 3.605933 4.426070
85 V 3.663534 4.810201
86 V 3.709328 4.410502
87 V 3.739968 4.994624
88 V 3.771330 5.338913
89 V 3.839357 5.964448
90 V 3.882998 4.613005
91 V 3.883449 4.479575
92 V 3.974872 4.598508
93 V 4.056123 4.777091
94 V 4.082062 4.654840
95 V 4.090154 4.675068
96 V 4.169471 4.794905
97 V 4.275775 4.724280
98 V 4.294521 4.876720
99 V 4.297208 4.722312
100 V 4.359127 4.996924
101 V 4.367336 4.741395
102 V 4.408904 5.220494
103 V 4.428434 4.901181
104 V 4.440341 5.838057
105 V 4.563440 5.143676
106 V 4.688440 6.696937
107 V 4.951711 6.915703
108 V 5.049607 5.820502
109 V 5.054918 5.851122
110 V 5.277760 6.925628
111 V 5.364282 6.127922
112 V 5.392038 6.152391
113 V 5.473674 6.003514
114 V 5.550049 6.430347
115 V 5.559456 6.215924
116 V 5.578882 6.404689
117 V 5.974998 9.930914
118 V 6.178163 7.308880
119 V 6.198481 7.406588
120 V 13.171885 30.333374
Total kinetic energy from orbitals= 4.376488788218D+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 Tue Mar 26 18:08:09 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H4S1\LOOS\26-Mar-2019\0
\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\S,1,1.82939003\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,1,1.09069
821,5,55.21415843,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF=-43
7.7562436\MP2=-438.1196875\MP3=-438.1519508\PUHF=-437.7562436\PMP2-0=-
438.1196875\MP4SDQ=-438.1537387\CCSD=-438.1533261\CCSD(T)=-438.1689103
\RMSD=6.716e-09\PG=CS [SG(C1H2S1),X(H2)]\\@
ON THE SURVIVAL OF THE FITTEST -
"STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY,
SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN
AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT
MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING
FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES
MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE."
-- ALAN KAY, SCI.AM. SEPTEMBER 1984
Job cpu time: 0 days 0 hours 5 minutes 36.5 seconds.
File lengths (MBytes): RWF= 395 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 18:08:09 2019.
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