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srDFT_G2/G09/Large_core/Molecules/vqz/H3CSH.out
Pierre-Francois Loos de88456a86 LC VQZ G2
2019-04-01 09:40:22 +02:00

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Entering Gaussian System, Link 0=g09
Input=H3CSH.inp
Output=H3CSH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-47680.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 47681.
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
30-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVQZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=2,11=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 Sat Mar 30 09:20:31 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 Sat Mar 30 09:20:32 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 Sat Mar 30 09:20:32 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 17 primitive shells out of 148 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 8 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000
0.3398000000D+05 0.1468124114D-03
0.5089000000D+04 0.1116460016D-02
0.1157000000D+04 0.5890887108D-02
0.3266000000D+03 0.2421725547D-01
0.1061000000D+03 0.8317163879D-01
0.3811000000D+02 0.2205684777D+00
0.1475000000D+02 0.4287314969D+00
0.6035000000D+01 0.3643614225D+00
Atom C1 Shell 2 S 7 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000
0.5089000000D+04 -0.1002265364D-04
0.3266000000D+03 -0.4365894368D-03
0.1061000000D+03 -0.1932312730D-02
0.3811000000D+02 -0.2148394772D-01
0.1475000000D+02 -0.9030916566D-01
0.6035000000D+01 -0.4187915117D+00
0.2530000000D+01 -0.5318019058D+00
Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000
0.7355000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 -0.090635670085 2.193060453655 0.000000000000
0.2905000000D+00 0.1000000000D+01
Atom C1 Shell 5 S 1 bf 5 - 5 -0.090635670085 2.193060453655 0.000000000000
0.1111000000D+00 0.1000000000D+01
Atom C1 Shell 6 P 3 bf 6 - 8 -0.090635670085 2.193060453655 0.000000000000
0.3451000000D+02 0.3168785521D-01
0.7915000000D+01 0.2128943073D+00
0.2368000000D+01 0.8395867520D+00
Atom C1 Shell 7 P 1 bf 9 - 11 -0.090635670085 2.193060453655 0.000000000000
0.8132000000D+00 0.1000000000D+01
Atom C1 Shell 8 P 1 bf 12 - 14 -0.090635670085 2.193060453655 0.000000000000
0.2890000000D+00 0.1000000000D+01
Atom C1 Shell 9 P 1 bf 15 - 17 -0.090635670085 2.193060453655 0.000000000000
0.1007000000D+00 0.1000000000D+01
Atom C1 Shell 10 D 1 bf 18 - 22 -0.090635670085 2.193060453655 0.000000000000
0.1848000000D+01 0.1000000000D+01
Atom C1 Shell 11 D 1 bf 23 - 27 -0.090635670085 2.193060453655 0.000000000000
0.6490000000D+00 0.1000000000D+01
Atom C1 Shell 12 D 1 bf 28 - 32 -0.090635670085 2.193060453655 0.000000000000
0.2280000000D+00 0.1000000000D+01
Atom C1 Shell 13 F 1 bf 33 - 39 -0.090635670085 2.193060453655 0.000000000000
0.1419000000D+01 0.1000000000D+01
Atom C1 Shell 14 F 1 bf 40 - 46 -0.090635670085 2.193060453655 0.000000000000
0.4850000000D+00 0.1000000000D+01
Atom C1 Shell 15 G 1 bf 47 - 55 -0.090635670085 2.193060453655 0.000000000000
0.1011000000D+01 0.1000000000D+01
Atom S2 Shell 16 S 11 bf 56 - 56 -0.090635670085 -1.263985693276 0.000000000000
0.7278000000D+06 0.2359232536D-04
0.1090000000D+06 0.1834208777D-03
0.2480000000D+05 0.9639684486D-03
0.7014000000D+04 0.4064016559D-02
0.2278000000D+04 0.1469206641D-01
0.8147000000D+03 0.4648841030D-01
0.3134000000D+03 0.1254345398D+00
0.1277000000D+03 0.2681680024D+00
0.5448000000D+02 0.3840252350D+00
0.2385000000D+02 0.2642471702D+00
0.9428000000D+01 0.4523843406D-01
Atom S2 Shell 17 S 8 bf 57 - 57 -0.090635670085 -1.263985693276 0.000000000000
0.2278000000D+04 -0.7348091724D-04
0.8147000000D+03 -0.8105353958D-03
0.3134000000D+03 -0.6238046038D-02
0.1277000000D+03 -0.3405802408D-01
0.5448000000D+02 -0.1289223207D+00
0.2385000000D+02 -0.2039321135D+00
0.9428000000D+01 0.2986924561D+00
0.4290000000D+01 0.8895985323D+00
Atom S2 Shell 18 S 8 bf 58 - 58 -0.090635670085 -1.263985693276 0.000000000000
0.2278000000D+04 0.1143530540D-04
0.8147000000D+03 -0.3176882150D-04
0.1277000000D+03 -0.9442977432D-03
0.5448000000D+02 -0.3515610549D-03
0.2385000000D+02 -0.3290760477D-03
0.9428000000D+01 0.1287512056D-02
0.4290000000D+01 -0.2566139864D+00
0.1909000000D+01 -0.7658621054D+00
Atom S2 Shell 19 S 1 bf 59 - 59 -0.090635670085 -1.263985693276 0.000000000000
0.6270000000D+00 0.1000000000D+01
Atom S2 Shell 20 S 1 bf 60 - 60 -0.090635670085 -1.263985693276 0.000000000000
0.2873000000D+00 0.1000000000D+01
Atom S2 Shell 21 S 1 bf 61 - 61 -0.090635670085 -1.263985693276 0.000000000000
0.1172000000D+00 0.1000000000D+01
Atom S2 Shell 22 P 7 bf 62 - 64 -0.090635670085 -1.263985693276 0.000000000000
0.1546000000D+04 0.4554107473D-03
0.3664000000D+03 0.3866109169D-02
0.1184000000D+03 0.2063926917D-01
0.4453000000D+02 0.7739488471D-01
0.1838000000D+02 0.2136928976D+00
0.7965000000D+01 0.3825741159D+00
0.3541000000D+01 0.4610569675D+00
Atom S2 Shell 23 P 7 bf 65 - 67 -0.090635670085 -1.263985693276 0.000000000000
0.1546000000D+04 -0.3009198936D-04
0.1184000000D+03 -0.2693840765D-02
0.4453000000D+02 -0.1158360920D-01
0.1838000000D+02 -0.9550844170D-01
0.7965000000D+01 -0.1829449776D+00
0.3541000000D+01 -0.6013937547D+00
0.1591000000D+01 0.1435924219D+01
Atom S2 Shell 24 P 1 bf 68 - 70 -0.090635670085 -1.263985693276 0.000000000000
0.6205000000D+00 0.1000000000D+01
Atom S2 Shell 25 P 1 bf 71 - 73 -0.090635670085 -1.263985693276 0.000000000000
0.2420000000D+00 0.1000000000D+01
Atom S2 Shell 26 P 1 bf 74 - 76 -0.090635670085 -1.263985693276 0.000000000000
0.9014000000D-01 0.1000000000D+01
Atom S2 Shell 27 D 1 bf 77 - 81 -0.090635670085 -1.263985693276 0.000000000000
0.2030000000D+00 0.1000000000D+01
Atom S2 Shell 28 D 1 bf 82 - 86 -0.090635670085 -1.263985693276 0.000000000000
0.5040000000D+00 0.1000000000D+01
Atom S2 Shell 29 D 1 bf 87 - 91 -0.090635670085 -1.263985693276 0.000000000000
0.1250000000D+01 0.1000000000D+01
Atom S2 Shell 30 F 1 bf 92 - 98 -0.090635670085 -1.263985693276 0.000000000000
0.3350000000D+00 0.1000000000D+01
Atom S2 Shell 31 F 1 bf 99 - 105 -0.090635670085 -1.263985693276 0.000000000000
0.8690000000D+00 0.1000000000D+01
Atom S2 Shell 32 G 1 bf 106 - 114 -0.090635670085 -1.263985693276 0.000000000000
0.6830000000D+00 0.1000000000D+01
Atom H3 Shell 33 S 3 bf 115 - 115 2.433116402610 -1.578496271018 0.000000000000
0.8264000000D+02 0.2295075779D-01
0.1241000000D+02 0.1755401181D+00
0.2824000000D+01 0.8647035510D+00
Atom H3 Shell 34 S 1 bf 116 - 116 2.433116402610 -1.578496271018 0.000000000000
0.7977000000D+00 0.1000000000D+01
Atom H3 Shell 35 S 1 bf 117 - 117 2.433116402610 -1.578496271018 0.000000000000
0.2581000000D+00 0.1000000000D+01
Atom H3 Shell 36 S 1 bf 118 - 118 2.433116402610 -1.578496271018 0.000000000000
0.8989000000D-01 0.1000000000D+01
Atom H3 Shell 37 P 1 bf 119 - 121 2.433116402610 -1.578496271018 0.000000000000
0.2292000000D+01 0.1000000000D+01
Atom H3 Shell 38 P 1 bf 122 - 124 2.433116402610 -1.578496271018 0.000000000000
0.8380000000D+00 0.1000000000D+01
Atom H3 Shell 39 P 1 bf 125 - 127 2.433116402610 -1.578496271018 0.000000000000
0.2920000000D+00 0.1000000000D+01
Atom H3 Shell 40 D 1 bf 128 - 132 2.433116402610 -1.578496271018 0.000000000000
0.2062000000D+01 0.1000000000D+01
Atom H3 Shell 41 D 1 bf 133 - 137 2.433116402610 -1.578496271018 0.000000000000
0.6620000000D+00 0.1000000000D+01
Atom H3 Shell 42 F 1 bf 138 - 144 2.433116402610 -1.578496271018 0.000000000000
0.1397000000D+01 0.1000000000D+01
Atom H4 Shell 43 S 3 bf 145 - 145 -2.072954395657 2.762352079608 0.000000000000
0.8264000000D+02 0.2295075779D-01
0.1241000000D+02 0.1755401181D+00
0.2824000000D+01 0.8647035510D+00
Atom H4 Shell 44 S 1 bf 146 - 146 -2.072954395657 2.762352079608 0.000000000000
0.7977000000D+00 0.1000000000D+01
Atom H4 Shell 45 S 1 bf 147 - 147 -2.072954395657 2.762352079608 0.000000000000
0.2581000000D+00 0.1000000000D+01
Atom H4 Shell 46 S 1 bf 148 - 148 -2.072954395657 2.762352079608 0.000000000000
0.8989000000D-01 0.1000000000D+01
Atom H4 Shell 47 P 1 bf 149 - 151 -2.072954395657 2.762352079608 0.000000000000
0.2292000000D+01 0.1000000000D+01
Atom H4 Shell 48 P 1 bf 152 - 154 -2.072954395657 2.762352079608 0.000000000000
0.8380000000D+00 0.1000000000D+01
Atom H4 Shell 49 P 1 bf 155 - 157 -2.072954395657 2.762352079608 0.000000000000
0.2920000000D+00 0.1000000000D+01
Atom H4 Shell 50 D 1 bf 158 - 162 -2.072954395657 2.762352079608 0.000000000000
0.2062000000D+01 0.1000000000D+01
Atom H4 Shell 51 D 1 bf 163 - 167 -2.072954395657 2.762352079608 0.000000000000
0.6620000000D+00 0.1000000000D+01
Atom H4 Shell 52 F 1 bf 168 - 174 -2.072954395657 2.762352079608 0.000000000000
0.1397000000D+01 0.1000000000D+01
Atom H5 Shell 53 S 3 bf 175 - 175 0.816911367463 2.940776280946 1.692778433249
0.8264000000D+02 0.2295075779D-01
0.1241000000D+02 0.1755401181D+00
0.2824000000D+01 0.8647035510D+00
Atom H5 Shell 54 S 1 bf 176 - 176 0.816911367463 2.940776280946 1.692778433249
0.7977000000D+00 0.1000000000D+01
Atom H5 Shell 55 S 1 bf 177 - 177 0.816911367463 2.940776280946 1.692778433249
0.2581000000D+00 0.1000000000D+01
Atom H5 Shell 56 S 1 bf 178 - 178 0.816911367463 2.940776280946 1.692778433249
0.8989000000D-01 0.1000000000D+01
Atom H5 Shell 57 P 1 bf 179 - 181 0.816911367463 2.940776280946 1.692778433249
0.2292000000D+01 0.1000000000D+01
Atom H5 Shell 58 P 1 bf 182 - 184 0.816911367463 2.940776280946 1.692778433249
0.8380000000D+00 0.1000000000D+01
Atom H5 Shell 59 P 1 bf 185 - 187 0.816911367463 2.940776280946 1.692778433249
0.2920000000D+00 0.1000000000D+01
Atom H5 Shell 60 D 1 bf 188 - 192 0.816911367463 2.940776280946 1.692778433249
0.2062000000D+01 0.1000000000D+01
Atom H5 Shell 61 D 1 bf 193 - 197 0.816911367463 2.940776280946 1.692778433249
0.6620000000D+00 0.1000000000D+01
Atom H5 Shell 62 F 1 bf 198 - 204 0.816911367463 2.940776280946 1.692778433249
0.1397000000D+01 0.1000000000D+01
Atom H6 Shell 63 S 3 bf 205 - 205 0.816911367463 2.940776280946 -1.692778433249
0.8264000000D+02 0.2295075779D-01
0.1241000000D+02 0.1755401181D+00
0.2824000000D+01 0.8647035510D+00
Atom H6 Shell 64 S 1 bf 206 - 206 0.816911367463 2.940776280946 -1.692778433249
0.7977000000D+00 0.1000000000D+01
Atom H6 Shell 65 S 1 bf 207 - 207 0.816911367463 2.940776280946 -1.692778433249
0.2581000000D+00 0.1000000000D+01
Atom H6 Shell 66 S 1 bf 208 - 208 0.816911367463 2.940776280946 -1.692778433249
0.8989000000D-01 0.1000000000D+01
Atom H6 Shell 67 P 1 bf 209 - 211 0.816911367463 2.940776280946 -1.692778433249
0.2292000000D+01 0.1000000000D+01
Atom H6 Shell 68 P 1 bf 212 - 214 0.816911367463 2.940776280946 -1.692778433249
0.8380000000D+00 0.1000000000D+01
Atom H6 Shell 69 P 1 bf 215 - 217 0.816911367463 2.940776280946 -1.692778433249
0.2920000000D+00 0.1000000000D+01
Atom H6 Shell 70 D 1 bf 218 - 222 0.816911367463 2.940776280946 -1.692778433249
0.2062000000D+01 0.1000000000D+01
Atom H6 Shell 71 D 1 bf 223 - 227 0.816911367463 2.940776280946 -1.692778433249
0.6620000000D+00 0.1000000000D+01
Atom H6 Shell 72 F 1 bf 228 - 234 0.816911367463 2.940776280946 -1.692778433249
0.1397000000D+01 0.1000000000D+01
There are 178 symmetry adapted cartesian basis functions of A' symmetry.
There are 106 symmetry adapted cartesian basis functions of A" symmetry.
There are 143 symmetry adapted basis functions of A' symmetry.
There are 91 symmetry adapted basis functions of A" symmetry.
234 basis functions, 371 primitive gaussians, 284 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 Sat Mar 30 09:20:32 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 234 RedAO= T EigKep= 2.02D-04 NBF= 143 91
NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 143 91
Leave Link 302 at Sat Mar 30 09:20:32 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Sat Mar 30 09:20:32 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 8.99D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+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= -437.534639604106
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") (A') (A") (A")
(A') (A') (A") (A') (A") (A') (A") (A') (A') (A')
(A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
(A") (A') (A") (A") (A') (A') (A') (A") (A') (A")
(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
(A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
(A") (A') (A") (A') (A") (A') (A") (A') (A') (A")
(A') (A') (A") (A') (A") (A') (A") (A') (A") (A')
(A') (A") (A') (A") (A') (A") (A') (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 Sat Mar 30 09:20:33 2019, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
IVT= 264554 IEndB= 264554 NGot= 33554432 MDV= 33387459
LenX= 33387459 LenY= 33306362
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= -437.641303257680
DIIS: error= 3.40D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -437.641303257680 IErMin= 1 ErrMin= 3.40D-02
ErrMax= 3.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-01 BMatP= 2.75D-01
IDIUse=3 WtCom= 6.60D-01 WtEn= 3.40D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.564 Goal= None Shift= 0.000
GapD= 0.564 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.07D-03 MaxDP=4.09D-02 OVMax= 1.32D-01
Cycle 2 Pass 0 IDiag 1:
RMSU= 1.06D-03 CP: 9.88D-01
E= -437.740764711199 Delta-E= -0.099461453519 Rises=F Damp=F
DIIS: error= 1.51D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -437.740764711199 IErMin= 2 ErrMin= 1.51D-02
ErrMax= 1.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-02 BMatP= 2.75D-01
IDIUse=3 WtCom= 8.49D-01 WtEn= 1.51D-01
Coeff-Com: 0.160D+00 0.840D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.136D+00 0.864D+00
Gap= 0.469 Goal= None Shift= 0.000
RMSDP=4.05D-04 MaxDP=2.21D-02 DE=-9.95D-02 OVMax= 5.27D-02
Cycle 3 Pass 0 IDiag 1:
RMSU= 2.94D-04 CP: 9.91D-01 7.40D-01
E= -437.761101109292 Delta-E= -0.020336398093 Rises=F Damp=F
DIIS: error= 4.29D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -437.761101109292 IErMin= 3 ErrMin= 4.29D-03
ErrMax= 4.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-03 BMatP= 2.43D-02
IDIUse=3 WtCom= 9.57D-01 WtEn= 4.29D-02
Coeff-Com: -0.137D-01 0.215D+00 0.799D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.132D-01 0.206D+00 0.807D+00
Gap= 0.461 Goal= None Shift= 0.000
RMSDP=1.18D-04 MaxDP=5.85D-03 DE=-2.03D-02 OVMax= 1.58D-02
Cycle 4 Pass 0 IDiag 1:
RMSU= 5.85D-05 CP: 9.90D-01 8.23D-01 8.25D-01
E= -437.763544400044 Delta-E= -0.002443290752 Rises=F Damp=F
DIIS: error= 5.28D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -437.763544400044 IErMin= 4 ErrMin= 5.28D-04
ErrMax= 5.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-05 BMatP= 2.43D-03
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.28D-03
Coeff-Com: -0.137D-02-0.365D-01-0.428D-01 0.108D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.136D-02-0.363D-01-0.425D-01 0.108D+01
Gap= 0.460 Goal= None Shift= 0.000
RMSDP=2.51D-05 MaxDP=9.29D-04 DE=-2.44D-03 OVMax= 2.73D-03
Cycle 5 Pass 0 IDiag 1:
RMSU= 1.50D-05 CP: 9.90D-01 8.28D-01 8.75D-01 1.22D+00
E= -437.763597488821 Delta-E= -0.000053088777 Rises=F Damp=F
DIIS: error= 1.45D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -437.763597488821 IErMin= 5 ErrMin= 1.45D-04
ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 2.76D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03
Coeff-Com: 0.692D-03-0.950D-02-0.395D-01-0.129D+00 0.118D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.691D-03-0.949D-02-0.394D-01-0.129D+00 0.118D+01
Gap= 0.460 Goal= None Shift= 0.000
RMSDP=1.03D-05 MaxDP=3.11D-04 DE=-5.31D-05 OVMax= 9.93D-04
Cycle 6 Pass 0 IDiag 1:
RMSU= 3.12D-06 CP: 9.90D-01 8.30D-01 8.85D-01 1.35D+00 1.33D+00
E= -437.763602777069 Delta-E= -0.000005288248 Rises=F Damp=F
DIIS: error= 3.17D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -437.763602777069 IErMin= 6 ErrMin= 3.17D-05
ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-08 BMatP= 1.85D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.129D-03 0.181D-02 0.267D-02-0.411D-01-0.784D-01 0.111D+01
Coeff: 0.129D-03 0.181D-02 0.267D-02-0.411D-01-0.784D-01 0.111D+01
Gap= 0.460 Goal= None Shift= 0.000
RMSDP=2.84D-06 MaxDP=1.05D-04 DE=-5.29D-06 OVMax= 2.38D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 7 Pass 1 IDiag 1:
E= -437.763602497710 Delta-E= 0.000000279359 Rises=F Damp=F
DIIS: error= 8.67D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -437.763602497710 IErMin= 1 ErrMin= 8.67D-06
ErrMax= 8.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.13D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.460 Goal= None Shift= 0.000
RMSDP=2.84D-06 MaxDP=1.05D-04 DE= 2.79D-07 OVMax= 5.33D-05
Cycle 8 Pass 1 IDiag 1:
RMSU= 1.10D-06 CP: 1.00D+00
E= -437.763602514324 Delta-E= -0.000000016614 Rises=F Damp=F
DIIS: error= 3.65D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -437.763602514324 IErMin= 2 ErrMin= 3.65D-06
ErrMax= 3.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.13D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.150D+00 0.115D+01
Coeff: -0.150D+00 0.115D+01
Gap= 0.460 Goal= None Shift= 0.000
RMSDP=3.68D-07 MaxDP=1.49D-05 DE=-1.66D-08 OVMax= 2.94D-05
Cycle 9 Pass 1 IDiag 1:
RMSU= 2.05D-07 CP: 1.00D+00 1.28D+00
E= -437.763602518338 Delta-E= -0.000000004014 Rises=F Damp=F
DIIS: error= 1.21D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -437.763602518338 IErMin= 3 ErrMin= 1.21D-06
ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-10 BMatP= 1.09D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.105D-01-0.550D+00 0.156D+01
Coeff: -0.105D-01-0.550D+00 0.156D+01
Gap= 0.460 Goal= None Shift= 0.000
RMSDP=2.11D-07 MaxDP=8.53D-06 DE=-4.01D-09 OVMax= 2.11D-05
Cycle 10 Pass 1 IDiag 1:
RMSU= 3.05D-08 CP: 1.00D+00 1.42D+00 1.65D+00
E= -437.763602519183 Delta-E= -0.000000000845 Rises=F Damp=F
DIIS: error= 2.26D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -437.763602519183 IErMin= 4 ErrMin= 2.26D-07
ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-12 BMatP= 1.84D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.581D-02-0.112D+00 0.165D+00 0.941D+00
Coeff: 0.581D-02-0.112D+00 0.165D+00 0.941D+00
Gap= 0.460 Goal= None Shift= 0.000
RMSDP=1.91D-08 MaxDP=6.00D-07 DE=-8.45D-10 OVMax= 2.51D-06
Cycle 11 Pass 1 IDiag 1:
RMSU= 7.83D-09 CP: 1.00D+00 1.43D+00 1.71D+00 1.18D+00
E= -437.763602519200 Delta-E= -0.000000000016 Rises=F Damp=F
DIIS: error= 7.70D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -437.763602519200 IErMin= 5 ErrMin= 7.70D-08
ErrMax= 7.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-13 BMatP= 5.13D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.611D-03 0.688D-01-0.156D+00-0.247D+00 0.133D+01
Coeff: -0.611D-03 0.688D-01-0.156D+00-0.247D+00 0.133D+01
Gap= 0.460 Goal= None Shift= 0.000
RMSDP=5.74D-09 MaxDP=1.92D-07 DE=-1.64D-11 OVMax= 8.08D-07
SCF Done: E(ROHF) = -437.763602519 A.U. after 11 cycles
NFock= 11 Conv=0.57D-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= 4.376698475016D+02 PE=-1.152279410325D+03 EE= 2.208000358473D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Sat Mar 30 09:23:05 2019, MaxMem= 33554432 cpu: 151.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 8.99D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+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 4.58D-04
Largest core mixing into a valence orbital is 9.05D-05
Largest valence mixing into a core orbital is 4.58D-04
Largest core mixing into a valence orbital is 9.05D-05
Range of M.O.s used for correlation: 7 234
NBasis= 234 NAE= 13 NBE= 13 NFC= 6 NFV= 0
NROrb= 228 NOA= 7 NOB= 7 NVA= 221 NVB= 221
**** Warning!!: The largest alpha MO coefficient is 0.20598304D+02
**** Warning!!: The largest beta MO coefficient is 0.20598304D+02
Singles contribution to E2= -0.4135553720D-13
Leave Link 801 at Sat Mar 30 09:23:21 2019, MaxMem= 33554432 cpu: 16.2
(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= 31827654
LASXX= 20342525 LTotXX= 20342525 LenRXX= 40991519
LTotAB= 20648994 MaxLAS= 51790200 LenRXY= 0
NonZer= 61334044 LenScr= 93061120 LnRSAI= 51790200
LnScr1= 78643200 LExtra= 0 Total= 264486039
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 7.
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= 31827654
LASXX= 20342525 LTotXX= 20342525 LenRXX= 39740982
LTotAB= 19398457 MaxLAS= 51790200 LenRXY= 0
NonZer= 60083507 LenScr= 91553792 LnRSAI= 51790200
LnScr1= 78643200 LExtra= 0 Total= 261728174
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 7.
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 = 0.1578422115D-01 E2= -0.4029905100D-01
alpha-beta T2 = 0.1047104199D+00 E2= -0.3095013719D+00
beta-beta T2 = 0.1578422115D-01 E2= -0.4029905100D-01
ANorm= 0.1065963818D+01
E2 = -0.3900994739D+00 EUMP2 = -0.43815370199309D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.43776360252D+03 E(PMP2)= -0.43815370199D+03
Leave Link 804 at Sat Mar 30 09:25:32 2019, MaxMem= 33554432 cpu: 123.5
(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 535146821 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)= 0.40340594D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.1751992D-01 conv= 1.00D-05.
RLE energy= -0.3793357473
E3= -0.29271444D-01 EROMP3= -0.43818297344D+03
E4(SDQ)= -0.70831894D-03 ROMP4(SDQ)= -0.43818368176D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.37903032 E(Corr)= -438.14263284
NORM(A)= 0.10616486D+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 4.6751041D-01 conv= 1.00D-05.
RLE energy= -0.3868075426
DE(Corr)= -0.40778635 E(CORR)= -438.17138887 Delta=-2.88D-02
NORM(A)= 0.10645498D+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 3.7477303D-01 conv= 1.00D-05.
RLE energy= -0.4064509585
DE(Corr)= -0.41018770 E(CORR)= -438.17379022 Delta=-2.40D-03
NORM(A)= 0.10735151D+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 1.6413166D-01 conv= 1.00D-05.
RLE energy= -0.4188171246
DE(Corr)= -0.41542195 E(CORR)= -438.17902447 Delta=-5.23D-03
NORM(A)= 0.10806687D+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 1.3492680D-02 conv= 1.00D-05.
RLE energy= -0.4198284273
DE(Corr)= -0.41936730 E(CORR)= -438.18296982 Delta=-3.95D-03
NORM(A)= 0.10813736D+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 3.7100440D-03 conv= 1.00D-05.
RLE energy= -0.4196131499
DE(Corr)= -0.41967096 E(CORR)= -438.18327348 Delta=-3.04D-04
NORM(A)= 0.10812685D+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 7.7967249D-04 conv= 1.00D-05.
RLE energy= -0.4196107022
DE(Corr)= -0.41961048 E(CORR)= -438.18321300 Delta= 6.05D-05
NORM(A)= 0.10812723D+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 2.9086555D-04 conv= 1.00D-05.
RLE energy= -0.4196117084
DE(Corr)= -0.41961280 E(CORR)= -438.18321531 Delta=-2.31D-06
NORM(A)= 0.10812717D+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 9.2584434D-05 conv= 1.00D-05.
RLE energy= -0.4196112129
DE(Corr)= -0.41961114 E(CORR)= -438.18321366 Delta= 1.65D-06
NORM(A)= 0.10812717D+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 3.2360242D-05 conv= 1.00D-05.
RLE energy= -0.4196113851
DE(Corr)= -0.41961134 E(CORR)= -438.18321386 Delta=-1.96D-07
NORM(A)= 0.10812718D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 1.1615833D-05 conv= 1.00D-05.
RLE energy= -0.4196113299
DE(Corr)= -0.41961131 E(CORR)= -438.18321383 Delta= 2.74D-08
NORM(A)= 0.10812719D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 4.5880238D-06 conv= 1.00D-05.
RLE energy= -0.4196113601
DE(Corr)= -0.41961135 E(CORR)= -438.18321387 Delta=-4.11D-08
NORM(A)= 0.10812719D+01
CI/CC converged in 12 iterations to DelEn=-4.11D-08 Conv= 1.00D-07 ErrA1= 4.59D-06 Conv= 1.00D-05
Largest amplitude= 3.34D-02
Time for triples= 1955.37 seconds.
T4(CCSD)= -0.18114446D-01
T5(CCSD)= 0.34991933D-03
CCSD(T)= -0.43820097840D+03
Discarding MO integrals.
Leave Link 913 at Sat Mar 30 10:55:31 2019, MaxMem= 33554432 cpu: 3016.4
(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") (A") (A') (A")
(A') (A') (A") (A') (A") (A') (A") (A') (A') (A')
(A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
(A") (A') (A") (A") (A') (A') (A') (A") (A") (A')
(A') (A") (A") (A') (A") (A') (A') (A") (A") (A')
(A') (A') (A") (A") (A') (A") (A') (A') (A') (A')
(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
(A") (A') (A") (A') (A") (A') (A") (A') (A') (A")
(A') (A') (A") (A') (A") (A') (A") (A') (A") (A')
(A') (A") (A') (A") (A') (A") (A") (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 -- -91.95137 -11.25891 -8.95334 -6.63495 -6.63402
Alpha occ. eigenvalues -- -6.63307 -1.03327 -0.86609 -0.60618 -0.59120
Alpha occ. eigenvalues -- -0.52649 -0.45843 -0.35741
Alpha virt. eigenvalues -- 0.10234 0.13522 0.17738 0.17753 0.18657
Alpha virt. eigenvalues -- 0.26950 0.28145 0.29495 0.30143 0.33587
Alpha virt. eigenvalues -- 0.33846 0.39559 0.41785 0.44192 0.45696
Alpha virt. eigenvalues -- 0.47632 0.50991 0.51943 0.53559 0.64327
Alpha virt. eigenvalues -- 0.68610 0.74643 0.75854 0.77825 0.78399
Alpha virt. eigenvalues -- 0.84322 0.86134 0.86585 0.86991 0.89822
Alpha virt. eigenvalues -- 0.96735 0.97284 0.97658 1.06101 1.09747
Alpha virt. eigenvalues -- 1.12366 1.12746 1.14730 1.16087 1.29422
Alpha virt. eigenvalues -- 1.30416 1.34666 1.35051 1.37965 1.39525
Alpha virt. eigenvalues -- 1.42483 1.44731 1.47168 1.47833 1.52927
Alpha virt. eigenvalues -- 1.53118 1.57472 1.59991 1.69960 1.78678
Alpha virt. eigenvalues -- 1.80893 1.84754 1.91802 1.98942 1.99819
Alpha virt. eigenvalues -- 2.01807 2.02446 2.08963 2.11938 2.18340
Alpha virt. eigenvalues -- 2.19309 2.24539 2.25218 2.31124 2.33081
Alpha virt. eigenvalues -- 2.36025 2.42613 2.45869 2.46533 2.47603
Alpha virt. eigenvalues -- 2.50018 2.50106 2.60688 2.63846 2.66003
Alpha virt. eigenvalues -- 2.67650 2.69562 2.72838 2.76757 2.84806
Alpha virt. eigenvalues -- 2.86642 2.93735 2.94244 2.97972 3.00700
Alpha virt. eigenvalues -- 3.02982 3.08706 3.09240 3.24178 3.28191
Alpha virt. eigenvalues -- 3.29528 3.30479 3.35459 3.39997 3.42879
Alpha virt. eigenvalues -- 3.47146 3.47985 3.50237 3.50417 3.53222
Alpha virt. eigenvalues -- 3.58941 3.62814 3.69174 3.71191 3.73687
Alpha virt. eigenvalues -- 3.76485 3.80294 3.84565 3.86440 3.87469
Alpha virt. eigenvalues -- 3.94552 3.99194 4.00713 4.04191 4.15086
Alpha virt. eigenvalues -- 4.16364 4.17553 4.25208 4.26546 4.38819
Alpha virt. eigenvalues -- 4.49756 4.56348 4.63171 5.55651 5.59973
Alpha virt. eigenvalues -- 5.66797 5.69968 5.71057 5.78895 5.80158
Alpha virt. eigenvalues -- 5.86387 6.06625 6.10623 6.13046 6.13454
Alpha virt. eigenvalues -- 6.20048 6.22012 6.22370 6.26272 6.38725
Alpha virt. eigenvalues -- 6.42775 6.43878 6.44623 6.45580 6.46218
Alpha virt. eigenvalues -- 6.50637 6.51064 6.53012 6.62367 6.68637
Alpha virt. eigenvalues -- 6.68766 6.70141 6.78401 6.95606 7.01373
Alpha virt. eigenvalues -- 7.02010 7.04727 7.16829 7.17414 7.23570
Alpha virt. eigenvalues -- 7.23980 7.34226 7.37281 7.58968 7.62169
Alpha virt. eigenvalues -- 7.63032 7.72873 7.74508 7.88434 7.95025
Alpha virt. eigenvalues -- 7.96067 7.98813 8.02140 8.08605 8.12465
Alpha virt. eigenvalues -- 8.14935 8.26546 8.27316 8.29573 8.33414
Alpha virt. eigenvalues -- 8.36716 8.40101 8.56800 8.64071 8.66741
Alpha virt. eigenvalues -- 8.69292 8.70326 8.72148 8.74594 8.84787
Alpha virt. eigenvalues -- 8.87624 8.94240 8.96870 8.99752 9.08831
Alpha virt. eigenvalues -- 9.18647 9.21567 9.22426 9.41193 9.43284
Alpha virt. eigenvalues -- 9.49498 10.16429 10.17218 10.20526 10.35534
Alpha virt. eigenvalues -- 10.37681 10.56742 10.62352 10.63111 10.71442
Alpha virt. eigenvalues -- 10.89862 11.41804 12.77909 12.78554 19.80307
Alpha virt. eigenvalues -- 26.81778
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -91.95137 -11.25891 -8.95334 -6.63495 -6.63402
1 1 C 1S 0.00000 0.62653 0.00009 0.00008 -0.00009
2 2S 0.00001 -0.40710 -0.00003 -0.00003 0.00007
3 3S 0.00005 0.01999 0.00040 0.00053 -0.00025
4 4S -0.00002 -0.00843 -0.00046 -0.00156 0.00099
5 5S 0.00001 -0.00098 0.00074 -0.00091 0.00088
6 6PX 0.00000 -0.00001 0.00001 0.00001 0.00002
7 6PY 0.00000 -0.00067 0.00005 0.00005 -0.00006
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX -0.00001 -0.00001 -0.00005 -0.00005 -0.00004
10 7PY -0.00002 0.00039 -0.00001 -0.00006 -0.00001
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX -0.00005 0.00009 -0.00033 -0.00008 0.00044
13 8PY 0.00034 -0.00018 0.00216 0.00153 -0.00131
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX -0.00001 -0.00001 -0.00003 -0.00010 -0.00019
16 9PY 0.00004 -0.00002 0.00004 0.00036 -0.00045
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 -0.00001 -0.00001 -0.00004 0.00001
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.00001 -0.00005 0.00003
22 10D-2 0.00000 0.00000 0.00001 -0.00001 0.00001
23 11D 0 0.00001 0.00013 0.00007 0.00017 -0.00006
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00003 0.00018 0.00021 0.00023 -0.00022
27 11D-2 -0.00001 0.00003 -0.00004 0.00001 0.00000
28 12D 0 0.00004 -0.00013 0.00025 0.00038 -0.00013
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00007 -0.00007 0.00048 0.00039 -0.00043
32 12D-2 -0.00001 -0.00004 -0.00026 -0.00018 -0.00027
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00021 0.00001 -0.00001 0.00002
35 13F-1 0.00000 0.00015 -0.00001 -0.00001 0.00002
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 -0.00008 0.00000 0.00000 0.00003
39 13F-3 0.00000 0.00016 -0.00001 -0.00001 0.00002
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 -0.00001 -0.00010 -0.00014 -0.00010 -0.00007
42 14F-1 0.00001 -0.00010 -0.00004 -0.00011 0.00015
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00003 -0.00003 -0.00003 -0.00028
46 14F-3 0.00001 -0.00013 -0.00001 -0.00029 0.00007
47 15G 0 0.00000 -0.00001 -0.00002 -0.00004 0.00002
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 -0.00002 -0.00003 -0.00006 0.00003
51 15G-2 0.00001 0.00007 0.00001 -0.00001 0.00002
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 -0.00003 -0.00007 0.00007
55 15G-4 0.00000 -0.00003 0.00000 0.00002 0.00006
56 2 S 1S 1.00032 -0.00001 0.27700 0.00019 0.00157
57 2S -0.00511 -0.00002 -0.47208 -0.00045 -0.00362
58 3S -0.00297 -0.00004 0.56317 0.00045 0.00337
59 4S -0.00116 -0.00037 -0.04218 0.00040 0.00212
60 5S 0.00081 0.00046 0.01202 -0.00048 -0.00102
61 6S 0.00011 0.00046 -0.00065 0.00021 -0.00150
62 7PX 0.00006 0.00000 -0.00386 0.75099 0.62426
63 7PY 0.00005 -0.00006 -0.00365 -0.62413 0.75113
64 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 8PX 0.00000 0.00000 -0.00107 0.09210 0.07600
66 8PY -0.00001 0.00000 -0.00092 -0.07673 0.09173
67 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 9PX -0.00010 0.00002 -0.00020 0.01193 0.00990
69 9PY -0.00006 -0.00003 -0.00040 -0.00994 0.01177
70 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
71 10PX 0.00022 -0.00043 0.00290 -0.00219 -0.00093
72 10PY 0.00025 0.00127 0.00122 0.00195 -0.00165
73 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
74 11PX 0.00001 -0.00009 0.00011 -0.00012 0.00017
75 11PY 0.00001 0.00022 -0.00032 0.00019 -0.00023
76 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 12D 0 -0.00011 -0.00015 -0.00068 0.00006 0.00037
78 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
79 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
80 12D+2 0.00000 -0.00063 0.00055 -0.00107 0.00028
81 12D-2 -0.00003 0.00004 -0.00029 0.00004 0.00016
82 13D 0 -0.00003 -0.00013 -0.00109 0.00003 0.00020
83 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
84 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
85 13D+2 -0.00004 -0.00034 0.00021 -0.00089 0.00011
86 13D-2 0.00000 0.00002 -0.00042 -0.00009 -0.00125
87 14D 0 0.00001 0.00002 0.00098 -0.00007 -0.00051
88 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
89 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
90 14D+2 0.00001 0.00004 0.00004 0.00104 -0.00002
91 14D-2 0.00000 0.00000 0.00039 0.00016 0.00146
92 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
93 15F+1 -0.00003 0.00002 -0.00029 0.00041 0.00018
94 15F-1 -0.00004 -0.00015 -0.00012 -0.00035 0.00033
95 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
96 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
97 15F+3 0.00004 -0.00006 0.00042 -0.00019 -0.00004
98 15F-3 -0.00006 -0.00018 -0.00037 -0.00014 0.00009
99 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
100 16F+1 0.00001 0.00001 -0.00001 -0.00031 -0.00023
101 16F-1 0.00000 -0.00003 0.00002 0.00025 -0.00024
102 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
103 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
104 16F+3 -0.00002 -0.00001 0.00001 -0.00007 0.00018
105 16F-3 0.00001 -0.00003 0.00001 -0.00013 -0.00021
106 17G 0 0.00001 0.00001 0.00006 0.00000 -0.00001
107 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
108 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
109 17G+2 0.00001 0.00002 -0.00003 0.00008 -0.00003
110 17G-2 0.00000 -0.00001 0.00004 0.00002 0.00006
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
112 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
113 17G+4 0.00001 0.00002 0.00008 -0.00001 -0.00002
114 17G-4 0.00000 0.00000 -0.00003 -0.00002 -0.00004
115 3 H 1S -0.00001 0.00000 -0.00002 0.00008 0.00009
116 2S -0.00001 -0.00003 -0.00045 0.00061 0.00021
117 3S -0.00024 0.00066 -0.00404 0.00238 0.00055
118 4S 0.00000 0.00005 0.00004 0.00013 -0.00001
119 5PX 0.00001 0.00001 -0.00006 -0.00010 -0.00009
120 5PY 0.00000 0.00000 0.00000 -0.00001 -0.00003
121 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
122 6PX -0.00002 -0.00004 0.00051 -0.00035 0.00006
123 6PY 0.00000 0.00000 -0.00004 0.00008 0.00022
124 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
125 7PX 0.00009 -0.00028 0.00179 -0.00088 -0.00015
126 7PY -0.00001 0.00005 -0.00021 0.00017 0.00017
127 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
128 8D 0 0.00000 0.00000 0.00001 -0.00006 -0.00002
129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
131 8D+2 0.00000 0.00000 -0.00002 0.00011 0.00004
132 8D-2 0.00000 0.00000 0.00000 -0.00001 -0.00002
133 9D 0 -0.00001 -0.00002 0.00015 -0.00004 0.00002
134 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
135 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
136 9D+2 0.00003 0.00005 -0.00022 0.00004 -0.00014
137 9D-2 0.00000 -0.00002 0.00003 -0.00010 -0.00023
138 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
139 10F+1 0.00001 0.00000 -0.00003 -0.00002 -0.00001
140 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00002
141 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
142 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
143 10F+3 -0.00002 -0.00001 0.00003 0.00001 0.00004
144 10F-3 0.00001 0.00000 0.00000 0.00001 0.00005
145 4 H 1S 0.00000 0.00011 -0.00001 -0.00002 0.00000
146 2S 0.00000 0.00026 0.00009 0.00022 -0.00006
147 3S -0.00016 0.00181 -0.00114 -0.00029 0.00040
148 4S -0.00002 0.00003 -0.00004 -0.00007 -0.00004
149 5PX 0.00000 0.00004 0.00002 0.00001 -0.00001
150 5PY 0.00001 0.00000 0.00003 -0.00001 -0.00002
151 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
152 6PX -0.00002 -0.00002 -0.00008 0.00006 0.00004
153 6PY -0.00002 -0.00003 -0.00010 0.00001 0.00013
154 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
155 7PX -0.00007 0.00071 -0.00048 -0.00017 0.00020
156 7PY 0.00000 -0.00020 -0.00007 0.00004 -0.00018
157 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
158 8D 0 0.00000 -0.00002 0.00000 0.00000 0.00001
159 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
160 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
161 8D+2 0.00000 0.00002 0.00001 0.00001 0.00001
162 8D-2 0.00000 -0.00002 0.00000 -0.00001 0.00001
163 9D 0 0.00000 0.00004 0.00000 0.00003 -0.00007
164 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
165 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
166 9D+2 -0.00002 -0.00005 -0.00014 0.00000 0.00001
167 9D-2 -0.00001 0.00000 -0.00004 0.00004 0.00006
168 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
169 10F+1 0.00000 -0.00002 0.00000 0.00001 -0.00001
170 10F-1 0.00000 0.00002 0.00000 -0.00001 0.00001
171 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
172 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
173 10F+3 0.00000 0.00001 -0.00002 0.00001 0.00000
174 10F-3 0.00000 -0.00003 0.00000 0.00000 0.00002
175 5 H 1S 0.00000 0.00011 -0.00001 0.00000 0.00000
176 2S -0.00001 0.00023 0.00011 0.00005 -0.00002
177 3S -0.00007 0.00186 -0.00050 0.00007 -0.00005
178 4S 0.00000 0.00005 0.00000 0.00006 0.00005
179 5PX 0.00000 -0.00002 -0.00001 0.00000 0.00000
180 5PY 0.00001 -0.00001 0.00003 0.00001 0.00000
181 5PZ 0.00000 -0.00004 -0.00001 0.00001 -0.00001
182 6PX 0.00001 0.00003 0.00003 0.00001 0.00002
183 6PY -0.00002 -0.00002 -0.00012 -0.00006 -0.00003
184 6PZ 0.00001 0.00005 0.00003 -0.00003 0.00004
185 7PX 0.00002 -0.00033 0.00011 0.00010 0.00012
186 7PY -0.00001 -0.00027 -0.00001 -0.00002 0.00009
187 7PZ 0.00002 -0.00059 0.00014 -0.00010 -0.00003
188 8D 0 0.00000 0.00002 0.00000 0.00000 -0.00001
189 8D+1 0.00000 0.00002 0.00000 0.00000 0.00000
190 8D-1 0.00000 0.00002 0.00000 0.00000 0.00000
191 8D+2 0.00000 0.00000 0.00001 0.00000 -0.00001
192 8D-2 0.00000 0.00001 0.00000 0.00000 0.00000
193 9D 0 -0.00001 -0.00005 -0.00005 0.00003 0.00001
194 9D+1 0.00000 -0.00005 -0.00003 -0.00003 -0.00003
195 9D-1 0.00001 -0.00001 0.00004 0.00004 -0.00001
196 9D+2 -0.00002 -0.00001 -0.00008 -0.00003 0.00001
197 9D-2 0.00001 0.00000 0.00003 0.00001 -0.00001
198 10F 0 0.00000 0.00000 0.00001 0.00000 0.00000
199 10F+1 0.00000 -0.00001 0.00000 0.00000 0.00000
200 10F-1 0.00000 -0.00003 0.00000 -0.00001 0.00000
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O O O O O
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O O O V V
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16 17 18 19 20
V V V V V
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223 9D 0 -0.04542 0.02278 0.01243 -0.00685 -0.03150
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228 10F 0 -0.00025 0.00127 0.00043 0.00064 0.00131
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232 10F-2 -0.00764 0.00079 0.00039 -0.00178 -0.00587
233 10F+3 -0.00180 -0.00019 -0.00022 0.00001 -0.00292
234 10F-3 0.00126 0.00028 0.00044 0.00089 0.00005
26 27 28 29 30
V V V V V
Eigenvalues -- 0.41785 0.44192 0.45696 0.47632 0.50991
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5 5S 0.00000 3.37772 0.00000 7.90863 8.74919
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30 12D-1 0.37697 0.00000 0.54351 0.00000 0.00000
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32 12D-2 0.00000 -0.10031 0.00000 0.10658 -0.14617
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53 15G-3 0.00182 0.00000 0.00425 0.00000 0.00000
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55 15G-4 0.00000 -0.00861 0.00000 -0.01200 -0.00554
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59 4S 0.00000 -0.13725 0.00000 -0.08732 0.15368
60 5S 0.00000 -0.04850 0.00000 -1.08126 1.48359
61 6S 0.00000 1.69060 0.00000 5.04716 -7.71090
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63 7PY 0.00000 0.01797 0.00000 0.05896 -0.02030
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69 9PY 0.00000 -0.03460 0.00000 -0.19528 0.21397
70 9PZ -0.06606 0.00000 0.05081 0.00000 0.00000
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72 10PY 0.00000 -0.11260 0.00000 0.32622 -0.79099
73 10PZ -0.16188 0.00000 -0.02256 0.00000 0.00000
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75 11PY 0.00000 -0.35719 0.00000 1.36327 -1.13479
76 11PZ 0.12562 0.00000 -0.74496 0.00000 0.00000
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91 14D-2 0.00000 0.10086 0.00000 -0.01863 -0.00945
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105 16F-3 0.00000 0.00794 0.00000 0.00894 0.00294
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110 17G-2 0.00000 -0.00107 0.00000 0.00602 -0.00311
111 17G+3 -0.00744 0.00000 0.00462 0.00000 0.00000
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113 17G+4 0.00000 0.00968 0.00000 0.02693 -0.04654
114 17G-4 0.00000 -0.01269 0.00000 -0.00286 0.01277
115 3 H 1S 0.00000 0.02000 0.00000 -0.00328 -0.02134
116 2S 0.00000 0.08847 0.00000 0.04856 -0.06609
117 3S 0.00000 -1.03093 0.00000 -2.00582 2.55292
118 4S 0.00000 -1.37555 0.00000 -0.23711 2.07032
119 5PX 0.00000 0.00728 0.00000 -0.01098 0.00243
120 5PY 0.00000 0.01230 0.00000 -0.00210 -0.00300
121 5PZ 0.01514 0.00000 0.01374 0.00000 0.00000
122 6PX 0.00000 -0.01289 0.00000 0.08055 -0.06469
123 6PY 0.00000 -0.02773 0.00000 0.00416 0.02133
124 6PZ -0.04024 0.00000 -0.03160 0.00000 0.00000
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127 7PZ 0.23276 0.00000 0.20112 0.00000 0.00000
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130 8D-1 0.00018 0.00000 0.00073 0.00000 0.00000
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134 9D+1 -0.01281 0.00000 -0.00001 0.00000 0.00000
135 9D-1 0.00280 0.00000 -0.00113 0.00000 0.00000
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137 9D-2 0.00000 0.01501 0.00000 0.04088 -0.02432
138 10F 0 -0.00436 0.00000 -0.00275 0.00000 0.00000
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140 10F-1 0.00000 -0.00082 0.00000 0.00203 -0.00042
141 10F+2 0.00533 0.00000 0.00418 0.00000 0.00000
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144 10F-3 0.00000 0.00493 0.00000 -0.00391 0.00289
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148 4S 0.00000 -2.30864 0.00000 -1.61422 -2.07001
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150 5PY 0.00000 0.00399 0.00000 -0.00490 -0.00145
151 5PZ -0.00393 0.00000 -0.00144 0.00000 0.00000
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153 6PY 0.00000 0.02669 0.00000 0.03448 0.02298
154 6PZ 0.02507 0.00000 0.00790 0.00000 0.00000
155 7PX 0.00000 -1.19543 0.00000 -1.32298 -1.19414
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157 7PZ -0.15347 0.00000 0.06788 0.00000 0.00000
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160 8D-1 0.00239 0.00000 0.00084 0.00000 0.00000
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162 8D-2 0.00000 -0.00265 0.00000 -0.00039 -0.00163
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164 9D+1 -0.01405 0.00000 0.01276 0.00000 0.00000
165 9D-1 -0.01353 0.00000 0.00383 0.00000 0.00000
166 9D+2 0.00000 -0.05545 0.00000 -0.13479 -0.07961
167 9D-2 0.00000 0.08971 0.00000 0.02713 0.04593
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171 10F+2 0.00061 0.00000 0.00164 0.00000 0.00000
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174 10F-3 0.00000 0.00623 0.00000 0.00064 0.00497
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176 2S -0.05533 -0.00675 0.00195 -0.07300 0.02138
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178 4S -0.09346 0.38464 -2.54219 -2.51787 -0.81062
179 5PX 0.00204 -0.00123 -0.00318 -0.00498 0.00422
180 5PY -0.00776 -0.00547 0.00447 -0.00502 0.00051
181 5PZ -0.00395 -0.00020 -0.00518 -0.00742 0.00310
182 6PX -0.00701 0.01274 0.04551 0.08685 0.00459
183 6PY 0.01558 0.01751 0.01772 0.05931 0.01923
184 6PZ 0.03196 0.01466 0.08022 0.15177 0.03522
185 7PX 0.12363 -0.05730 0.38302 0.75141 0.41475
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187 7PZ 0.01914 0.21963 0.82147 1.29385 0.68921
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202 10F-2 -0.00330 0.00102 0.00405 0.00230 0.00496
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204 10F-3 0.00075 0.00090 0.00111 0.00038 0.00127
205 6 H 1S 0.01793 -0.00758 -0.02260 0.01423 0.01845
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214 6PZ 0.03196 -0.01466 0.08022 -0.15177 -0.03522
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222 8D-2 0.00192 -0.00056 -0.00059 0.00064 0.00169
223 9D 0 0.02547 -0.04437 0.02892 -0.08609 -0.03310
224 9D+1 -0.01813 0.00578 -0.04881 0.10142 0.05029
225 9D-1 0.03635 -0.01116 -0.06842 0.06551 0.05591
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227 9D-2 -0.02510 0.00019 0.03897 -0.03231 -0.03183
228 10F 0 0.00425 -0.00408 -0.00109 -0.00288 0.00117
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31 32 33 34 35
V V V V V
Eigenvalues -- 0.51943 0.53559 0.64327 0.68610 0.74643
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36 37 38 39 40
V V V V V
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V V V V V
Eigenvalues -- 0.97658 1.06101 1.09747 1.12366 1.12746
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56 57 58 59 60
V V V V V
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232 10F-2 -0.01117 -0.00812 0.00741 0.00966 -0.00173
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234 10F-3 0.00407 0.00159 -0.00383 -0.00191 -0.00009
61 62 63 64 65
V V V V V
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224 9D+1 0.01776 -0.09622 0.02198 -0.09690 0.18786
225 9D-1 -0.01380 0.05917 0.07716 -0.02864 0.07960
226 9D+2 0.00967 0.01000 -0.01781 0.00387 0.01206
227 9D-2 0.05491 -0.02376 -0.00428 0.02291 0.01014
228 10F 0 -0.00957 -0.00363 0.00116 0.01144 -0.01240
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232 10F-2 0.00711 -0.00102 -0.00873 0.01068 -0.01175
233 10F+3 0.00335 -0.00315 -0.00017 -0.00494 -0.00038
234 10F-3 -0.00513 0.00044 0.00242 -0.00143 -0.00271
66 67 68 69 70
V V V V V
Eigenvalues -- 1.59991 1.69960 1.78678 1.80893 1.84754
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31 12D+2 -0.32041 -0.14042 0.57988 0.00000 -1.13752
32 12D-2 0.67898 -0.05336 0.28660 0.00000 3.29059
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54 15G+4 0.02760 0.00888 -0.01615 0.00000 -0.02901
55 15G-4 -0.02188 -0.03733 0.01541 0.00000 0.04502
56 2 S 1S 0.00460 0.00824 0.04627 0.00000 0.00220
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61 6S -7.01385 2.00070 9.67392 0.00000 2.13655
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112 17G-3 0.00000 0.00000 0.00000 -0.01187 0.00000
113 17G+4 -0.11432 0.08482 0.12022 0.00000 0.04916
114 17G-4 0.06083 0.00180 0.00020 0.00000 -0.05434
115 3 H 1S -0.03804 0.02032 0.00839 0.00000 0.01790
116 2S -0.86293 0.64937 -0.78615 0.00000 0.74786
117 3S 6.88033 -6.20855 -4.79986 0.00000 -5.22809
118 4S -0.26434 -0.50846 -0.87167 0.00000 -0.23317
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120 5PY -0.01541 0.00159 -0.00742 0.00000 0.01208
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123 6PY 0.07977 0.04457 0.02776 0.00000 -0.10356
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144 10F-3 0.01237 -0.02913 -0.00428 0.00000 -0.00349
145 4 H 1S 0.03765 0.04236 -0.01650 0.00000 -0.06632
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147 3S -2.47214 -6.30159 0.94094 0.00000 11.11479
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171 10F+2 0.00000 0.00000 0.00000 0.00584 0.00000
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174 10F-3 0.00966 0.01632 0.01480 0.00000 -0.03023
175 5 H 1S 0.06392 0.01609 -0.00480 -0.05673 0.03745
176 2S 0.35567 -0.23844 0.16761 -0.26886 -0.04198
177 3S -7.07112 -2.70525 -0.62525 9.19839 -6.05063
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183 6PY 0.26861 0.00457 -0.06033 -0.38162 0.20070
184 6PZ 0.63933 0.20375 -0.06613 -0.60358 0.42671
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71 72 73 74 75
V V V V V
Eigenvalues -- 1.91802 1.98942 1.99819 2.01807 2.02446
1 1 C 1S 0.03895 0.00000 -0.00166 0.00000 0.01444
2 2S -0.05965 0.00000 -0.02064 0.00000 -0.00348
3 3S -0.14489 0.00000 -0.57040 0.00000 0.48646
4 4S 0.76720 0.00000 2.77746 0.00000 -2.20789
5 5S -0.39886 0.00000 -2.87313 0.00000 1.63297
6 6PX -0.03856 0.00000 -0.04913 0.00000 -0.07292
7 6PY 0.06623 0.00000 -0.08299 0.00000 0.05123
8 6PZ 0.00000 -0.12458 0.00000 -0.01480 0.00000
9 7PX -0.31552 0.00000 -0.45872 0.00000 -0.74455
10 7PY 0.13758 0.00000 -1.04737 0.00000 0.82007
11 7PZ 0.00000 -0.95704 0.00000 -0.02970 0.00000
12 8PX 2.16986 0.00000 3.83038 0.00000 6.07605
13 8PY 2.46410 0.00000 5.20103 0.00000 -3.68690
14 8PZ 0.00000 9.20602 0.00000 0.94527 0.00000
15 9PX 0.29419 0.00000 0.75821 0.00000 1.32008
16 9PY 1.01147 0.00000 2.28857 0.00000 -1.99508
17 9PZ 0.00000 1.90170 0.00000 0.08338 0.00000
18 10D 0 -0.04231 0.00000 -0.04692 0.00000 -0.02705
19 10D+1 0.00000 -0.06984 0.00000 -0.00426 0.00000
20 10D-1 0.00000 -0.02528 0.00000 0.00161 0.00000
21 10D+2 -0.04304 0.00000 -0.00341 0.00000 0.05849
22 10D-2 -0.00864 0.00000 -0.00070 0.00000 -0.00859
23 11D 0 0.16933 0.00000 0.07285 0.00000 0.38585
24 11D+1 0.00000 0.55946 0.00000 0.11546 0.00000
25 11D-1 0.00000 -0.15442 0.00000 -0.03740 0.00000
26 11D+2 0.12942 0.00000 -0.32773 0.00000 0.09883
27 11D-2 -0.04260 0.00000 -0.29216 0.00000 -0.14476
28 12D 0 1.49215 0.00000 1.71737 0.00000 0.61349
29 12D+1 0.00000 1.76200 0.00000 -0.24559 0.00000
30 12D-1 0.00000 1.85809 0.00000 0.35573 0.00000
31 12D+2 1.55431 0.00000 0.91093 0.00000 -2.74390
32 12D-2 0.43217 0.00000 0.81419 0.00000 0.72222
33 13F 0 0.00000 0.00306 0.00000 -0.01428 0.00000
34 13F+1 -0.00334 0.00000 -0.00438 0.00000 0.02660
35 13F-1 0.03468 0.00000 0.01438 0.00000 -0.00888
36 13F+2 0.00000 -0.00246 0.00000 0.01265 0.00000
37 13F-2 0.00000 0.01139 0.00000 0.00842 0.00000
38 13F+3 -0.00071 0.00000 -0.00486 0.00000 -0.00872
39 13F-3 0.03962 0.00000 0.01443 0.00000 -0.01217
40 14F 0 0.00000 0.27467 0.00000 1.69764 0.00000
41 14F+1 0.46217 0.00000 0.34721 0.00000 -0.40333
42 14F-1 -0.35288 0.00000 0.11271 0.00000 -0.01336
43 14F+2 0.00000 0.68267 0.00000 -1.25860 0.00000
44 14F-2 0.00000 0.12857 0.00000 -0.21779 0.00000
45 14F+3 0.03385 0.00000 0.26856 0.00000 0.66161
46 14F-3 -0.41527 0.00000 0.16938 0.00000 -0.04624
47 15G 0 -0.02556 0.00000 -0.07086 0.00000 -0.03680
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49 15G-1 0.00000 0.05973 0.00000 0.15260 0.00000
50 15G+2 0.04079 0.00000 0.01468 0.00000 0.12080
51 15G-2 0.00191 0.00000 0.10927 0.00000 -0.04850
52 15G+3 0.00000 -0.02535 0.00000 0.02948 0.00000
53 15G-3 0.00000 0.06909 0.00000 -0.16022 0.00000
54 15G+4 -0.01143 0.00000 -0.07788 0.00000 -0.02310
55 15G-4 0.02622 0.00000 -0.01138 0.00000 0.07980
56 2 S 1S -0.02494 0.00000 0.00597 0.00000 0.01978
57 2S -0.00094 0.00000 -0.01503 0.00000 -0.00038
58 3S -0.23964 0.00000 0.04249 0.00000 0.19180
59 4S -1.18181 0.00000 0.25711 0.00000 1.04077
60 5S 1.47146 0.00000 -1.21618 0.00000 -1.64979
61 6S 2.84814 0.00000 3.37902 0.00000 -2.73557
62 7PX -0.07049 0.00000 -0.02998 0.00000 -0.00615
63 7PY 0.18156 0.00000 0.13426 0.00000 -0.12579
64 7PZ 0.00000 -0.04879 0.00000 0.00972 0.00000
65 8PX -0.08542 0.00000 0.01114 0.00000 0.02427
66 8PY 0.10787 0.00000 0.07499 0.00000 -0.05694
67 8PZ 0.00000 -0.04306 0.00000 0.00390 0.00000
68 9PX 0.50285 0.00000 0.22969 0.00000 -0.06641
69 9PY -1.24569 0.00000 -1.03979 0.00000 0.89324
70 9PZ 0.00000 0.28887 0.00000 -0.06567 0.00000
71 10PX -0.57247 0.00000 -2.31394 0.00000 0.18676
72 10PY 3.53595 0.00000 4.05483 0.00000 -3.33737
73 10PZ 0.00000 -0.28266 0.00000 0.18316 0.00000
74 11PX 0.02331 0.00000 -0.17658 0.00000 0.25716
75 11PY 0.82089 0.00000 1.01148 0.00000 -0.99367
76 11PZ 0.00000 -0.01362 0.00000 0.07555 0.00000
77 12D 0 -0.85855 0.00000 -0.32164 0.00000 0.18325
78 12D+1 0.00000 0.11073 0.00000 0.23846 0.00000
79 12D-1 0.00000 -0.20789 0.00000 0.09930 0.00000
80 12D+2 -1.75626 0.00000 -1.69423 0.00000 1.39429
81 12D-2 -0.12553 0.00000 0.13675 0.00000 -0.64387
82 13D 0 -0.05369 0.00000 0.01204 0.00000 0.13711
83 13D+1 0.00000 -0.07110 0.00000 -0.05080 0.00000
84 13D-1 0.00000 0.08539 0.00000 -0.01456 0.00000
85 13D+2 -0.13506 0.00000 -0.62472 0.00000 0.17949
86 13D-2 0.03034 0.00000 0.21399 0.00000 0.13332
87 14D 0 0.05735 0.00000 0.00347 0.00000 -0.07318
88 14D+1 0.00000 -0.02074 0.00000 -0.02106 0.00000
89 14D-1 0.00000 -0.08634 0.00000 -0.00953 0.00000
90 14D+2 0.00136 0.00000 0.11231 0.00000 -0.05515
91 14D-2 -0.00178 0.00000 -0.07436 0.00000 -0.04343
92 15F 0 0.00000 0.19578 0.00000 -0.16640 0.00000
93 15F+1 0.37202 0.00000 -0.02038 0.00000 -0.20822
94 15F-1 -0.76696 0.00000 -0.18037 0.00000 0.06793
95 15F+2 0.00000 0.37482 0.00000 0.17116 0.00000
96 15F-2 0.00000 -0.04858 0.00000 0.07263 0.00000
97 15F+3 -0.13576 0.00000 0.06796 0.00000 0.58879
98 15F-3 -0.78366 0.00000 -0.03006 0.00000 0.00003
99 16F 0 0.00000 -0.04258 0.00000 0.00309 0.00000
100 16F+1 -0.05150 0.00000 0.04897 0.00000 0.02503
101 16F-1 0.03072 0.00000 -0.03349 0.00000 0.03873
102 16F+2 0.00000 -0.04748 0.00000 -0.01053 0.00000
103 16F-2 0.00000 0.00195 0.00000 -0.00039 0.00000
104 16F+3 0.02294 0.00000 -0.07818 0.00000 -0.08149
105 16F-3 -0.01917 0.00000 -0.01953 0.00000 0.04967
106 17G 0 0.01715 0.00000 0.00570 0.00000 -0.03767
107 17G+1 0.00000 -0.00915 0.00000 -0.00235 0.00000
108 17G-1 0.00000 -0.06865 0.00000 0.02248 0.00000
109 17G+2 -0.01271 0.00000 0.08930 0.00000 -0.02996
110 17G-2 -0.00429 0.00000 -0.03871 0.00000 -0.03525
111 17G+3 0.00000 0.00453 0.00000 0.00097 0.00000
112 17G-3 0.00000 -0.05557 0.00000 -0.04389 0.00000
113 17G+4 0.02625 0.00000 0.04410 0.00000 -0.06781
114 17G-4 -0.03989 0.00000 -0.00833 0.00000 -0.05440
115 3 H 1S 0.00874 0.00000 -0.00435 0.00000 0.00199
116 2S 0.71627 0.00000 -0.55329 0.00000 -0.56285
117 3S -0.44294 0.00000 3.40680 0.00000 -0.29910
118 4S 0.24932 0.00000 0.11002 0.00000 -0.50875
119 5PX -0.01457 0.00000 0.03113 0.00000 0.01251
120 5PY 0.01709 0.00000 0.00395 0.00000 0.01253
121 5PZ 0.00000 -0.00505 0.00000 -0.00453 0.00000
122 6PX 0.04430 0.00000 -0.16386 0.00000 -0.02981
123 6PY -0.13619 0.00000 0.00724 0.00000 -0.10896
124 6PZ 0.00000 0.03875 0.00000 0.04615 0.00000
125 7PX 0.07925 0.00000 -1.57972 0.00000 0.11733
126 7PY 0.17771 0.00000 0.09917 0.00000 0.31613
127 7PZ 0.00000 -0.18261 0.00000 -0.26596 0.00000
128 8D 0 0.01514 0.00000 -0.02760 0.00000 -0.01562
129 8D+1 0.00000 0.00023 0.00000 -0.00120 0.00000
130 8D-1 0.00000 0.00655 0.00000 0.02021 0.00000
131 8D+2 0.00783 0.00000 -0.02697 0.00000 -0.01156
132 8D-2 0.00396 0.00000 -0.00486 0.00000 0.00614
133 9D 0 -0.07788 0.00000 0.12917 0.00000 0.10009
134 9D+1 0.00000 0.00704 0.00000 0.02311 0.00000
135 9D-1 0.00000 -0.04709 0.00000 -0.14601 0.00000
136 9D+2 -0.10157 0.00000 0.35017 0.00000 0.12304
137 9D-2 -0.01888 0.00000 0.04137 0.00000 -0.06968
138 10F 0 0.00000 0.00396 0.00000 0.00721 0.00000
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140 10F-1 -0.00375 0.00000 0.00229 0.00000 -0.01010
141 10F+2 0.00000 -0.00094 0.00000 -0.00212 0.00000
142 10F-2 0.00000 0.00100 0.00000 0.00174 0.00000
143 10F+3 0.02162 0.00000 -0.02522 0.00000 -0.00824
144 10F-3 -0.00553 0.00000 -0.00017 0.00000 0.01181
145 4 H 1S 0.00025 0.00000 -0.00606 0.00000 -0.05119
146 2S 0.34254 0.00000 -0.10136 0.00000 1.05230
147 3S -0.05627 0.00000 2.17107 0.00000 6.70059
148 4S -0.02910 0.00000 0.15718 0.00000 0.69757
149 5PX 0.00648 0.00000 -0.01959 0.00000 -0.03230
150 5PY -0.01429 0.00000 -0.02480 0.00000 0.00530
151 5PZ 0.00000 0.01860 0.00000 -0.01148 0.00000
152 6PX 0.05297 0.00000 0.17683 0.00000 0.79982
153 6PY 0.10562 0.00000 0.20839 0.00000 -0.20293
154 6PZ 0.00000 -0.11600 0.00000 0.12549 0.00000
155 7PX 0.12719 0.00000 0.24268 0.00000 1.63456
156 7PY 0.39996 0.00000 -1.10592 0.00000 -0.70235
157 7PZ 0.00000 -0.94946 0.00000 0.94477 0.00000
158 8D 0 0.01790 0.00000 0.00163 0.00000 -0.01482
159 8D+1 0.00000 0.00651 0.00000 0.00038 0.00000
160 8D-1 0.00000 -0.00654 0.00000 -0.01095 0.00000
161 8D+2 0.01743 0.00000 0.00315 0.00000 0.03607
162 8D-2 -0.00701 0.00000 -0.00784 0.00000 -0.01771
163 9D 0 -0.12217 0.00000 -0.03657 0.00000 -0.06345
164 9D+1 0.00000 -0.30045 0.00000 0.56829 0.00000
165 9D-1 0.00000 0.14076 0.00000 -0.11079 0.00000
166 9D+2 -0.07491 0.00000 -0.11876 0.00000 -0.09002
167 9D-2 0.08666 0.00000 -0.21150 0.00000 -0.10877
168 10F 0 0.00000 0.02933 0.00000 -0.06078 0.00000
169 10F+1 0.01706 0.00000 0.01058 0.00000 0.01640
170 10F-1 -0.00269 0.00000 0.01836 0.00000 -0.00363
171 10F+2 0.00000 -0.02810 0.00000 0.05550 0.00000
172 10F-2 0.00000 0.02728 0.00000 -0.05344 0.00000
173 10F+3 0.00296 0.00000 -0.05359 0.00000 -0.03014
174 10F-3 0.00879 0.00000 -0.04835 0.00000 0.00983
175 5 H 1S 0.01654 0.04232 0.02798 0.00306 -0.00176
176 2S 0.09136 -0.49280 -0.60026 0.00952 0.26988
177 3S -2.72434 -7.26021 -3.09895 -0.74725 -1.40451
178 4S -0.20158 -0.61661 -0.26927 -0.05119 0.05172
179 5PX -0.00633 -0.03141 -0.00058 -0.02308 -0.00853
180 5PY -0.01570 0.00883 -0.00833 0.00265 0.02022
181 5PZ -0.02275 -0.04125 -0.02017 0.00542 -0.01892
182 6PX 0.07688 0.39128 0.14472 0.20377 0.03594
183 6PY 0.15549 0.07003 0.18960 -0.00457 -0.19960
184 6PZ 0.20819 0.63415 0.40373 -0.03685 0.07219
185 7PX 0.05421 1.07846 0.21436 1.30068 -0.13870
186 7PY 0.87348 1.39052 -0.05440 0.17403 0.71730
187 7PZ 0.53424 1.51939 0.97900 -0.35884 0.30642
188 8D 0 0.00199 -0.01712 -0.01272 -0.00340 0.00222
189 8D+1 -0.01390 -0.01310 -0.01143 0.00216 0.00414
190 8D-1 0.00069 -0.02265 -0.01294 0.00254 0.00073
191 8D+2 0.01606 -0.00675 -0.01003 0.00665 0.00212
192 8D-2 -0.00122 -0.00566 -0.00881 -0.00618 -0.00369
193 9D 0 -0.06076 0.04468 -0.08663 0.44523 -0.03914
194 9D+1 0.09146 -0.08297 -0.00770 -0.35949 0.04144
195 9D-1 -0.16300 -0.17083 0.02050 0.03820 -0.15824
196 9D+2 -0.02133 0.10784 0.07303 -0.26909 0.06183
197 9D-2 -0.04127 -0.15432 0.07157 -0.20466 0.00237
198 10F 0 -0.00461 -0.02768 0.01556 -0.06638 -0.00558
199 10F+1 -0.00158 -0.03068 -0.00439 0.00730 -0.02114
200 10F-1 0.01040 0.00962 -0.00921 -0.03484 0.03229
201 10F+2 -0.02596 -0.02776 0.00288 0.04125 -0.03090
202 10F-2 0.00430 0.01780 -0.02183 0.03946 0.01403
203 10F+3 -0.01292 -0.01408 0.00811 -0.00533 -0.00937
204 10F-3 -0.00842 0.00080 -0.00763 0.03053 -0.00527
205 6 H 1S 0.01654 -0.04232 0.02798 -0.00306 -0.00176
206 2S 0.09136 0.49280 -0.60026 -0.00952 0.26988
207 3S -2.72434 7.26021 -3.09895 0.74725 -1.40451
208 4S -0.20158 0.61661 -0.26927 0.05119 0.05172
209 5PX -0.00633 0.03141 -0.00058 0.02308 -0.00853
210 5PY -0.01570 -0.00883 -0.00833 -0.00265 0.02022
211 5PZ 0.02275 -0.04125 0.02017 0.00542 0.01892
212 6PX 0.07688 -0.39128 0.14472 -0.20377 0.03594
213 6PY 0.15549 -0.07003 0.18960 0.00457 -0.19960
214 6PZ -0.20819 0.63415 -0.40373 -0.03685 -0.07219
215 7PX 0.05421 -1.07846 0.21436 -1.30068 -0.13870
216 7PY 0.87348 -1.39052 -0.05440 -0.17403 0.71730
217 7PZ -0.53424 1.51939 -0.97900 -0.35884 -0.30642
218 8D 0 0.00199 0.01712 -0.01272 0.00340 0.00222
219 8D+1 0.01390 -0.01310 0.01143 0.00216 -0.00414
220 8D-1 -0.00069 -0.02265 0.01294 0.00254 -0.00073
221 8D+2 0.01606 0.00675 -0.01003 -0.00665 0.00212
222 8D-2 -0.00122 0.00566 -0.00881 0.00618 -0.00369
223 9D 0 -0.06076 -0.04468 -0.08663 -0.44523 -0.03914
224 9D+1 -0.09146 -0.08297 0.00770 -0.35949 -0.04144
225 9D-1 0.16300 -0.17083 -0.02050 0.03820 0.15824
226 9D+2 -0.02133 -0.10784 0.07303 0.26909 0.06183
227 9D-2 -0.04127 0.15432 0.07157 0.20466 0.00237
228 10F 0 0.00461 -0.02768 -0.01556 -0.06638 0.00558
229 10F+1 -0.00158 0.03068 -0.00439 -0.00730 -0.02114
230 10F-1 0.01040 -0.00962 -0.00921 0.03484 0.03229
231 10F+2 0.02596 -0.02776 -0.00288 0.04125 0.03090
232 10F-2 -0.00430 0.01780 0.02183 0.03946 -0.01403
233 10F+3 -0.01292 0.01408 0.00811 0.00533 -0.00937
234 10F-3 -0.00842 -0.00080 -0.00763 -0.03053 -0.00527
76 77 78 79 80
V V V V V
Eigenvalues -- 2.08963 2.11938 2.18340 2.19309 2.24539
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7 6PY 0.00000 -0.00090 0.00000 -0.02392 -0.06508
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10 7PY 0.00000 -0.10977 0.00000 -0.11999 -0.12739
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14 8PZ 1.23446 0.00000 5.54808 0.00000 0.00000
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16 9PY 0.00000 0.32514 0.00000 -0.00310 0.93120
17 9PZ 1.45524 0.00000 2.28226 0.00000 0.00000
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22 10D-2 0.00000 -0.04664 0.00000 0.00549 -0.00153
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24 11D+1 -0.38289 0.00000 -0.04542 0.00000 0.00000
25 11D-1 0.27034 0.00000 0.70134 0.00000 0.00000
26 11D+2 0.00000 0.12579 0.00000 -0.14627 0.23758
27 11D-2 0.00000 0.44427 0.00000 0.54849 -0.02203
28 12D 0 0.00000 3.19716 0.00000 1.33579 -0.07314
29 12D+1 3.72107 0.00000 1.36207 0.00000 0.00000
30 12D-1 -0.81333 0.00000 -1.40943 0.00000 0.00000
31 12D+2 0.00000 -1.47000 0.00000 -0.68471 -0.55695
32 12D-2 0.00000 -1.47735 0.00000 -1.11468 -0.42170
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36 13F+2 -0.00339 0.00000 0.00696 0.00000 0.00000
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39 13F-3 0.00000 0.02676 0.00000 -0.04224 0.04437
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43 14F+2 -0.15057 0.00000 0.58085 0.00000 0.00000
44 14F-2 1.05321 0.00000 -1.09991 0.00000 0.00000
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46 14F-3 0.00000 -0.47881 0.00000 0.94303 -0.16104
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50 15G+2 0.00000 -0.00078 0.00000 0.11542 -0.06122
51 15G-2 0.00000 0.02366 0.00000 0.02732 -0.02050
52 15G+3 0.00826 0.00000 0.06530 0.00000 0.00000
53 15G-3 0.01874 0.00000 0.00883 0.00000 0.00000
54 15G+4 0.00000 -0.02622 0.00000 -0.08723 -0.06638
55 15G-4 0.00000 0.04257 0.00000 -0.02487 -0.00169
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57 2S 0.00000 0.00084 0.00000 0.00325 -0.00899
58 3S 0.00000 -0.06106 0.00000 -0.02091 0.13379
59 4S 0.00000 0.00512 0.00000 -0.15920 0.75657
60 5S 0.00000 -0.32571 0.00000 0.45828 -1.97998
61 6S 0.00000 -0.84428 0.00000 0.47101 -0.08556
62 7PX 0.00000 -0.08064 0.00000 -0.01807 -0.07739
63 7PY 0.00000 -0.01125 0.00000 0.01196 0.08502
64 7PZ -0.07747 0.00000 -0.05667 0.00000 0.00000
65 8PX 0.00000 -0.02753 0.00000 -0.02677 -0.04813
66 8PY 0.00000 -0.01183 0.00000 0.00733 0.09252
67 8PZ -0.05124 0.00000 -0.03150 0.00000 0.00000
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69 9PY 0.00000 0.05326 0.00000 -0.07148 -0.78503
70 9PZ 0.49844 0.00000 0.37002 0.00000 0.00000
71 10PX 0.00000 -2.41144 0.00000 -0.10758 -3.09022
72 10PY 0.00000 0.34771 0.00000 0.12230 2.15624
73 10PZ -0.94052 0.00000 -0.97009 0.00000 0.00000
74 11PX 0.00000 -0.71847 0.00000 0.12722 -0.41925
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144 10F-3 0.00000 0.00330 0.00000 -0.01541 -0.00388
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181 5PZ -0.02650 0.02368 -0.00716 0.00471 -0.03665
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183 6PY 0.21031 0.19534 0.25576 0.11011 -0.05999
184 6PZ 0.48559 -0.00465 -0.00781 -0.03584 0.02673
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208 4S 0.26857 -0.07445 1.08993 -0.67979 -0.27664
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210 5PY 0.01484 -0.01871 0.03844 -0.01406 -0.00068
211 5PZ -0.02650 -0.02368 -0.00716 -0.00471 0.03665
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214 6PZ 0.48559 0.00465 -0.00781 0.03584 -0.02673
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219 8D+1 -0.02705 0.00123 -0.00375 -0.00126 -0.02294
220 8D-1 0.00001 0.00767 0.01503 -0.01902 0.00731
221 8D+2 0.01750 -0.00004 0.00373 0.00403 0.00064
222 8D-2 0.00919 0.02015 -0.02468 -0.01160 -0.01386
223 9D 0 -0.03348 0.28603 -0.13587 -0.11983 -0.25848
224 9D+1 0.18807 0.07480 -0.10778 -0.09545 0.37054
225 9D-1 0.04270 -0.08002 -0.47115 0.37928 -0.13110
226 9D+2 -0.10440 -0.07854 -0.10425 0.14598 -0.16670
227 9D-2 -0.06934 -0.15885 0.42422 0.05646 0.13289
228 10F 0 0.00164 0.00767 -0.04232 -0.03161 -0.02277
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230 10F-1 0.03718 -0.00660 -0.02522 0.02762 0.01194
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232 10F-2 -0.01962 0.02472 0.04332 -0.00613 -0.00750
233 10F+3 0.00284 0.01343 0.00759 -0.01797 0.02303
234 10F-3 -0.00417 -0.00788 -0.00459 -0.01124 0.01161
81 82 83 84 85
V V V V V
Eigenvalues -- 2.25218 2.31124 2.33081 2.36025 2.42613
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25 11D-1 0.43473 0.00000 0.17624 0.00000 0.12410
26 11D+2 0.00000 -0.21677 0.00000 0.07918 0.00000
27 11D-2 0.00000 0.42060 0.00000 -0.01705 0.00000
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30 12D-1 0.28067 0.00000 0.35211 0.00000 -0.03386
31 12D+2 0.00000 0.21181 0.00000 -0.03044 0.00000
32 12D-2 0.00000 -0.00035 0.00000 -0.40402 0.00000
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35 13F-1 0.00000 0.06596 0.00000 -0.05331 0.00000
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58 3S 0.00000 -0.05645 0.00000 0.87595 0.00000
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108 17G-1 0.05906 0.00000 -0.03367 0.00000 -0.06530
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112 17G-3 -0.06802 0.00000 0.01653 0.00000 0.04437
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114 17G-4 0.00000 -0.01157 0.00000 0.00911 0.00000
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117 3S 0.00000 -0.34927 0.00000 9.40464 0.00000
118 4S 0.00000 0.01086 0.00000 1.10041 0.00000
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122 6PX 0.00000 -0.00178 0.00000 -0.09823 0.00000
123 6PY 0.00000 -0.43611 0.00000 -0.27511 0.00000
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142 10F-2 -0.00196 0.00000 0.00000 0.00000 0.01211
143 10F+3 0.00000 0.00576 0.00000 -0.03934 0.00000
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226 9D+2 0.31190 -0.15668 0.21065 -0.16711 0.29998
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232 10F-2 -0.01129 -0.01698 -0.00444 0.02054 0.00477
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234 10F-3 0.00229 0.00292 0.00054 -0.00049 0.00505
86 87 88 89 90
V V V V V
Eigenvalues -- 2.45869 2.46533 2.47603 2.50018 2.50106
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114 17G-4 0.00000 0.01281 0.05338 0.00000 0.05977
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223 9D 0 0.42679 -0.10721 -0.28111 0.01172 -0.03958
224 9D+1 -0.72176 0.39783 0.08690 -0.15892 0.24836
225 9D-1 0.17307 -0.17455 -0.05269 0.21583 0.39760
226 9D+2 -0.18600 0.12485 -0.03390 -0.20448 0.04349
227 9D-2 -0.16918 0.29894 -0.26821 0.24607 -0.07008
228 10F 0 0.03063 -0.01825 -0.01016 -0.00537 0.01380
229 10F+1 -0.04653 0.01669 0.00733 -0.00094 0.01941
230 10F-1 0.00676 -0.00348 0.01580 -0.00091 0.01213
231 10F+2 0.03501 -0.01433 0.00522 0.00545 0.01039
232 10F-2 -0.00271 0.01175 -0.02259 0.00482 -0.01785
233 10F+3 -0.00800 0.02142 -0.00432 0.00289 -0.00465
234 10F-3 0.00217 0.00206 0.00563 -0.00527 -0.00567
91 92 93 94 95
V V V V V
Eigenvalues -- 2.60688 2.63846 2.66003 2.67650 2.69562
1 1 C 1S -0.02025 0.00000 -0.00238 0.00000 0.04243
2 2S 0.08323 0.00000 -0.00207 0.00000 -0.10757
3 3S 1.28392 0.00000 -0.00726 0.00000 -1.65525
4 4S -7.05805 0.00000 -0.41740 0.00000 11.22986
5 5S -1.59234 0.00000 -0.41559 0.00000 3.96221
6 6PX -0.08132 0.00000 -0.02248 0.00000 -0.04474
7 6PY 0.06045 0.00000 -0.00212 0.00000 -0.07902
8 6PZ 0.00000 0.05511 0.00000 0.07564 0.00000
9 7PX -0.09241 0.00000 0.09968 0.00000 0.04888
10 7PY 0.29330 0.00000 -0.00709 0.00000 -0.15903
11 7PZ 0.00000 -0.06779 0.00000 -0.05136 0.00000
12 8PX 4.71084 0.00000 1.96557 0.00000 2.70109
13 8PY -0.97935 0.00000 0.16786 0.00000 4.02449
14 8PZ 0.00000 -3.98706 0.00000 -4.65193 0.00000
15 9PX 0.81454 0.00000 -0.67456 0.00000 0.64620
16 9PY -0.43967 0.00000 0.13735 0.00000 0.89948
17 9PZ 0.00000 0.05926 0.00000 -1.16574 0.00000
18 10D 0 -0.01648 0.00000 -0.05519 0.00000 0.02789
19 10D+1 0.00000 0.07578 0.00000 -0.05192 0.00000
20 10D-1 0.00000 -0.03121 0.00000 -0.03119 0.00000
21 10D+2 0.00317 0.00000 0.03952 0.00000 -0.01227
22 10D-2 0.00207 0.00000 0.04681 0.00000 0.01303
23 11D 0 0.50650 0.00000 0.78934 0.00000 0.26870
24 11D+1 0.00000 -1.14864 0.00000 -0.00671 0.00000
25 11D-1 0.00000 -0.35141 0.00000 0.11256 0.00000
26 11D+2 -0.42396 0.00000 -0.63894 0.00000 0.35446
27 11D-2 0.08664 0.00000 0.06960 0.00000 0.01575
28 12D 0 -0.14787 0.00000 1.97763 0.00000 1.27785
29 12D+1 0.00000 -2.70621 0.00000 -0.23590 0.00000
30 12D-1 0.00000 -0.23836 0.00000 -3.90626 0.00000
31 12D+2 -1.63391 0.00000 -1.02123 0.00000 0.68561
32 12D-2 1.71668 0.00000 -0.72386 0.00000 1.76807
33 13F 0 0.00000 0.00377 0.00000 0.00082 0.00000
34 13F+1 -0.02987 0.00000 -0.00802 0.00000 0.03686
35 13F-1 -0.01870 0.00000 -0.00246 0.00000 0.01923
36 13F+2 0.00000 0.00366 0.00000 0.00557 0.00000
37 13F-2 0.00000 -0.00222 0.00000 -0.00284 0.00000
38 13F+3 0.02304 0.00000 -0.00363 0.00000 -0.00717
39 13F-3 -0.05708 0.00000 0.00610 0.00000 0.02806
40 14F 0 0.00000 -0.59399 0.00000 -0.14921 0.00000
41 14F+1 -0.28661 0.00000 0.08406 0.00000 0.47935
42 14F-1 0.39917 0.00000 0.56725 0.00000 0.15347
43 14F+2 0.00000 -0.52799 0.00000 -0.20285 0.00000
44 14F-2 0.00000 -0.86715 0.00000 0.34903 0.00000
45 14F+3 0.06703 0.00000 0.92099 0.00000 -0.09880
46 14F-3 0.16049 0.00000 -0.26380 0.00000 0.18775
47 15G 0 0.01235 0.00000 0.06757 0.00000 -0.00279
48 15G+1 0.00000 0.01106 0.00000 -0.02349 0.00000
49 15G-1 0.00000 0.00687 0.00000 0.00106 0.00000
50 15G+2 -0.02576 0.00000 0.00329 0.00000 0.00889
51 15G-2 -0.01147 0.00000 -0.00253 0.00000 0.02194
52 15G+3 0.00000 -0.07500 0.00000 -0.03139 0.00000
53 15G-3 0.00000 0.00045 0.00000 0.00303 0.00000
54 15G+4 -0.01785 0.00000 -0.05222 0.00000 -0.01545
55 15G-4 0.00710 0.00000 -0.03527 0.00000 -0.01620
56 2 S 1S -0.01992 0.00000 0.00580 0.00000 -0.01231
57 2S 0.01335 0.00000 -0.00172 0.00000 0.00339
58 3S -0.17745 0.00000 0.05762 0.00000 -0.12401
59 4S -0.24642 0.00000 0.35546 0.00000 -0.98629
60 5S -0.95484 0.00000 -0.52599 0.00000 2.35581
61 6S -0.32761 0.00000 -0.75483 0.00000 1.47335
62 7PX 0.00915 0.00000 -0.00267 0.00000 0.01580
63 7PY 0.10446 0.00000 -0.00626 0.00000 -0.00473
64 7PZ 0.00000 -0.00603 0.00000 -0.06808 0.00000
65 8PX 0.03197 0.00000 0.04085 0.00000 -0.06461
66 8PY 0.04927 0.00000 0.00309 0.00000 0.05758
67 8PZ 0.00000 -0.02970 0.00000 -0.04537 0.00000
68 9PX -0.11189 0.00000 -0.03164 0.00000 -0.02121
69 9PY -0.65380 0.00000 0.07406 0.00000 -0.16478
70 9PZ 0.00000 0.11232 0.00000 0.55680 0.00000
71 10PX -0.26772 0.00000 -0.81357 0.00000 2.01104
72 10PY 0.50223 0.00000 -0.14573 0.00000 0.95048
73 10PZ 0.00000 -0.20772 0.00000 -1.56167 0.00000
74 11PX -0.18978 0.00000 0.11403 0.00000 0.32857
75 11PY 0.28234 0.00000 -0.14256 0.00000 -0.01604
76 11PZ 0.00000 -0.22430 0.00000 -0.13524 0.00000
77 12D 0 -0.10028 0.00000 0.23556 0.00000 -0.36015
78 12D+1 0.00000 0.05279 0.00000 -0.02423 0.00000
79 12D-1 0.00000 -0.46752 0.00000 -1.23066 0.00000
80 12D+2 -0.80690 0.00000 -0.30078 0.00000 0.36279
81 12D-2 0.35961 0.00000 0.24741 0.00000 0.60835
82 13D 0 0.24793 0.00000 0.01663 0.00000 -0.20502
83 13D+1 0.00000 0.04480 0.00000 -0.06666 0.00000
84 13D-1 0.00000 0.02559 0.00000 0.08689 0.00000
85 13D+2 0.31979 0.00000 -0.11008 0.00000 0.20331
86 13D-2 0.20118 0.00000 -0.11936 0.00000 -0.00226
87 14D 0 -0.08122 0.00000 0.04399 0.00000 0.01181
88 14D+1 0.00000 -0.08730 0.00000 0.03348 0.00000
89 14D-1 0.00000 -0.04908 0.00000 -0.16176 0.00000
90 14D+2 -0.06648 0.00000 -0.02187 0.00000 -0.11872
91 14D-2 -0.11063 0.00000 0.14989 0.00000 0.15738
92 15F 0 0.00000 0.24135 0.00000 0.42636 0.00000
93 15F+1 0.02036 0.00000 -0.04122 0.00000 -0.03568
94 15F-1 -0.14714 0.00000 0.12876 0.00000 -0.14957
95 15F+2 0.00000 0.23991 0.00000 0.45533 0.00000
96 15F-2 0.00000 -0.15680 0.00000 0.10162 0.00000
97 15F+3 -0.06059 0.00000 -0.57239 0.00000 -0.01681
98 15F-3 -0.36522 0.00000 -0.04683 0.00000 0.27714
99 16F 0 0.00000 -0.09061 0.00000 -0.00706 0.00000
100 16F+1 0.02893 0.00000 0.06088 0.00000 -0.10413
101 16F-1 -0.02720 0.00000 -0.03454 0.00000 0.03218
102 16F+2 0.00000 -0.06414 0.00000 0.01764 0.00000
103 16F-2 0.00000 0.04757 0.00000 -0.02764 0.00000
104 16F+3 0.02056 0.00000 0.08521 0.00000 0.07271
105 16F-3 0.08792 0.00000 -0.03064 0.00000 -0.06015
106 17G 0 -0.03868 0.00000 0.05235 0.00000 0.04135
107 17G+1 0.00000 -0.09666 0.00000 0.01934 0.00000
108 17G-1 0.00000 -0.07891 0.00000 0.02675 0.00000
109 17G+2 -0.05740 0.00000 0.08189 0.00000 0.00555
110 17G-2 -0.09755 0.00000 0.08319 0.00000 0.04995
111 17G+3 0.00000 -0.09405 0.00000 0.03888 0.00000
112 17G-3 0.00000 -0.00825 0.00000 -0.00406 0.00000
113 17G+4 -0.01375 0.00000 -0.09093 0.00000 -0.03010
114 17G-4 0.10111 0.00000 -0.01073 0.00000 -0.01003
115 3 H 1S -0.00106 0.00000 -0.00667 0.00000 0.00523
116 2S -0.18990 0.00000 0.10525 0.00000 0.13215
117 3S 1.20896 0.00000 1.16033 0.00000 -2.15480
118 4S 0.08023 0.00000 0.25231 0.00000 -0.38703
119 5PX -0.01787 0.00000 0.00279 0.00000 0.02745
120 5PY -0.10859 0.00000 0.04883 0.00000 0.03928
121 5PZ 0.00000 -0.02104 0.00000 0.00124 0.00000
122 6PX 0.16763 0.00000 -0.01321 0.00000 -0.36918
123 6PY 0.90348 0.00000 -0.42932 0.00000 -0.27172
124 6PZ 0.00000 0.18016 0.00000 -0.00592 0.00000
125 7PX -0.60632 0.00000 -0.55952 0.00000 1.48907
126 7PY -0.66498 0.00000 0.75544 0.00000 -0.40831
127 7PZ 0.00000 -0.12511 0.00000 0.10466 0.00000
128 8D 0 0.01130 0.00000 -0.00597 0.00000 -0.00388
129 8D+1 0.00000 -0.00022 0.00000 0.01182 0.00000
130 8D-1 0.00000 -0.02630 0.00000 0.00232 0.00000
131 8D+2 -0.01830 0.00000 -0.01098 0.00000 0.03330
132 8D-2 -0.02634 0.00000 0.02493 0.00000 -0.05535
133 9D 0 -0.10464 0.00000 0.02190 0.00000 0.09974
134 9D+1 0.00000 0.01738 0.00000 -0.12507 0.00000
135 9D-1 0.00000 0.20538 0.00000 -0.02222 0.00000
136 9D+2 0.18619 0.00000 0.13067 0.00000 -0.45789
137 9D-2 0.24822 0.00000 -0.28011 0.00000 0.55093
138 10F 0 0.00000 -0.00133 0.00000 -0.00186 0.00000
139 10F+1 0.00316 0.00000 0.00032 0.00000 -0.02203
140 10F-1 0.00178 0.00000 0.00086 0.00000 0.00584
141 10F+2 0.00000 -0.00889 0.00000 0.00240 0.00000
142 10F-2 0.00000 0.00363 0.00000 -0.00054 0.00000
143 10F+3 -0.01140 0.00000 0.00393 0.00000 0.02752
144 10F-3 -0.02077 0.00000 0.02431 0.00000 0.00481
145 4 H 1S -0.02653 0.00000 -0.02978 0.00000 0.02719
146 2S 0.41481 0.00000 0.64825 0.00000 -0.26783
147 3S 7.63941 0.00000 3.43533 0.00000 -1.08483
148 4S 0.94669 0.00000 0.07064 0.00000 -0.01672
149 5PX -0.02430 0.00000 0.00534 0.00000 0.01266
150 5PY 0.01594 0.00000 -0.03138 0.00000 -0.00267
151 5PZ 0.00000 -0.04415 0.00000 0.01960 0.00000
152 6PX 0.16932 0.00000 0.08598 0.00000 -0.26024
153 6PY -0.10820 0.00000 0.26732 0.00000 0.05849
154 6PZ 0.00000 0.48366 0.00000 -0.21517 0.00000
155 7PX 3.62991 0.00000 1.57887 0.00000 -0.57514
156 7PY -0.70304 0.00000 -1.88387 0.00000 0.45259
157 7PZ 0.00000 -1.92662 0.00000 1.27920 0.00000
158 8D 0 -0.00111 0.00000 0.00934 0.00000 0.01770
159 8D+1 0.00000 0.05728 0.00000 -0.05840 0.00000
160 8D-1 0.00000 0.00284 0.00000 -0.08123 0.00000
161 8D+2 -0.03664 0.00000 0.01034 0.00000 0.00918
162 8D-2 0.02096 0.00000 0.04811 0.00000 0.00935
163 9D 0 -0.23457 0.00000 -0.25395 0.00000 -0.03552
164 9D+1 0.00000 -0.81820 0.00000 0.70853 0.00000
165 9D-1 0.00000 0.03482 0.00000 0.73624 0.00000
166 9D+2 0.65051 0.00000 -0.01755 0.00000 -0.28297
167 9D-2 -0.43622 0.00000 -0.82110 0.00000 -0.02055
168 10F 0 0.00000 0.05125 0.00000 -0.01863 0.00000
169 10F+1 -0.02879 0.00000 -0.01905 0.00000 0.02301
170 10F-1 0.01306 0.00000 0.01397 0.00000 0.00782
171 10F+2 0.00000 -0.06666 0.00000 0.02813 0.00000
172 10F-2 0.00000 0.00800 0.00000 0.00074 0.00000
173 10F+3 0.02243 0.00000 -0.02731 0.00000 -0.00790
174 10F-3 -0.02531 0.00000 -0.05919 0.00000 0.00786
175 5 H 1S -0.00238 -0.02951 0.01176 -0.00120 0.03219
176 2S -0.01111 0.68089 -0.36803 0.03108 -0.47370
177 3S -0.17043 4.66487 -1.24472 4.94257 -6.29450
178 4S -0.08895 0.36939 0.02385 0.89566 -1.00693
179 5PX 0.02655 0.02723 0.04045 -0.01485 -0.00994
180 5PY -0.00682 -0.01736 0.01275 0.00573 0.00319
181 5PZ 0.00937 -0.01659 -0.02102 -0.00614 0.00161
182 6PX -0.23955 -0.32365 -0.39814 0.23877 0.09029
183 6PY 0.07450 0.11994 -0.09440 0.00915 -0.03618
184 6PZ -0.08941 0.06816 0.27214 0.20731 -0.03950
185 7PX 0.09755 -0.06989 1.79574 -1.75030 1.04774
186 7PY -0.54164 -1.64456 0.76520 -0.07436 0.99878
187 7PZ 0.39658 -2.26441 -0.37784 -1.76140 2.84827
188 8D 0 0.01626 -0.02418 -0.04023 -0.00231 0.04953
189 8D+1 0.00572 0.01217 0.02331 -0.05305 0.01342
190 8D-1 -0.01921 -0.03016 0.01951 -0.04039 0.01288
191 8D+2 0.00162 0.01729 0.02673 -0.02079 -0.00505
192 8D-2 0.03163 -0.01781 0.00355 0.02276 0.03604
193 9D 0 -0.12583 0.40370 0.51311 -0.06944 -0.68932
194 9D+1 -0.05769 0.00033 -0.39267 0.53621 -0.31000
195 9D-1 0.24093 0.59038 -0.28480 0.45626 -0.29590
196 9D+2 -0.05604 -0.27800 -0.29817 0.19549 0.05922
197 9D-2 -0.29404 0.29047 -0.15701 -0.14535 -0.41846
198 10F 0 -0.00402 -0.02207 -0.06369 0.01302 0.01418
199 10F+1 -0.00050 -0.00568 0.00757 0.00445 0.01982
200 10F-1 -0.00841 -0.03723 0.00414 -0.01034 0.02050
201 10F+2 0.01525 0.03671 0.02619 -0.01081 -0.00343
202 10F-2 0.00185 -0.02371 0.02244 -0.01587 0.01317
203 10F+3 0.00894 0.02283 0.00496 -0.00757 -0.00653
204 10F-3 0.01352 -0.00329 0.01086 -0.00473 0.00188
205 6 H 1S -0.00238 0.02951 0.01176 0.00120 0.03219
206 2S -0.01111 -0.68089 -0.36803 -0.03108 -0.47370
207 3S -0.17043 -4.66487 -1.24472 -4.94257 -6.29450
208 4S -0.08895 -0.36939 0.02385 -0.89566 -1.00693
209 5PX 0.02655 -0.02723 0.04045 0.01485 -0.00994
210 5PY -0.00682 0.01736 0.01275 -0.00573 0.00319
211 5PZ -0.00937 -0.01659 0.02102 -0.00614 -0.00161
212 6PX -0.23955 0.32365 -0.39814 -0.23877 0.09029
213 6PY 0.07450 -0.11994 -0.09440 -0.00915 -0.03618
214 6PZ 0.08941 0.06816 -0.27214 0.20731 0.03950
215 7PX 0.09755 0.06989 1.79574 1.75030 1.04774
216 7PY -0.54164 1.64456 0.76520 0.07436 0.99878
217 7PZ -0.39658 -2.26441 0.37784 -1.76140 -2.84827
218 8D 0 0.01626 0.02418 -0.04023 0.00231 0.04953
219 8D+1 -0.00572 0.01217 -0.02331 -0.05305 -0.01342
220 8D-1 0.01921 -0.03016 -0.01951 -0.04039 -0.01288
221 8D+2 0.00162 -0.01729 0.02673 0.02079 -0.00505
222 8D-2 0.03163 0.01781 0.00355 -0.02276 0.03604
223 9D 0 -0.12583 -0.40370 0.51311 0.06944 -0.68932
224 9D+1 0.05769 0.00033 0.39267 0.53621 0.31000
225 9D-1 -0.24093 0.59038 0.28480 0.45626 0.29590
226 9D+2 -0.05604 0.27800 -0.29817 -0.19549 0.05922
227 9D-2 -0.29404 -0.29047 -0.15701 0.14535 -0.41846
228 10F 0 0.00402 -0.02207 0.06369 0.01302 -0.01418
229 10F+1 -0.00050 0.00568 0.00757 -0.00445 0.01982
230 10F-1 -0.00841 0.03723 0.00414 0.01034 0.02050
231 10F+2 -0.01525 0.03671 -0.02619 -0.01081 0.00343
232 10F-2 -0.00185 -0.02371 -0.02244 -0.01587 -0.01317
233 10F+3 0.00894 -0.02283 0.00496 0.00757 -0.00653
234 10F-3 0.01352 0.00329 0.01086 0.00473 0.00188
96 97 98 99 100
V V V V V
Eigenvalues -- 2.72838 2.76757 2.84806 2.86642 2.93735
1 1 C 1S -0.02836 0.00239 0.03899 0.00000 0.01333
2 2S 0.04244 0.00379 -0.14065 0.00000 -0.00752
3 3S 0.58218 0.07458 -2.14654 0.00000 -0.07621
4 4S -5.44975 -0.38262 10.94503 0.00000 1.74398
5 5S -2.68861 -1.08026 4.50999 0.00000 0.53452
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7 6PY 0.02532 0.03554 -0.00001 0.00000 0.00648
8 6PZ 0.00000 0.00000 0.00000 0.00053 0.00000
9 7PX 0.09959 -0.02282 0.02533 0.00000 -0.04650
10 7PY -0.15167 -0.11639 0.20270 0.00000 0.32910
11 7PZ 0.00000 0.00000 0.00000 -0.06405 0.00000
12 8PX 2.72870 0.40168 -2.10876 0.00000 1.50274
13 8PY -1.99856 1.50482 1.70286 0.00000 -0.05915
14 8PZ 0.00000 0.00000 0.00000 1.96779 0.00000
15 9PX 0.90145 -0.11416 -0.17039 0.00000 0.56657
16 9PY -0.61828 -0.36768 -0.20673 0.00000 0.28390
17 9PZ 0.00000 0.00000 0.00000 0.88975 0.00000
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20 10D-1 0.00000 0.00000 0.00000 -0.02646 0.00000
21 10D+2 -0.04624 -0.03522 -0.04818 0.00000 -0.02840
22 10D-2 0.01781 -0.02913 0.03855 0.00000 -0.04547
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24 11D+1 0.00000 0.00000 0.00000 -0.36187 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.24664 0.00000
26 11D+2 0.05525 0.50439 0.73166 0.00000 0.22310
27 11D-2 -0.05349 0.26690 -0.19849 0.00000 0.35837
28 12D 0 0.01878 0.18780 0.43531 0.00000 -1.27365
29 12D+1 0.00000 0.00000 0.00000 -0.86622 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.53530 0.00000
31 12D+2 -0.79833 0.02035 0.21780 0.00000 0.28890
32 12D-2 2.10057 0.01519 -1.24265 0.00000 1.15589
33 13F 0 0.00000 0.00000 0.00000 -0.00557 0.00000
34 13F+1 -0.01242 0.00165 0.03714 0.00000 0.00910
35 13F-1 -0.01085 -0.00906 0.02035 0.00000 -0.05868
36 13F+2 0.00000 0.00000 0.00000 0.00400 0.00000
37 13F-2 0.00000 0.00000 0.00000 -0.05649 0.00000
38 13F+3 -0.00223 -0.01687 0.01333 0.00000 -0.02002
39 13F-3 0.01426 -0.01731 -0.00388 0.00000 0.01444
40 14F 0 0.00000 0.00000 0.00000 0.11283 0.00000
41 14F+1 0.06983 0.45686 1.01227 0.00000 0.16564
42 14F-1 -0.46486 0.26953 -0.02780 0.00000 0.72824
43 14F+2 0.00000 0.00000 0.00000 0.05518 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.39474 0.00000
45 14F+3 0.26478 0.14117 -0.59595 0.00000 0.15822
46 14F-3 -0.25840 -0.14631 0.54124 0.00000 -0.05992
47 15G 0 0.01993 0.00715 0.06585 0.00000 -0.06927
48 15G+1 0.00000 0.00000 0.00000 0.06784 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.01403 0.00000
50 15G+2 0.04776 0.00992 0.01523 0.00000 0.02747
51 15G-2 0.00268 0.00835 0.03480 0.00000 -0.00277
52 15G+3 0.00000 0.00000 0.00000 -0.03992 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00378 0.00000
54 15G+4 0.00644 0.03374 0.00808 0.00000 0.00574
55 15G-4 -0.00066 0.00693 -0.03079 0.00000 0.02927
56 2 S 1S 0.02144 0.00229 -0.02475 0.00000 -0.01657
57 2S -0.00730 0.02624 0.00792 0.00000 0.01010
58 3S 0.20329 0.04313 -0.23713 0.00000 -0.15382
59 4S 0.81924 -0.10321 -0.43751 0.00000 -0.18550
60 5S -1.44935 0.20754 -1.02020 0.00000 -0.88741
61 6S 0.51615 2.96602 0.59844 0.00000 -0.16301
62 7PX 0.03456 -0.08745 0.05382 0.00000 0.01733
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116 2S -0.08700 0.56764 -0.19132 0.00000 -0.04785
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178 4S 0.05495 0.10146 -0.51794 -0.61146 -0.49518
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180 5PY 0.01952 0.03455 0.02280 0.03284 0.01314
181 5PZ 0.00945 -0.01521 -0.01844 0.00747 0.03936
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183 6PY -0.19566 -0.25066 -0.17745 -0.24073 -0.07936
184 6PZ -0.11998 0.29023 0.32783 -0.00262 -0.32379
185 7PX -1.03052 0.30776 1.01733 0.85229 -0.82614
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197 9D-2 -0.15110 0.01898 -0.32690 -0.34474 0.37091
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202 10F-2 -0.00025 0.00863 0.02649 0.00740 -0.01955
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209 5PX -0.02785 0.00856 -0.00315 -0.02224 -0.02592
210 5PY 0.01952 0.03455 0.02280 -0.03284 0.01314
211 5PZ -0.00945 0.01521 0.01844 0.00747 -0.03936
212 6PX 0.25190 0.00656 0.09502 0.19091 0.29524
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214 6PZ 0.11998 -0.29023 -0.32783 -0.00262 0.32379
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216 7PY 0.05334 0.69375 1.53779 -0.12454 -0.12315
217 7PZ 0.11570 -0.03552 -0.88015 0.08793 -1.35159
218 8D 0 0.00976 -0.02634 -0.02698 0.01251 0.03879
219 8D+1 0.02046 -0.00269 -0.02893 0.00688 0.01030
220 8D-1 0.01967 -0.00133 -0.00405 -0.00811 -0.03571
221 8D+2 -0.05208 -0.01969 -0.04670 -0.01337 0.00199
222 8D-2 0.01847 -0.01090 0.01779 -0.03424 -0.03197
223 9D 0 -0.04670 0.23293 0.21293 -0.15959 -0.54939
224 9D+1 -0.36191 0.11845 0.46754 -0.14629 -0.11957
225 9D-1 -0.15172 0.13830 0.32244 0.13020 0.35911
226 9D+2 0.60198 0.20295 0.49460 0.20994 -0.00618
227 9D-2 -0.15110 0.01898 -0.32690 0.34474 0.37091
228 10F 0 -0.00774 0.02072 0.02576 -0.01163 -0.02859
229 10F+1 -0.02054 0.00108 0.00870 0.00555 -0.00376
230 10F-1 0.00719 0.01233 0.02203 0.02155 0.01636
231 10F+2 0.02284 0.01116 0.01578 0.01585 0.01044
232 10F-2 0.00025 -0.00863 -0.02649 0.00740 0.01955
233 10F+3 -0.00704 -0.00422 -0.02553 -0.01222 0.00330
234 10F-3 -0.01139 0.00920 0.01518 -0.00172 -0.00996
101 102 103 104 105
V V V V V
Eigenvalues -- 2.94244 2.97972 3.00700 3.02982 3.08706
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5 5S 0.00000 0.00000 1.13440 4.05330 -2.56998
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11 7PZ -0.15308 -0.17337 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.83137 -0.83586 5.73648
14 8PZ -0.39196 1.41258 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.24801 -0.96845 1.23859
17 9PZ -0.82098 -0.38574 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 -0.04851 -0.00081 -0.00223
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24 11D+1 0.36520 0.22232 0.00000 0.00000 0.00000
25 11D-1 -0.23342 0.51398 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00624 -0.14503 0.46556
27 11D-2 0.00000 0.00000 0.36157 0.08594 0.00202
28 12D 0 0.00000 0.00000 0.13850 -0.94487 0.24691
29 12D+1 0.79770 -0.59043 0.00000 0.00000 0.00000
30 12D-1 0.21700 2.61548 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 -0.03763 -0.61526 1.49195
32 12D-2 0.00000 0.00000 1.66409 -0.43106 -0.65060
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35 13F-1 0.00000 0.00000 0.02882 0.00614 -0.00304
36 13F+2 -0.00358 -0.05301 0.00000 0.00000 0.00000
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44 14F-2 -0.39400 0.46453 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 -0.11426 0.26377 -0.50445
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50 15G+2 0.00000 0.00000 -0.06117 0.01313 -0.02397
51 15G-2 0.00000 0.00000 0.03559 0.07041 0.08257
52 15G+3 0.04697 -0.08628 0.00000 0.00000 0.00000
53 15G-3 0.01381 0.01841 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.04018 -0.00729 -0.05435
55 15G-4 0.00000 0.00000 0.02861 -0.03379 -0.04824
56 2 S 1S 0.00000 0.00000 -0.00855 0.04340 -0.04823
57 2S 0.00000 0.00000 -0.00311 0.02520 -0.03217
58 3S 0.00000 0.00000 -0.08805 0.47404 -0.53475
59 4S 0.00000 0.00000 -0.15878 2.48064 -2.99893
60 5S 0.00000 0.00000 -0.30948 -3.23200 4.08214
61 6S 0.00000 0.00000 -0.44655 -2.42829 4.38025
62 7PX 0.00000 0.00000 0.03085 -0.00927 0.01164
63 7PY 0.00000 0.00000 -0.01443 -0.02179 0.00344
64 7PZ 0.02650 0.01209 0.00000 0.00000 0.00000
65 8PX 0.00000 0.00000 0.10755 -0.01085 0.00403
66 8PY 0.00000 0.00000 -0.00442 -0.08277 0.08344
67 8PZ -0.01656 0.05843 0.00000 0.00000 0.00000
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69 9PY 0.00000 0.00000 0.11484 0.42412 -0.64138
70 9PZ 0.00233 -0.25267 0.00000 0.00000 0.00000
71 10PX 0.00000 0.00000 0.61005 -0.79127 1.02824
72 10PY 0.00000 0.00000 -0.15342 -2.03388 4.19394
73 10PZ -0.66926 1.04911 0.00000 0.00000 0.00000
74 11PX 0.00000 0.00000 0.04169 0.11644 0.02724
75 11PY 0.00000 0.00000 -0.15238 -0.56724 1.08558
76 11PZ 0.05700 0.13503 0.00000 0.00000 0.00000
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78 12D+1 -0.93298 -0.06981 0.00000 0.00000 0.00000
79 12D-1 0.30726 0.80970 0.00000 0.00000 0.00000
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85 13D+2 0.00000 0.00000 -0.30319 0.24127 -0.28225
86 13D-2 0.00000 0.00000 0.11024 0.31884 0.12502
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91 14D-2 0.00000 0.00000 0.27965 0.03345 -0.07258
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96 15F-2 -0.06933 0.04691 0.00000 0.00000 0.00000
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98 15F-3 0.00000 0.00000 0.24691 1.15218 -0.96826
99 16F 0 -0.10257 0.19205 0.00000 0.00000 0.00000
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101 16F-1 0.00000 0.00000 -0.04146 -0.15266 0.18050
102 16F+2 0.09086 0.23959 0.00000 0.00000 0.00000
103 16F-2 0.02058 -0.13033 0.00000 0.00000 0.00000
104 16F+3 0.00000 0.00000 0.14854 0.04916 0.02999
105 16F-3 0.00000 0.00000 0.07280 -0.26181 0.20428
106 17G 0 0.00000 0.00000 -0.19407 0.07575 0.00373
107 17G+1 -0.13962 -0.06075 0.00000 0.00000 0.00000
108 17G-1 -0.06062 0.03712 0.00000 0.00000 0.00000
109 17G+2 0.00000 0.00000 -0.04152 0.03676 0.09797
110 17G-2 0.00000 0.00000 0.14260 0.07480 0.19944
111 17G+3 -0.22409 -0.10082 0.00000 0.00000 0.00000
112 17G-3 0.05081 0.05197 0.00000 0.00000 0.00000
113 17G+4 0.00000 0.00000 -0.00158 0.01149 -0.07862
114 17G-4 0.00000 0.00000 -0.08718 0.08898 -0.00506
115 3 H 1S 0.00000 0.00000 -0.01329 0.01034 0.00817
116 2S 0.00000 0.00000 -0.32891 0.37148 0.10192
117 3S 0.00000 0.00000 0.44066 0.63186 -1.74731
118 4S 0.00000 0.00000 0.28468 -0.37295 -0.07412
119 5PX 0.00000 0.00000 -0.01918 0.03675 -0.01682
120 5PY 0.00000 0.00000 0.04157 -0.04760 -0.04160
121 5PZ 0.01129 -0.00158 0.00000 0.00000 0.00000
122 6PX 0.00000 0.00000 0.22656 -0.37899 0.15167
123 6PY 0.00000 0.00000 -0.37150 0.41515 0.32943
124 6PZ -0.09837 0.03330 0.00000 0.00000 0.00000
125 7PX 0.00000 0.00000 -0.70560 -0.13126 0.65551
126 7PY 0.00000 0.00000 0.23892 -1.48450 -0.39020
127 7PZ 1.42731 0.06350 0.00000 0.00000 0.00000
128 8D 0 0.00000 0.00000 0.03383 -0.02239 -0.00987
129 8D+1 0.11653 -0.00560 0.00000 0.00000 0.00000
130 8D-1 -0.02051 -0.00566 0.00000 0.00000 0.00000
131 8D+2 0.00000 0.00000 -0.01740 -0.01367 -0.02920
132 8D-2 0.00000 0.00000 -0.02835 -0.07345 -0.02101
133 9D 0 0.00000 0.00000 -0.36903 0.19830 0.15237
134 9D+1 -1.24355 0.00407 0.00000 0.00000 0.00000
135 9D-1 0.20409 0.05253 0.00000 0.00000 0.00000
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137 9D-2 0.00000 0.00000 0.16553 0.84429 0.17154
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142 10F-2 0.00166 0.00388 0.00000 0.00000 0.00000
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174 10F-3 0.00000 0.00000 0.01768 0.01118 -0.02580
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178 4S 0.51412 0.11706 0.00052 -0.34525 -0.06188
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180 5PY -0.04058 -0.05239 -0.04622 0.01695 0.00545
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183 6PY 0.33041 0.50353 0.45200 -0.04751 0.04736
184 6PZ -0.05869 -0.00502 0.19607 0.23074 0.13965
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197 9D-2 0.23398 0.18987 0.11328 0.41444 0.55892
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202 10F-2 -0.00215 -0.01468 -0.00288 0.00540 -0.02056
203 10F+3 -0.00708 0.00619 0.00582 0.00046 0.00039
204 10F-3 -0.00453 0.00256 0.00792 -0.00797 -0.02121
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207 3S 0.12601 1.50611 -1.75782 -1.87614 0.08875
208 4S -0.51412 -0.11706 0.00052 -0.34525 -0.06188
209 5PX 0.01478 -0.01233 0.02058 -0.02276 -0.00407
210 5PY 0.04058 0.05239 -0.04622 0.01695 0.00545
211 5PZ 0.00523 0.01690 0.00289 0.01567 -0.00684
212 6PX -0.16085 0.03992 -0.07405 0.25676 0.14940
213 6PY -0.33041 -0.50353 0.45200 -0.04751 0.04736
214 6PZ -0.05869 -0.00502 -0.19607 -0.23074 -0.13965
215 7PX 0.54479 -0.76839 0.54224 -0.11362 -0.42524
216 7PY 0.10692 1.27038 -0.48084 0.37620 -0.40670
217 7PZ 0.11786 0.80145 -0.77140 -0.85140 0.00859
218 8D 0 0.00189 -0.03058 -0.00307 0.00186 -0.00571
219 8D+1 -0.01627 -0.01206 -0.01184 -0.00399 0.00929
220 8D-1 0.00660 -0.04680 0.03179 0.00404 0.02861
221 8D+2 0.00752 -0.05890 0.02313 -0.01584 -0.01497
222 8D-2 0.02678 0.01751 -0.01635 -0.04397 -0.04906
223 9D 0 -0.01488 0.45530 -0.10571 -0.20195 -0.05936
224 9D+1 0.23832 -0.02360 0.27614 0.11815 -0.06998
225 9D-1 -0.19851 0.48411 -0.23214 0.09611 -0.32384
226 9D+2 -0.16909 0.67371 -0.24910 0.18132 0.14557
227 9D-2 -0.23398 -0.18987 0.11328 0.41444 0.55892
228 10F 0 0.00252 0.01304 -0.00636 -0.02016 -0.01464
229 10F+1 0.00644 -0.01252 0.01922 0.00495 -0.00007
230 10F-1 -0.01704 0.00781 -0.00631 0.01739 -0.01707
231 10F+2 -0.01711 0.02728 0.00111 0.00056 -0.00275
232 10F-2 -0.00215 -0.01468 0.00288 -0.00540 0.02056
233 10F+3 0.00708 -0.00619 0.00582 0.00046 0.00039
234 10F-3 0.00453 -0.00256 0.00792 -0.00797 -0.02121
106 107 108 109 110
V V V V V
Eigenvalues -- 3.09240 3.24178 3.28191 3.29528 3.30479
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7 6PY 0.00000 0.01090 0.00000 -0.03696 0.00000
8 6PZ 0.00678 0.00000 0.04579 0.00000 0.06030
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11 7PZ -0.04430 0.00000 -0.73998 0.00000 -0.64763
12 8PX 0.00000 3.13506 0.00000 5.81806 0.00000
13 8PY 0.00000 -0.44256 0.00000 -0.98751 0.00000
14 8PZ 0.14818 0.00000 4.49510 0.00000 5.32237
15 9PX 0.00000 0.12383 0.00000 0.79298 0.00000
16 9PY 0.00000 0.10826 0.00000 -0.34884 0.00000
17 9PZ -0.05189 0.00000 0.72011 0.00000 0.74539
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20 10D-1 -0.00168 0.00000 -0.01414 0.00000 0.00205
21 10D+2 0.00000 0.02839 0.00000 -0.00528 0.00000
22 10D-2 0.00000 -0.01077 0.00000 0.00205 0.00000
23 11D 0 0.00000 0.02008 0.00000 0.10042 0.00000
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25 11D-1 0.00498 0.00000 -0.05700 0.00000 -0.13684
26 11D+2 0.00000 -0.45351 0.00000 0.31715 0.00000
27 11D-2 0.00000 -0.15914 0.00000 -0.12617 0.00000
28 12D 0 0.00000 0.17593 0.00000 1.14553 0.00000
29 12D+1 -0.07223 0.00000 0.67077 0.00000 0.73685
30 12D-1 0.12157 0.00000 0.91086 0.00000 1.11242
31 12D+2 0.00000 -1.23139 0.00000 -0.52409 0.00000
32 12D-2 0.00000 0.69951 0.00000 1.20469 0.00000
33 13F 0 0.04940 0.00000 -0.03588 0.00000 0.00375
34 13F+1 0.00000 -0.02853 0.00000 0.01360 0.00000
35 13F-1 0.00000 0.01101 0.00000 -0.04558 0.00000
36 13F+2 -0.04423 0.00000 0.01503 0.00000 -0.03268
37 13F-2 -0.00845 0.00000 -0.03007 0.00000 -0.03900
38 13F+3 0.00000 0.01969 0.00000 -0.03831 0.00000
39 13F-3 0.00000 0.02858 0.00000 0.00565 0.00000
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41 14F+1 0.00000 0.69636 0.00000 0.20306 0.00000
42 14F-1 0.00000 -0.20667 0.00000 -0.08298 0.00000
43 14F+2 -0.19464 0.00000 -0.42499 0.00000 1.90531
44 14F-2 -0.02151 0.00000 -0.14780 0.00000 0.10667
45 14F+3 0.00000 0.02280 0.00000 1.30497 0.00000
46 14F-3 0.00000 -0.29046 0.00000 0.54687 0.00000
47 15G 0 0.00000 -0.04456 0.00000 -0.08520 0.00000
48 15G+1 0.00033 0.00000 0.14380 0.00000 0.20364
49 15G-1 0.12484 0.00000 0.12423 0.00000 -0.02993
50 15G+2 0.00000 0.02659 0.00000 0.21606 0.00000
51 15G-2 0.00000 0.01965 0.00000 0.01537 0.00000
52 15G+3 0.02609 0.00000 0.01474 0.00000 -0.02706
53 15G-3 -0.13264 0.00000 -0.07365 0.00000 0.11725
54 15G+4 0.00000 -0.05881 0.00000 -0.06197 0.00000
55 15G-4 0.00000 -0.01409 0.00000 0.04263 0.00000
56 2 S 1S 0.00000 0.03288 0.00000 0.00038 0.00000
57 2S 0.00000 -0.01064 0.00000 0.00547 0.00000
58 3S 0.00000 0.33832 0.00000 0.01968 0.00000
59 4S 0.00000 1.70159 0.00000 0.70413 0.00000
60 5S 0.00000 -2.15319 0.00000 -1.91058 0.00000
61 6S 0.00000 -2.68102 0.00000 -1.14564 0.00000
62 7PX 0.00000 -0.01117 0.00000 0.03979 0.00000
63 7PY 0.00000 -0.07059 0.00000 0.00850 0.00000
64 7PZ 0.00085 0.00000 -0.01555 0.00000 -0.01115
65 8PX 0.00000 0.02031 0.00000 0.05490 0.00000
66 8PY 0.00000 -0.07871 0.00000 0.01028 0.00000
67 8PZ -0.00107 0.00000 -0.00321 0.00000 0.00112
68 9PX 0.00000 0.21484 0.00000 -0.27534 0.00000
69 9PY 0.00000 0.70723 0.00000 -0.02975 0.00000
70 9PZ -0.01151 0.00000 0.04910 0.00000 -0.00668
71 10PX 0.00000 -2.04198 0.00000 -1.00670 0.00000
72 10PY 0.00000 -1.90947 0.00000 -0.15859 0.00000
73 10PZ 0.05611 0.00000 0.18608 0.00000 0.35443
74 11PX 0.00000 -0.43652 0.00000 -0.03891 0.00000
75 11PY 0.00000 -0.58430 0.00000 -0.15391 0.00000
76 11PZ 0.04490 0.00000 -0.08535 0.00000 0.00571
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78 12D+1 0.02417 0.00000 0.06758 0.00000 0.18656
79 12D-1 0.10514 0.00000 -0.28878 0.00000 0.16553
80 12D+2 0.00000 0.09162 0.00000 0.12616 0.00000
81 12D-2 0.00000 -0.73572 0.00000 0.39892 0.00000
82 13D 0 0.00000 -0.18328 0.00000 0.56009 0.00000
83 13D+1 0.02230 0.00000 0.14412 0.00000 -0.06020
84 13D-1 -0.00831 0.00000 0.41224 0.00000 0.24967
85 13D+2 0.00000 -0.74122 0.00000 -0.37943 0.00000
86 13D-2 0.00000 0.19463 0.00000 0.46268 0.00000
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89 14D-1 0.02371 0.00000 -0.28390 0.00000 -0.12466
90 14D+2 0.00000 0.37446 0.00000 0.16971 0.00000
91 14D-2 0.00000 -0.32987 0.00000 -0.17461 0.00000
92 15F 0 -0.01139 0.00000 -0.23765 0.00000 -0.18818
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96 15F-2 0.07007 0.00000 -0.24165 0.00000 -0.03947
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98 15F-3 0.00000 -0.31652 0.00000 0.49390 0.00000
99 16F 0 0.04096 0.00000 0.17525 0.00000 0.04090
100 16F+1 0.00000 0.00998 0.00000 0.05413 0.00000
101 16F-1 0.00000 0.10496 0.00000 0.14400 0.00000
102 16F+2 -0.00885 0.00000 0.08416 0.00000 0.12589
103 16F-2 0.00411 0.00000 0.05723 0.00000 0.25925
104 16F+3 0.00000 0.15331 0.00000 0.06386 0.00000
105 16F-3 0.00000 0.07280 0.00000 -0.10579 0.00000
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108 17G-1 -0.05621 0.00000 0.37073 0.00000 -0.24726
109 17G+2 0.00000 -0.13675 0.00000 -0.11569 0.00000
110 17G-2 0.00000 0.12322 0.00000 0.15801 0.00000
111 17G+3 0.06383 0.00000 -0.23266 0.00000 -0.07639
112 17G-3 0.05364 0.00000 -0.33380 0.00000 0.24531
113 17G+4 0.00000 -0.05266 0.00000 0.05076 0.00000
114 17G-4 0.00000 -0.03549 0.00000 -0.03123 0.00000
115 3 H 1S 0.00000 -0.00679 0.00000 -0.00412 0.00000
116 2S 0.00000 -0.30351 0.00000 -0.09828 0.00000
117 3S 0.00000 3.02065 0.00000 1.83031 0.00000
118 4S 0.00000 0.30273 0.00000 0.09376 0.00000
119 5PX 0.00000 0.01709 0.00000 0.01593 0.00000
120 5PY 0.00000 0.01424 0.00000 0.00471 0.00000
121 5PZ -0.00695 0.00000 0.00176 0.00000 -0.00830
122 6PX 0.00000 -0.18287 0.00000 -0.12556 0.00000
123 6PY 0.00000 -0.07690 0.00000 -0.06273 0.00000
124 6PZ 0.08684 0.00000 -0.02021 0.00000 0.06650
125 7PX 0.00000 -1.09578 0.00000 -1.20918 0.00000
126 7PY 0.00000 1.44429 0.00000 -0.21177 0.00000
127 7PZ -0.06757 0.00000 -0.26738 0.00000 -0.29406
128 8D 0 0.00000 0.00088 0.00000 0.01434 0.00000
129 8D+1 0.00646 0.00000 -0.01827 0.00000 -0.01181
130 8D-1 0.01061 0.00000 -0.03144 0.00000 0.03267
131 8D+2 0.00000 0.02956 0.00000 -0.01611 0.00000
132 8D-2 0.00000 0.05831 0.00000 -0.01214 0.00000
133 9D 0 0.00000 -0.12602 0.00000 -0.24251 0.00000
134 9D+1 -0.04297 0.00000 0.22920 0.00000 0.16302
135 9D-1 -0.12414 0.00000 0.30577 0.00000 -0.33507
136 9D+2 0.00000 -0.18692 0.00000 0.39917 0.00000
137 9D-2 0.00000 -0.76892 0.00000 0.13188 0.00000
138 10F 0 0.00394 0.00000 -0.00022 0.00000 -0.02150
139 10F+1 0.00000 0.01939 0.00000 0.00976 0.00000
140 10F-1 0.00000 0.00167 0.00000 0.00830 0.00000
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142 10F-2 0.00022 0.00000 0.01111 0.00000 -0.03034
143 10F+3 0.00000 -0.02683 0.00000 -0.02749 0.00000
144 10F-3 0.00000 0.01978 0.00000 0.00477 0.00000
145 4 H 1S 0.00000 0.01111 0.00000 0.00026 0.00000
146 2S 0.00000 0.19531 0.00000 1.17808 0.00000
147 3S 0.00000 2.78623 0.00000 3.18651 0.00000
148 4S 0.00000 -0.17764 0.00000 0.12404 0.00000
149 5PX 0.00000 -0.03171 0.00000 0.01467 0.00000
150 5PY 0.00000 -0.01016 0.00000 0.08455 0.00000
151 5PZ 0.02296 0.00000 -0.06661 0.00000 0.12337
152 6PX 0.00000 0.38930 0.00000 0.19951 0.00000
153 6PY 0.00000 0.06430 0.00000 -0.96078 0.00000
154 6PZ -0.10164 0.00000 0.62923 0.00000 -1.16664
155 7PX 0.00000 0.34963 0.00000 0.28798 0.00000
156 7PY 0.00000 -0.77999 0.00000 -0.14340 0.00000
157 7PZ 0.84847 0.00000 -0.33667 0.00000 -1.28293
158 8D 0 0.00000 -0.05630 0.00000 -0.02528 0.00000
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160 8D-1 -0.00997 0.00000 0.01838 0.00000 -0.04705
161 8D+2 0.00000 0.03744 0.00000 0.06233 0.00000
162 8D-2 0.00000 0.03148 0.00000 -0.02248 0.00000
163 9D 0 0.00000 0.49219 0.00000 0.18081 0.00000
164 9D+1 1.04217 0.00000 -0.04819 0.00000 -1.37365
165 9D-1 0.02618 0.00000 -0.28901 0.00000 0.71836
166 9D+2 0.00000 -0.35258 0.00000 -0.79126 0.00000
167 9D-2 0.00000 -0.51318 0.00000 -0.24863 0.00000
168 10F 0 -0.02248 0.00000 0.00562 0.00000 0.06017
169 10F+1 0.00000 0.00577 0.00000 0.05014 0.00000
170 10F-1 0.00000 0.00451 0.00000 0.03196 0.00000
171 10F+2 0.00800 0.00000 0.01740 0.00000 -0.06114
172 10F-2 -0.02382 0.00000 -0.00429 0.00000 0.04296
173 10F+3 0.00000 -0.00734 0.00000 -0.04239 0.00000
174 10F-3 0.00000 -0.01394 0.00000 0.00102 0.00000
175 5 H 1S 0.00038 0.00437 0.00345 0.00823 0.00529
176 2S -0.04200 -0.47304 -0.77847 -0.42254 -0.74637
177 3S -0.04894 -0.82772 -2.22934 -1.99195 -2.90336
178 4S 0.03155 0.02234 -0.12156 -0.08499 -0.16644
179 5PX 0.01706 0.02337 -0.08975 0.04629 0.05910
180 5PY -0.00333 -0.05228 -0.05475 -0.03830 -0.05755
181 5PZ -0.00656 -0.00302 0.06209 -0.00704 -0.01582
182 6PX -0.05536 -0.18303 0.95978 -0.35443 -0.45796
183 6PY 0.04716 0.52885 0.62789 0.41094 0.67013
184 6PZ 0.03662 0.09206 -0.36400 0.21882 0.37011
185 7PX 0.83236 0.20553 0.70218 -0.77868 0.21218
186 7PY 0.02539 -0.53810 0.36647 0.80970 0.63338
187 7PZ -0.48104 0.52025 -0.24818 0.41387 0.26718
188 8D 0 -0.05870 0.01244 -0.05166 -0.00713 -0.04876
189 8D+1 0.03483 0.02478 -0.03270 -0.07786 -0.03875
190 8D-1 0.00024 -0.02701 -0.02548 0.02247 0.00425
191 8D+2 0.03560 -0.04065 -0.00526 -0.01794 0.00034
192 8D-2 0.00341 -0.00568 0.02346 -0.00577 -0.00539
193 9D 0 0.83905 -0.23067 1.07134 -0.08488 0.41583
194 9D+1 -0.52015 -0.27016 -0.01611 1.06169 0.56676
195 9D-1 0.02174 0.19984 0.07888 -0.58267 -0.44914
196 9D+2 -0.47355 0.44639 -0.08137 0.51353 0.29004
197 9D-2 -0.14967 0.01190 -0.61940 0.03909 -0.01795
198 10F 0 -0.01895 0.00506 -0.06004 0.01622 -0.00424
199 10F+1 -0.00115 -0.00570 -0.02633 -0.02939 -0.04505
200 10F-1 -0.01830 -0.00052 -0.03088 0.02622 0.00860
201 10F+2 0.01643 -0.00209 0.01319 -0.05308 -0.02285
202 10F-2 0.01631 -0.00545 0.03143 -0.00461 0.00880
203 10F+3 -0.01120 0.00784 0.00601 -0.00248 -0.01088
204 10F-3 0.01188 -0.00640 0.00951 -0.02010 -0.02513
205 6 H 1S -0.00038 0.00437 -0.00345 0.00823 -0.00529
206 2S 0.04200 -0.47304 0.77847 -0.42254 0.74637
207 3S 0.04894 -0.82772 2.22934 -1.99195 2.90336
208 4S -0.03155 0.02234 0.12156 -0.08499 0.16644
209 5PX -0.01706 0.02337 0.08975 0.04629 -0.05910
210 5PY 0.00333 -0.05228 0.05475 -0.03830 0.05755
211 5PZ -0.00656 0.00302 0.06209 0.00704 -0.01582
212 6PX 0.05536 -0.18303 -0.95978 -0.35443 0.45796
213 6PY -0.04716 0.52885 -0.62789 0.41094 -0.67013
214 6PZ 0.03662 -0.09206 -0.36400 -0.21882 0.37011
215 7PX -0.83236 0.20553 -0.70218 -0.77868 -0.21218
216 7PY -0.02539 -0.53810 -0.36647 0.80970 -0.63338
217 7PZ -0.48104 -0.52025 -0.24818 -0.41387 0.26718
218 8D 0 0.05870 0.01244 0.05166 -0.00713 0.04876
219 8D+1 0.03483 -0.02478 -0.03270 0.07786 -0.03875
220 8D-1 0.00024 0.02701 -0.02548 -0.02247 0.00425
221 8D+2 -0.03560 -0.04065 0.00526 -0.01794 -0.00034
222 8D-2 -0.00341 -0.00568 -0.02346 -0.00577 0.00539
223 9D 0 -0.83905 -0.23067 -1.07134 -0.08488 -0.41583
224 9D+1 -0.52015 0.27016 -0.01611 -1.06169 0.56676
225 9D-1 0.02174 -0.19984 0.07888 0.58267 -0.44914
226 9D+2 0.47355 0.44639 0.08137 0.51353 -0.29004
227 9D-2 0.14967 0.01190 0.61940 0.03909 0.01795
228 10F 0 -0.01895 -0.00506 -0.06004 -0.01622 -0.00424
229 10F+1 0.00115 -0.00570 0.02633 -0.02939 0.04505
230 10F-1 0.01830 -0.00052 0.03088 0.02622 -0.00860
231 10F+2 0.01643 0.00209 0.01319 0.05308 -0.02285
232 10F-2 0.01631 0.00545 0.03143 0.00461 0.00880
233 10F+3 0.01120 0.00784 -0.00601 -0.00248 0.01088
234 10F-3 -0.01188 -0.00640 -0.00951 -0.02010 0.02513
111 112 113 114 115
V V V V V
Eigenvalues -- 3.35459 3.39997 3.42879 3.47146 3.47985
1 1 C 1S 0.01275 0.01317 0.00000 0.00000 0.01331
2 2S -0.09153 -0.15958 0.00000 0.00000 -0.20082
3 3S -1.76503 -2.96896 0.00000 0.00000 -3.68230
4 4S 6.21730 9.89016 0.00000 0.00000 11.78193
5 5S 0.47758 3.52662 0.00000 0.00000 4.70842
6 6PX 0.00804 -0.01828 0.00000 0.00000 -0.01345
7 6PY 0.08697 -0.00722 0.00000 0.00000 -0.02471
8 6PZ 0.00000 0.00000 0.02863 0.00007 0.00000
9 7PX -0.23862 0.23074 0.00000 0.00000 0.01216
10 7PY 0.03361 0.21457 0.00000 0.00000 0.03551
11 7PZ 0.00000 0.00000 -0.53976 -1.14352 0.00000
12 8PX 0.95110 -0.72332 0.00000 0.00000 -1.91793
13 8PY 3.06170 0.49904 0.00000 0.00000 1.34742
14 8PZ 0.00000 0.00000 1.13438 -0.85807 0.00000
15 9PX -0.06247 0.33769 0.00000 0.00000 -0.52933
16 9PY 0.34306 -0.04805 0.00000 0.00000 -0.23993
17 9PZ 0.00000 0.00000 -0.12001 0.26756 0.00000
18 10D 0 -0.01119 -0.02708 0.00000 0.00000 -0.01904
19 10D+1 0.00000 0.00000 -0.00517 0.00040 0.00000
20 10D-1 0.00000 0.00000 -0.01238 -0.02038 0.00000
21 10D+2 0.01304 -0.05292 0.00000 0.00000 -0.04492
22 10D-2 -0.02229 -0.01307 0.00000 0.00000 -0.01824
23 11D 0 0.11132 0.46904 0.00000 0.00000 0.52810
24 11D+1 0.00000 0.00000 0.07797 0.08126 0.00000
25 11D-1 0.00000 0.00000 0.14592 0.32836 0.00000
26 11D+2 -0.32093 0.82500 0.00000 0.00000 0.86553
27 11D-2 0.05575 0.08957 0.00000 0.00000 0.16451
28 12D 0 0.43001 -0.01020 0.00000 0.00000 0.08000
29 12D+1 0.00000 0.00000 0.25080 0.24608 0.00000
30 12D-1 0.00000 0.00000 0.46657 0.30979 0.00000
31 12D+2 -0.12254 0.63379 0.00000 0.00000 0.76746
32 12D-2 0.76895 -0.11394 0.00000 0.00000 -0.05149
33 13F 0 0.00000 0.00000 0.00354 0.01227 0.00000
34 13F+1 0.03336 0.04287 0.00000 0.00000 0.03262
35 13F-1 0.02453 0.00093 0.00000 0.00000 -0.00335
36 13F+2 0.00000 0.00000 -0.01173 0.00719 0.00000
37 13F-2 0.00000 0.00000 -0.02009 -0.05391 0.00000
38 13F+3 0.00830 0.01169 0.00000 0.00000 0.00705
39 13F-3 0.02260 -0.01836 0.00000 0.00000 -0.01037
40 14F 0 0.00000 0.00000 -0.42446 -0.76245 0.00000
41 14F+1 -0.05521 0.68763 0.00000 0.00000 0.99963
42 14F-1 0.44152 0.61908 0.00000 0.00000 0.78486
43 14F+2 0.00000 0.00000 0.58596 -0.24746 0.00000
44 14F-2 0.00000 0.00000 0.09098 0.35387 0.00000
45 14F+3 -0.35560 -0.67793 0.00000 0.00000 -0.91328
46 14F-3 0.48150 0.55006 0.00000 0.00000 0.59761
47 15G 0 -0.02349 0.02250 0.00000 0.00000 0.03113
48 15G+1 0.00000 0.00000 0.07007 0.00021 0.00000
49 15G-1 0.00000 0.00000 -0.01257 -0.01945 0.00000
50 15G+2 -0.03168 -0.03414 0.00000 0.00000 -0.05793
51 15G-2 0.10804 0.06704 0.00000 0.00000 0.10029
52 15G+3 0.00000 0.00000 0.00084 -0.00597 0.00000
53 15G-3 0.00000 0.00000 0.06109 0.01531 0.00000
54 15G+4 -0.02127 0.04306 0.00000 0.00000 0.03253
55 15G-4 -0.04992 -0.04688 0.00000 0.00000 -0.06710
56 2 S 1S -0.00967 -0.00177 0.00000 0.00000 0.01610
57 2S 0.00428 0.00011 0.00000 0.00000 0.01587
58 3S -0.08942 -0.03044 0.00000 0.00000 0.21514
59 4S 0.01922 -0.82224 0.00000 0.00000 2.68200
60 5S -0.69120 2.76932 0.00000 0.00000 -5.61545
61 6S -0.74531 0.57596 0.00000 0.00000 -5.15330
62 7PX 0.03614 -0.07738 0.00000 0.00000 0.11320
63 7PY 0.01850 0.00721 0.00000 0.00000 -0.00979
64 7PZ 0.00000 0.00000 -0.00866 0.00058 0.00000
65 8PX 0.03815 -0.10643 0.00000 0.00000 0.13746
66 8PY 0.03078 0.01910 0.00000 0.00000 -0.00606
67 8PZ 0.00000 0.00000 -0.00499 -0.00210 0.00000
68 9PX -0.19194 0.35809 0.00000 0.00000 -0.33649
69 9PY -0.07235 0.16873 0.00000 0.00000 0.21303
70 9PZ 0.00000 0.00000 0.04310 0.03821 0.00000
71 10PX -1.09810 3.10255 0.00000 0.00000 -5.61234
72 10PY 0.07743 -1.84516 0.00000 0.00000 -0.66543
73 10PZ 0.00000 0.00000 0.01784 -0.10182 0.00000
74 11PX -0.27337 0.37176 0.00000 0.00000 -0.75836
75 11PY -0.04370 -0.45301 0.00000 0.00000 -0.63907
76 11PZ 0.00000 0.00000 0.00882 -0.11071 0.00000
77 12D 0 -0.07634 0.01158 0.00000 0.00000 1.34928
78 12D+1 0.00000 0.00000 -0.59140 0.27426 0.00000
79 12D-1 0.00000 0.00000 0.10613 -0.41783 0.00000
80 12D+2 -0.39863 1.35481 0.00000 0.00000 -1.12032
81 12D-2 -0.39221 -0.80159 0.00000 0.00000 0.23461
82 13D 0 0.80031 -1.00833 0.00000 0.00000 0.87914
83 13D+1 0.00000 0.00000 1.18634 -0.73501 0.00000
84 13D-1 0.00000 0.00000 -0.04700 0.50724 0.00000
85 13D+2 -0.01992 1.13297 0.00000 0.00000 -1.42110
86 13D-2 0.32494 0.23414 0.00000 0.00000 0.20096
87 14D 0 -0.55392 0.64660 0.00000 0.00000 -0.05798
88 14D+1 0.00000 0.00000 -1.03700 0.66491 0.00000
89 14D-1 0.00000 0.00000 0.07179 -0.47008 0.00000
90 14D+2 -0.18544 -0.20386 0.00000 0.00000 0.39486
91 14D-2 -0.34031 -0.43435 0.00000 0.00000 -0.00415
92 15F 0 0.00000 0.00000 -0.13702 0.16239 0.00000
93 15F+1 0.10670 -0.52539 0.00000 0.00000 0.87973
94 15F-1 0.26827 0.23390 0.00000 0.00000 0.18963
95 15F+2 0.00000 0.00000 0.05951 0.01505 0.00000
96 15F-2 0.00000 0.00000 0.23046 0.26873 0.00000
97 15F+3 -0.04674 0.43617 0.00000 0.00000 -0.83914
98 15F-3 0.03227 -0.16064 0.00000 0.00000 0.26534
99 16F 0 0.00000 0.00000 0.29952 -0.07665 0.00000
100 16F+1 0.08923 0.45239 0.00000 0.00000 -0.45567
101 16F-1 -0.42710 0.13626 0.00000 0.00000 -0.03994
102 16F+2 0.00000 0.00000 -0.23928 0.21289 0.00000
103 16F-2 0.00000 0.00000 -0.45661 -0.48201 0.00000
104 16F+3 0.09373 0.12256 0.00000 0.00000 0.13172
105 16F-3 -0.18609 0.04666 0.00000 0.00000 0.22504
106 17G 0 0.11800 -0.16517 0.00000 0.00000 0.10550
107 17G+1 0.00000 0.00000 0.38785 0.01357 0.00000
108 17G-1 0.00000 0.00000 -0.05724 0.13814 0.00000
109 17G+2 0.30312 -0.06390 0.00000 0.00000 -0.18597
110 17G-2 0.25280 0.39640 0.00000 0.00000 0.05861
111 17G+3 0.00000 0.00000 0.12767 0.15359 0.00000
112 17G-3 0.00000 0.00000 0.02416 0.08562 0.00000
113 17G+4 0.07748 -0.08448 0.00000 0.00000 -0.41783
114 17G-4 0.00694 0.01358 0.00000 0.00000 0.13432
115 3 H 1S -0.01176 -0.00021 0.00000 0.00000 0.00450
116 2S -0.27935 0.14242 0.00000 0.00000 -0.12824
117 3S 1.98262 -4.93975 0.00000 0.00000 8.32163
118 4S 0.26793 -0.47870 0.00000 0.00000 0.57847
119 5PX 0.00936 -0.05038 0.00000 0.00000 0.09195
120 5PY 0.02187 -0.00826 0.00000 0.00000 -0.01438
121 5PZ 0.00000 0.00000 -0.00810 -0.00703 0.00000
122 6PX -0.09044 0.46176 0.00000 0.00000 -0.93510
123 6PY -0.15622 0.08080 0.00000 0.00000 0.13976
124 6PZ 0.00000 0.00000 0.03243 0.07807 0.00000
125 7PX -0.99141 2.47507 0.00000 0.00000 -3.73856
126 7PY 0.75609 -0.14361 0.00000 0.00000 0.75812
127 7PZ 0.00000 0.00000 0.07399 -0.06955 0.00000
128 8D 0 0.02822 -0.01489 0.00000 0.00000 0.00229
129 8D+1 0.00000 0.00000 0.01513 -0.01594 0.00000
130 8D-1 0.00000 0.00000 -0.00153 0.00463 0.00000
131 8D+2 0.00769 0.03375 0.00000 0.00000 -0.04964
132 8D-2 0.02889 0.00503 0.00000 0.00000 0.01389
133 9D 0 -0.36656 0.41282 0.00000 0.00000 -0.43788
134 9D+1 0.00000 0.00000 -0.01231 0.01828 0.00000
135 9D-1 0.00000 0.00000 -0.09099 -0.10737 0.00000
136 9D+2 0.04402 -0.68043 0.00000 0.00000 1.03020
137 9D-2 -0.37041 0.02369 0.00000 0.00000 -0.40577
138 10F 0 0.00000 0.00000 0.03311 -0.02517 0.00000
139 10F+1 -0.00666 -0.03962 0.00000 0.00000 0.06328
140 10F-1 0.02419 0.02108 0.00000 0.00000 -0.01496
141 10F+2 0.00000 0.00000 -0.01584 0.03473 0.00000
142 10F-2 0.00000 0.00000 0.02806 0.00862 0.00000
143 10F+3 -0.03389 0.01541 0.00000 0.00000 -0.01904
144 10F-3 0.00745 -0.00711 0.00000 0.00000 0.03248
145 4 H 1S -0.00226 0.01191 0.00000 0.00000 0.01941
146 2S -0.22223 -1.34214 0.00000 0.00000 -1.49366
147 3S -0.94861 -3.06286 0.00000 0.00000 -5.07093
148 4S -0.20713 0.08979 0.00000 0.00000 -0.56207
149 5PX 0.03242 0.04074 0.00000 0.00000 0.04811
150 5PY 0.03688 -0.05177 0.00000 0.00000 -0.05958
151 5PZ 0.00000 0.00000 0.03925 -0.00065 0.00000
152 6PX -0.40030 -0.80670 0.00000 0.00000 -0.97275
153 6PY -0.29221 0.59346 0.00000 0.00000 0.70172
154 6PZ 0.00000 0.00000 -0.40303 -0.01212 0.00000
155 7PX -0.56784 -0.58193 0.00000 0.00000 -1.40142
156 7PY 0.12839 0.48465 0.00000 0.00000 0.81655
157 7PZ 0.00000 0.00000 -0.46201 -0.07639 0.00000
158 8D 0 0.01850 0.05181 0.00000 0.00000 0.04930
159 8D+1 0.00000 0.00000 0.01485 -0.00227 0.00000
160 8D-1 0.00000 0.00000 -0.00021 0.03343 0.00000
161 8D+2 0.02331 -0.04734 0.00000 0.00000 -0.04932
162 8D-2 0.02192 0.00364 0.00000 0.00000 -0.00562
163 9D 0 -0.08550 -0.25855 0.00000 0.00000 -0.13734
164 9D+1 0.00000 0.00000 -0.49326 -0.06865 0.00000
165 9D-1 0.00000 0.00000 0.12688 -0.32728 0.00000
166 9D+2 -0.42753 0.23137 0.00000 0.00000 0.14247
167 9D-2 -0.20224 0.35940 0.00000 0.00000 0.54541
168 10F 0 0.00000 0.00000 0.02161 0.00451 0.00000
169 10F+1 0.01092 0.01857 0.00000 0.00000 0.03215
170 10F-1 -0.01043 -0.00562 0.00000 0.00000 0.00118
171 10F+2 0.00000 0.00000 -0.02316 -0.00018 0.00000
172 10F-2 0.00000 0.00000 0.02556 0.03928 0.00000
173 10F+3 -0.01942 0.01395 0.00000 0.00000 0.00632
174 10F-3 -0.00144 0.02413 0.00000 0.00000 0.03175
175 5 H 1S -0.01308 0.01183 -0.00135 0.00511 0.01848
176 2S -0.72158 -0.85420 -0.51275 -0.63754 -1.24922
177 3S -2.29207 -2.90161 -0.01914 1.76331 -2.90288
178 4S 0.11839 -0.36871 0.25626 0.00710 -0.10932
179 5PX -0.03441 -0.03006 0.02627 0.03309 -0.03131
180 5PY 0.02236 -0.02986 -0.00667 0.05583 -0.02370
181 5PZ -0.05829 -0.03698 -0.01645 -0.01839 -0.03450
182 6PX 0.40914 0.43600 -0.19578 -0.26792 0.48511
183 6PY -0.11976 0.35474 0.14819 -0.44491 0.33617
184 6PZ 0.70144 0.58120 0.27224 0.27792 0.68597
185 7PX 0.38252 0.37912 -0.30626 -0.67856 0.61357
186 7PY -0.43967 0.48689 -0.20301 -0.71100 0.30921
187 7PZ 0.66922 0.82217 -0.35300 -1.12504 0.60817
188 8D 0 0.00328 -0.02229 -0.02291 -0.03092 -0.03671
189 8D+1 -0.01647 -0.03055 -0.02540 -0.03096 -0.03593
190 8D-1 -0.05445 0.00267 -0.01488 -0.03495 -0.02020
191 8D+2 0.01971 0.00747 -0.00073 -0.00790 0.00277
192 8D-2 0.00010 0.00283 -0.02518 -0.05095 0.00515
193 9D 0 -0.30802 0.01937 0.13878 0.23186 0.14111
194 9D+1 -0.11141 -0.02512 0.35874 0.45335 -0.04120
195 9D-1 0.52949 -0.25493 0.05182 0.54244 -0.00547
196 9D+2 -0.31803 -0.11573 0.10584 0.07627 -0.10938
197 9D-2 -0.04751 -0.19661 0.28042 0.68528 -0.20200
198 10F 0 0.01512 -0.00686 0.00689 0.01812 -0.00776
199 10F+1 0.02087 0.03058 -0.02050 -0.02314 0.03508
200 10F-1 0.00256 0.01118 -0.00061 -0.02620 0.01487
201 10F+2 0.02146 -0.00155 -0.00570 0.00251 0.00724
202 10F-2 -0.00212 0.01079 -0.00089 -0.01830 0.00084
203 10F+3 0.01429 -0.01467 -0.00524 0.00065 -0.01852
204 10F-3 -0.00238 0.01049 -0.00573 0.00573 0.01420
205 6 H 1S -0.01308 0.01183 0.00135 -0.00511 0.01848
206 2S -0.72158 -0.85420 0.51275 0.63754 -1.24922
207 3S -2.29207 -2.90161 0.01914 -1.76331 -2.90288
208 4S 0.11839 -0.36871 -0.25626 -0.00710 -0.10932
209 5PX -0.03441 -0.03006 -0.02627 -0.03309 -0.03131
210 5PY 0.02236 -0.02986 0.00667 -0.05583 -0.02370
211 5PZ 0.05829 0.03698 -0.01645 -0.01839 0.03450
212 6PX 0.40914 0.43600 0.19578 0.26792 0.48511
213 6PY -0.11976 0.35474 -0.14819 0.44491 0.33617
214 6PZ -0.70144 -0.58120 0.27224 0.27792 -0.68597
215 7PX 0.38252 0.37912 0.30626 0.67856 0.61357
216 7PY -0.43967 0.48689 0.20301 0.71100 0.30921
217 7PZ -0.66922 -0.82217 -0.35300 -1.12504 -0.60817
218 8D 0 0.00328 -0.02229 0.02291 0.03092 -0.03671
219 8D+1 0.01647 0.03055 -0.02540 -0.03096 0.03593
220 8D-1 0.05445 -0.00267 -0.01488 -0.03495 0.02020
221 8D+2 0.01971 0.00747 0.00073 0.00790 0.00277
222 8D-2 0.00010 0.00283 0.02518 0.05095 0.00515
223 9D 0 -0.30802 0.01937 -0.13878 -0.23186 0.14111
224 9D+1 0.11141 0.02512 0.35874 0.45335 0.04120
225 9D-1 -0.52949 0.25493 0.05182 0.54244 0.00547
226 9D+2 -0.31803 -0.11573 -0.10584 -0.07627 -0.10938
227 9D-2 -0.04751 -0.19661 -0.28042 -0.68528 -0.20200
228 10F 0 -0.01512 0.00686 0.00689 0.01812 0.00776
229 10F+1 0.02087 0.03058 0.02050 0.02314 0.03508
230 10F-1 0.00256 0.01118 0.00061 0.02620 0.01487
231 10F+2 -0.02146 0.00155 -0.00570 0.00251 -0.00724
232 10F-2 0.00212 -0.01079 -0.00089 -0.01830 -0.00084
233 10F+3 0.01429 -0.01467 0.00524 -0.00065 -0.01852
234 10F-3 -0.00238 0.01049 0.00573 -0.00573 0.01420
116 117 118 119 120
V V V V V
Eigenvalues -- 3.50237 3.50417 3.53222 3.58941 3.62814
1 1 C 1S -0.00033 0.00000 -0.00678 0.00494 0.00000
2 2S 0.05895 0.00000 0.01533 -0.12876 0.00000
3 3S 1.56912 0.00000 -0.05419 -3.45878 0.00000
4 4S -6.06796 0.00000 0.46923 13.89621 0.00000
5 5S -1.51590 0.00000 -0.19752 4.52136 0.00000
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7 6PY -0.01421 0.00000 -0.00517 0.05193 0.00000
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9 7PX 0.86062 0.00000 -1.20415 0.64114 0.00000
10 7PY -0.00876 0.00000 -0.16376 0.21729 0.00000
11 7PZ 0.00000 -0.67944 0.00000 0.00000 0.17910
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13 8PY -1.71782 0.00000 0.68784 4.25889 0.00000
14 8PZ 0.00000 0.22890 0.00000 0.00000 2.63116
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16 9PY -0.32115 0.00000 0.18866 0.32568 0.00000
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20 10D-1 0.00000 0.02010 0.00000 0.00000 -0.02550
21 10D+2 0.02167 0.00000 0.00903 -0.02727 0.00000
22 10D-2 0.00977 0.00000 -0.02444 0.02511 0.00000
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25 11D-1 0.00000 0.07244 0.00000 0.00000 0.41411
26 11D+2 -0.36633 0.00000 -0.04780 0.41184 0.00000
27 11D-2 -0.38744 0.00000 0.50571 -0.25042 0.00000
28 12D 0 -0.75637 0.00000 0.65388 0.41937 0.00000
29 12D+1 0.00000 0.34017 0.00000 0.00000 0.56915
30 12D-1 0.00000 -0.53394 0.00000 0.00000 0.59678
31 12D+2 -0.14065 0.00000 -0.29369 0.49582 0.00000
32 12D-2 0.12736 0.00000 0.17072 -0.03434 0.00000
33 13F 0 0.00000 -0.03043 0.00000 0.00000 0.00136
34 13F+1 -0.01067 0.00000 -0.00148 0.03608 0.00000
35 13F-1 0.03350 0.00000 -0.04035 0.03366 0.00000
36 13F+2 0.00000 -0.02510 0.00000 0.00000 0.01398
37 13F-2 0.00000 -0.04119 0.00000 0.00000 0.02365
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39 13F-3 -0.01656 0.00000 0.03913 -0.02194 0.00000
40 14F 0 0.00000 0.46416 0.00000 0.00000 0.43767
41 14F+1 -0.68380 0.00000 -0.01461 1.29212 0.00000
42 14F-1 -0.43569 0.00000 0.36365 0.39147 0.00000
43 14F+2 0.00000 0.19873 0.00000 0.00000 -0.29583
44 14F-2 0.00000 0.07119 0.00000 0.00000 -0.09078
45 14F+3 0.03484 0.00000 -0.37440 0.41498 0.00000
46 14F-3 -0.25025 0.00000 -0.32273 1.37483 0.00000
47 15G 0 0.03195 0.00000 -0.03722 -0.04016 0.00000
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121 122 123 124 125
V V V V V
Eigenvalues -- 3.69174 3.71191 3.73687 3.76485 3.80294
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224 9D+1 0.12899 0.21128 -0.89056 0.13418 0.13739
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226 9D+2 -0.20959 -0.08718 0.14906 0.05370 0.41888
227 9D-2 0.43104 0.02147 0.20668 -0.02946 -0.23468
228 10F 0 -0.01259 0.00347 0.03423 -0.01998 0.00517
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232 10F-2 0.00234 0.01432 0.04846 -0.00080 -0.01834
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234 10F-3 0.01284 0.00191 -0.01157 -0.00864 0.01644
126 127 128 129 130
V V V V V
Eigenvalues -- 3.84565 3.86440 3.87469 3.94552 3.99194
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32 12D-2 0.00000 -0.22276 0.00000 0.12131 0.00000
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53 15G-3 -0.01185 0.00000 0.09639 0.00000 0.07181
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55 15G-4 0.00000 -0.02295 0.00000 0.04336 0.00000
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201 10F+2 0.02466 0.00983 -0.00224 -0.04313 -0.01686
202 10F-2 0.02097 0.00758 -0.01856 0.01217 0.01471
203 10F+3 0.01955 0.00416 -0.01050 0.02875 -0.05065
204 10F-3 0.00225 -0.00603 -0.03963 0.01611 -0.00657
205 6 H 1S 0.00199 -0.01273 -0.00322 -0.00200 0.00681
206 2S 0.69834 0.29786 0.33426 0.11847 -0.12753
207 3S 2.38197 -2.34091 -2.31608 -1.27195 -0.72581
208 4S 0.14936 -0.25466 -0.23267 -0.16558 -0.05653
209 5PX 0.10065 -0.01730 -0.05860 0.00764 -0.01287
210 5PY 0.00823 0.02026 -0.02233 -0.02321 0.09526
211 5PZ -0.00486 0.03383 -0.01299 -0.00080 0.07022
212 6PX -1.15788 0.15052 0.65946 -0.06840 0.10875
213 6PY -0.11877 -0.15364 0.29976 0.22810 -1.03318
214 6PZ 0.14706 -0.34030 0.19675 0.00499 -0.73807
215 7PX -1.02653 0.61076 0.71156 0.33146 0.65095
216 7PY 0.01361 0.48340 0.98559 0.27651 -0.39535
217 7PZ 0.36117 -0.76567 -0.70567 -0.21024 -0.58282
218 8D 0 0.00966 0.01860 0.00451 -0.00709 0.00399
219 8D+1 -0.00505 -0.01359 -0.01036 -0.00436 -0.02659
220 8D-1 -0.03331 -0.01056 -0.01270 0.00179 0.01852
221 8D+2 -0.01347 0.00315 -0.01568 0.01890 0.00960
222 8D-2 -0.01625 0.01020 0.02539 0.00930 -0.01011
223 9D 0 -0.22942 -0.26297 0.27505 0.06220 -0.51899
224 9D+1 -0.51174 0.27533 0.39353 -0.04603 0.51479
225 9D-1 0.30506 0.16067 0.35859 0.13937 -0.47990
226 9D+2 0.46167 -0.06839 0.18329 -0.10539 -0.27353
227 9D-2 0.43599 -0.16068 -0.54755 -0.14294 0.27651
228 10F 0 -0.03869 -0.00151 0.03041 0.00893 -0.04853
229 10F+1 -0.01943 0.00039 0.01731 0.00405 0.03527
230 10F-1 0.01877 0.00947 0.02586 -0.00122 -0.02360
231 10F+2 0.02466 -0.00983 -0.00224 0.04313 -0.01686
232 10F-2 0.02097 -0.00758 -0.01856 -0.01217 0.01471
233 10F+3 -0.01955 0.00416 0.01050 0.02875 0.05065
234 10F-3 -0.00225 -0.00603 0.03963 0.01611 0.00657
131 132 133 134 135
V V V V V
Eigenvalues -- 4.00713 4.04191 4.15086 4.16364 4.17553
1 1 C 1S -0.08088 -0.00057 0.00134 0.00000 -0.00226
2 2S 0.36092 -0.03092 0.00070 0.00000 0.01826
3 3S 0.39983 -1.37264 0.08151 0.00000 0.44001
4 4S 13.57926 5.25805 -0.16678 0.00000 -1.59291
5 5S 5.88041 2.34710 0.20838 0.00000 -0.45864
6 6PX 0.04262 0.03376 0.11913 0.00000 0.10414
7 6PY -0.02463 0.01329 0.01064 0.00000 0.01152
8 6PZ 0.00000 0.00000 0.00000 -0.12810 0.00000
9 7PX 0.15274 0.11559 0.66342 0.00000 0.59680
10 7PY 0.72988 0.48870 -0.03875 0.00000 -0.10886
11 7PZ 0.00000 0.00000 0.00000 -0.58195 0.00000
12 8PX 1.36571 1.05331 3.78471 0.00000 2.63210
13 8PY 1.85419 -3.41435 1.26891 0.00000 1.48677
14 8PZ 0.00000 0.00000 0.00000 -4.03417 0.00000
15 9PX 0.35705 0.34163 0.76882 0.00000 0.21215
16 9PY -0.09515 -0.65098 0.16991 0.00000 0.19758
17 9PZ 0.00000 0.00000 0.00000 -0.77998 0.00000
18 10D 0 -0.02835 -0.02370 -0.06715 0.00000 -0.02089
19 10D+1 0.00000 0.00000 0.00000 0.06949 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.04788 0.00000
21 10D+2 -0.00262 -0.02693 0.03844 0.00000 0.01991
22 10D-2 -0.00686 0.03232 -0.04013 0.00000 0.03158
23 11D 0 0.80461 1.04426 2.84587 0.00000 -0.36217
24 11D+1 0.00000 0.00000 0.00000 -3.47783 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.85071 0.00000
26 11D+2 0.37227 1.08014 -1.85944 0.00000 -0.23550
27 11D-2 0.44344 0.19268 0.35182 0.00000 1.38705
28 12D 0 0.31116 0.54628 2.61971 0.00000 -1.26519
29 12D+1 0.00000 0.00000 0.00000 -3.27247 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.51259 0.00000
31 12D+2 0.18441 -0.32829 -1.20966 0.00000 0.52016
32 12D-2 0.38159 0.61342 -0.72323 0.00000 2.78172
33 13F 0 0.00000 0.00000 0.00000 -0.00628 0.00000
34 13F+1 0.06977 -0.01404 0.00341 0.00000 -0.00388
35 13F-1 0.03009 0.00913 0.00644 0.00000 0.02271
36 13F+2 0.00000 0.00000 0.00000 -0.00100 0.00000
37 13F-2 0.00000 0.00000 0.00000 -0.00242 0.00000
38 13F+3 -0.01158 -0.02624 0.00365 0.00000 -0.01044
39 13F-3 0.02003 -0.00896 -0.01254 0.00000 -0.02220
40 14F 0 0.00000 0.00000 0.00000 -0.22263 0.00000
41 14F+1 0.29227 1.65133 -0.18225 0.00000 -0.26170
42 14F-1 0.38055 -0.38842 1.35681 0.00000 0.15336
43 14F+2 0.00000 0.00000 0.00000 -0.24533 0.00000
44 14F-2 0.00000 0.00000 0.00000 -1.95526 0.00000
45 14F+3 -0.05657 0.42612 0.75714 0.00000 0.09638
46 14F-3 -0.02937 -0.08639 -0.76538 0.00000 -0.07776
47 15G 0 0.01507 0.03803 -0.03427 0.00000 -0.10892
48 15G+1 0.00000 0.00000 0.00000 -0.04739 0.00000
49 15G-1 0.00000 0.00000 0.00000 -0.07027 0.00000
50 15G+2 0.05091 0.08992 0.02921 0.00000 0.03072
51 15G-2 0.10040 0.07421 0.02856 0.00000 0.03783
52 15G+3 0.00000 0.00000 0.00000 0.02244 0.00000
53 15G-3 0.00000 0.00000 0.00000 -0.06257 0.00000
54 15G+4 0.08693 0.01636 -0.06812 0.00000 -0.05175
55 15G-4 0.01972 0.06422 0.03942 0.00000 0.05100
56 2 S 1S 0.00103 0.03331 -0.00294 0.00000 0.00421
57 2S 0.00731 -0.04022 -0.00478 0.00000 -0.00042
58 3S 0.02308 0.34777 -0.04514 0.00000 0.05064
59 4S 0.58666 1.65109 -0.83156 0.00000 0.30056
60 5S -1.37599 -1.44903 2.20877 0.00000 -0.51596
61 6S -1.63433 -0.79134 0.98270 0.00000 -0.15112
62 7PX 0.04809 -0.02555 -0.06369 0.00000 0.01073
63 7PY -0.02320 -0.04867 0.02379 0.00000 0.02261
64 7PZ 0.00000 0.00000 0.00000 0.00549 0.00000
65 8PX -0.01287 -0.01573 0.04683 0.00000 -0.00975
66 8PY 0.05851 -0.00933 0.00827 0.00000 -0.02325
67 8PZ 0.00000 0.00000 0.00000 -0.03910 0.00000
68 9PX -0.35157 0.14761 0.38312 0.00000 -0.01989
69 9PY 0.24493 0.50844 -0.25554 0.00000 -0.36475
70 9PZ 0.00000 0.00000 0.00000 -0.05072 0.00000
71 10PX -0.37629 1.15523 1.09589 0.00000 -0.15870
72 10PY -0.94148 -2.23129 0.68062 0.00000 1.56110
73 10PZ 0.00000 0.00000 0.00000 0.32205 0.00000
74 11PX -0.00716 0.20355 0.03247 0.00000 -0.06495
75 11PY -0.46127 -0.16064 0.07830 0.00000 0.17436
76 11PZ 0.00000 0.00000 0.00000 0.14809 0.00000
77 12D 0 0.26082 -0.07375 -0.32468 0.00000 0.26536
78 12D+1 0.00000 0.00000 0.00000 0.15307 0.00000
79 12D-1 0.00000 0.00000 0.00000 0.30176 0.00000
80 12D+2 0.53635 0.76077 0.04543 0.00000 -0.95400
81 12D-2 0.08375 0.32993 -0.04973 0.00000 1.14698
82 13D 0 0.30078 0.50733 -0.25749 0.00000 0.18469
83 13D+1 0.00000 0.00000 0.00000 -0.22689 0.00000
84 13D-1 0.00000 0.00000 0.00000 0.03898 0.00000
85 13D+2 0.19167 0.80700 0.33996 0.00000 -0.41971
86 13D-2 0.40206 0.60815 0.08873 0.00000 1.39965
87 14D 0 -0.07197 -0.40562 -0.01989 0.00000 -0.13561
88 14D+1 0.00000 0.00000 0.00000 0.13627 0.00000
89 14D-1 0.00000 0.00000 0.00000 -0.02122 0.00000
90 14D+2 -0.33370 -0.37389 0.13032 0.00000 0.31138
91 14D-2 -0.17168 -0.38160 -0.10237 0.00000 -0.91550
92 15F 0 0.00000 0.00000 0.00000 -0.08876 0.00000
93 15F+1 -0.02610 0.04904 0.03740 0.00000 0.06809
94 15F-1 0.33290 -0.16868 -0.11115 0.00000 -0.05610
95 15F+2 0.00000 0.00000 0.00000 -0.11614 0.00000
96 15F-2 0.00000 0.00000 0.00000 0.03695 0.00000
97 15F+3 0.25009 -0.28271 -0.10981 0.00000 -1.19731
98 15F-3 0.60383 0.63806 -0.04264 0.00000 0.09142
99 16F 0 0.00000 0.00000 0.00000 0.08524 0.00000
100 16F+1 0.07349 -0.16206 -0.20785 0.00000 -0.01038
101 16F-1 -0.20933 0.09336 0.09048 0.00000 -0.04307
102 16F+2 0.00000 0.00000 0.00000 0.02955 0.00000
103 16F-2 0.00000 0.00000 0.00000 -0.13091 0.00000
104 16F+3 -0.24118 -0.02123 0.31703 0.00000 0.47259
105 16F-3 -0.11216 -0.27474 0.08763 0.00000 0.31275
106 17G 0 -0.12590 0.19571 -0.16116 0.00000 -0.22078
107 17G+1 0.00000 0.00000 0.00000 0.11271 0.00000
108 17G-1 0.00000 0.00000 0.00000 0.05511 0.00000
109 17G+2 -0.43822 0.46745 -0.04271 0.00000 -0.01733
110 17G-2 0.06939 -0.25676 -0.10390 0.00000 -0.39635
111 17G+3 0.00000 0.00000 0.00000 0.16706 0.00000
112 17G-3 0.00000 0.00000 0.00000 0.06402 0.00000
113 17G+4 -0.11205 -0.05251 0.11826 0.00000 0.11403
114 17G-4 0.12812 -0.07982 0.02202 0.00000 -0.12736
115 3 H 1S 0.01999 -0.00789 -0.01891 0.00000 -0.01177
116 2S -0.28373 0.56752 0.36629 0.00000 0.45898
117 3S 0.92004 -1.68538 -2.27338 0.00000 1.57668
118 4S -0.03605 -0.20505 -0.16448 0.00000 0.11716
119 5PX 0.02415 0.00469 -0.04056 0.00000 0.02034
120 5PY 0.00502 -0.00018 0.00417 0.00000 0.01115
121 5PZ 0.00000 0.00000 0.00000 0.00066 0.00000
122 6PX -0.18639 -0.04423 0.33997 0.00000 -0.21642
123 6PY -0.11205 -0.04280 -0.08855 0.00000 -0.26626
124 6PZ 0.00000 0.00000 0.00000 0.02817 0.00000
125 7PX -0.69160 0.85847 1.22843 0.00000 -0.52367
126 7PY -0.30998 -0.52270 -0.43439 0.00000 -0.40106
127 7PZ 0.00000 0.00000 0.00000 0.03835 0.00000
128 8D 0 0.01349 -0.01507 -0.02005 0.00000 -0.01667
129 8D+1 0.00000 0.00000 0.00000 0.00469 0.00000
130 8D-1 0.00000 0.00000 0.00000 -0.00128 0.00000
131 8D+2 -0.04652 0.03403 0.03798 0.00000 0.01878
132 8D-2 0.00178 -0.00731 -0.03172 0.00000 -0.06239
133 9D 0 -0.15182 0.15444 0.31688 0.00000 0.11219
134 9D+1 0.00000 0.00000 0.00000 -0.05654 0.00000
135 9D-1 0.00000 0.00000 0.00000 0.03918 0.00000
136 9D+2 0.48349 -0.25573 -0.42603 0.00000 0.08657
137 9D-2 0.14020 0.26407 0.41919 0.00000 0.63098
138 10F 0 0.00000 0.00000 0.00000 0.01525 0.00000
139 10F+1 0.00685 -0.00134 0.00137 0.00000 0.01104
140 10F-1 0.00832 -0.00739 -0.01557 0.00000 -0.03653
141 10F+2 0.00000 0.00000 0.00000 0.01733 0.00000
142 10F-2 0.00000 0.00000 0.00000 -0.00195 0.00000
143 10F+3 0.01927 -0.02605 0.00818 0.00000 -0.02131
144 10F-3 -0.03230 -0.02706 0.00567 0.00000 0.01774
145 4 H 1S -0.04751 0.00553 -0.00976 0.00000 -0.02444
146 2S 0.28974 -0.44221 1.93421 0.00000 0.22564
147 3S -4.05894 0.29711 5.30323 0.00000 3.30772
148 4S -0.29122 0.05857 0.17371 0.00000 0.27252
149 5PX 0.06020 0.00385 -0.14602 0.00000 -0.04645
150 5PY -0.02698 -0.02592 0.06541 0.00000 -0.02382
151 5PZ 0.00000 0.00000 0.00000 0.11377 0.00000
152 6PX -0.65049 -0.18264 1.71824 0.00000 0.63955
153 6PY 0.29722 0.40926 -0.76648 0.00000 0.21936
154 6PZ 0.00000 0.00000 0.00000 -1.20604 0.00000
155 7PX -1.73652 0.19483 1.52221 0.00000 1.91374
156 7PY 0.84393 0.73123 -1.41614 0.00000 0.44098
157 7PZ 0.00000 0.00000 0.00000 -1.71923 0.00000
158 8D 0 -0.03444 -0.02871 0.00614 0.00000 -0.01207
159 8D+1 0.00000 0.00000 0.00000 0.11531 0.00000
160 8D-1 0.00000 0.00000 0.00000 -0.00048 0.00000
161 8D+2 0.04547 -0.04927 0.04822 0.00000 -0.04602
162 8D-2 -0.03432 -0.03828 0.01750 0.00000 -0.03962
163 9D 0 0.53801 0.42637 -0.63891 0.00000 -0.18895
164 9D+1 0.00000 0.00000 0.00000 -1.55264 0.00000
165 9D-1 0.00000 0.00000 0.00000 -0.02045 0.00000
166 9D+2 -0.49609 0.46204 0.22069 0.00000 0.75821
167 9D-2 0.63277 0.48695 -0.79341 0.00000 0.12009
168 10F 0 0.00000 0.00000 0.00000 0.03129 0.00000
169 10F+1 -0.01108 0.00110 0.00265 0.00000 -0.01795
170 10F-1 -0.02201 0.00614 -0.00517 0.00000 -0.00998
171 10F+2 0.00000 0.00000 0.00000 -0.00805 0.00000
172 10F-2 0.00000 0.00000 0.00000 0.00086 0.00000
173 10F+3 0.01145 -0.01216 0.02091 0.00000 -0.01591
174 10F-3 0.01801 0.01083 -0.04292 0.00000 -0.01156
175 5 H 1S -0.04158 0.00605 0.00398 -0.01012 0.01233
176 2S -0.22907 -0.80947 -0.86188 1.82547 0.08736
177 3S -6.59899 -1.84766 -3.15061 4.82558 -1.41340
178 4S -0.56247 -0.14861 -0.15662 0.15759 -0.12687
179 5PX -0.06037 0.00779 -0.11651 0.00211 0.01932
180 5PY -0.04353 -0.09365 -0.02507 0.05335 0.02990
181 5PZ -0.09529 -0.01486 -0.02163 0.14732 -0.03530
182 6PX 0.69107 0.02520 1.27782 -0.09585 -0.14900
183 6PY 0.44039 1.19180 0.27425 -0.59318 -0.36741
184 6PZ 1.08104 0.30238 0.29550 -1.70661 0.38221
185 7PX 1.11101 0.05026 1.55443 0.27888 -0.60213
186 7PY 1.19457 1.01494 0.80789 -1.22698 -0.56430
187 7PZ 2.43048 0.20987 0.10538 -1.52903 1.49179
188 8D 0 0.03249 -0.03827 -0.07982 -0.01564 0.05368
189 8D+1 0.03972 -0.01348 0.03771 0.05080 -0.01127
190 8D-1 0.03173 0.02429 -0.00151 -0.00439 -0.02020
191 8D+2 0.00765 -0.03947 0.03055 0.04940 0.01371
192 8D-2 0.01596 0.01439 0.01126 0.01009 -0.01323
193 9D 0 -0.61131 0.33354 0.76744 0.83180 -0.86609
194 9D+1 -0.81592 0.04561 -0.89147 -0.03695 0.09807
195 9D-1 -0.75597 -0.72794 -0.24604 0.53300 0.20964
196 9D+2 -0.03339 0.65439 -0.49276 -0.55397 -0.12697
197 9D-2 -0.34929 -0.37566 -0.27857 0.12785 0.18624
198 10F 0 -0.00167 -0.01543 -0.00955 -0.02571 0.00950
199 10F+1 -0.00571 -0.00041 0.00491 -0.00159 0.00893
200 10F-1 0.00645 0.02448 0.01040 -0.01926 0.00317
201 10F+2 -0.00169 -0.04759 0.02815 0.00228 -0.00968
202 10F-2 0.02718 0.01632 0.01075 -0.01190 -0.02038
203 10F+3 0.00247 0.00371 -0.00499 -0.00722 0.00058
204 10F-3 -0.01714 0.01923 0.01057 -0.00959 -0.01182
205 6 H 1S -0.04158 0.00605 0.00398 0.01012 0.01233
206 2S -0.22907 -0.80947 -0.86188 -1.82547 0.08736
207 3S -6.59899 -1.84766 -3.15061 -4.82558 -1.41340
208 4S -0.56247 -0.14861 -0.15662 -0.15759 -0.12687
209 5PX -0.06037 0.00779 -0.11651 -0.00211 0.01932
210 5PY -0.04353 -0.09365 -0.02507 -0.05335 0.02990
211 5PZ 0.09529 0.01486 0.02163 0.14732 0.03530
212 6PX 0.69107 0.02520 1.27782 0.09585 -0.14900
213 6PY 0.44039 1.19180 0.27425 0.59318 -0.36741
214 6PZ -1.08104 -0.30238 -0.29550 -1.70661 -0.38221
215 7PX 1.11101 0.05026 1.55443 -0.27888 -0.60213
216 7PY 1.19457 1.01494 0.80789 1.22698 -0.56430
217 7PZ -2.43048 -0.20987 -0.10538 -1.52903 -1.49179
218 8D 0 0.03249 -0.03827 -0.07982 0.01564 0.05368
219 8D+1 -0.03972 0.01348 -0.03771 0.05080 0.01127
220 8D-1 -0.03173 -0.02429 0.00151 -0.00439 0.02020
221 8D+2 0.00765 -0.03947 0.03055 -0.04940 0.01371
222 8D-2 0.01596 0.01439 0.01126 -0.01009 -0.01323
223 9D 0 -0.61131 0.33354 0.76744 -0.83180 -0.86609
224 9D+1 0.81592 -0.04561 0.89147 -0.03695 -0.09807
225 9D-1 0.75597 0.72794 0.24604 0.53300 -0.20964
226 9D+2 -0.03339 0.65439 -0.49276 0.55397 -0.12697
227 9D-2 -0.34929 -0.37566 -0.27857 -0.12785 0.18624
228 10F 0 0.00167 0.01543 0.00955 -0.02571 -0.00950
229 10F+1 -0.00571 -0.00041 0.00491 0.00159 0.00893
230 10F-1 0.00645 0.02448 0.01040 0.01926 0.00317
231 10F+2 0.00169 0.04759 -0.02815 0.00228 0.00968
232 10F-2 -0.02718 -0.01632 -0.01075 -0.01190 0.02038
233 10F+3 0.00247 0.00371 -0.00499 0.00722 0.00058
234 10F-3 -0.01714 0.01923 0.01057 0.00959 -0.01182
136 137 138 139 140
V V V V V
Eigenvalues -- 4.25208 4.26546 4.38819 4.49756 4.56348
1 1 C 1S 0.00000 -0.02578 0.00000 -0.00232 -0.00158
2 2S 0.00000 0.10589 0.00000 0.00473 -0.01291
3 3S 0.00000 0.38912 0.00000 0.28924 0.10820
4 4S 0.00000 3.40008 0.00000 -1.93676 -1.64549
5 5S 0.00000 3.36737 0.00000 -0.61591 -0.08281
6 6PX 0.00000 -0.06078 0.00000 0.03182 -0.02897
7 6PY 0.00000 -0.06982 0.00000 -0.01975 -0.09274
8 6PZ -0.12177 0.00000 -0.00178 0.00000 0.00000
9 7PX 0.00000 0.05954 0.00000 0.16334 -0.21318
10 7PY 0.00000 0.17309 0.00000 0.10699 0.11343
11 7PZ -0.56032 0.00000 0.00906 0.00000 0.00000
12 8PX 0.00000 -1.67070 0.00000 1.75424 -0.74166
13 8PY 0.00000 0.50303 0.00000 -1.52609 -1.41977
14 8PZ -3.39778 0.00000 -0.04514 0.00000 0.00000
15 9PX 0.00000 -0.01448 0.00000 -0.22776 -0.11843
16 9PY 0.00000 -0.35112 0.00000 -0.35596 -0.70955
17 9PZ -0.22526 0.00000 -0.06620 0.00000 0.00000
18 10D 0 0.00000 0.03440 0.00000 -0.01287 0.01499
19 10D+1 0.04014 0.00000 0.00857 0.00000 0.00000
20 10D-1 -0.05153 0.00000 0.00256 0.00000 0.00000
21 10D+2 0.00000 -0.00106 0.00000 0.02794 -0.03542
22 10D-2 0.00000 -0.01430 0.00000 0.03360 -0.00178
23 11D 0 0.00000 -0.81636 0.00000 0.47214 -0.24909
24 11D+1 -0.14439 0.00000 -0.08691 0.00000 0.00000
25 11D-1 -1.54828 0.00000 -0.08505 0.00000 0.00000
26 11D+2 0.00000 0.07391 0.00000 -0.62967 -0.50134
27 11D-2 0.00000 -0.54523 0.00000 0.82783 -0.35937
28 12D 0 0.00000 -0.50347 0.00000 0.09241 -0.05762
29 12D+1 0.72481 0.00000 -0.02664 0.00000 0.00000
30 12D-1 -3.28060 0.00000 0.35662 0.00000 0.00000
31 12D+2 0.00000 0.25910 0.00000 -0.74048 -0.86193
32 12D-2 0.00000 -0.25719 0.00000 0.97699 -1.19333
33 13F 0 0.02391 0.00000 -0.00615 0.00000 0.00000
34 13F+1 0.00000 0.00726 0.00000 -0.01897 0.00877
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141 142 143 144 145
V V V V V
Eigenvalues -- 4.63171 5.55651 5.59973 5.66797 5.69968
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234 10F-3 -0.05053 -0.12681 -0.07541 0.04451 -0.10049
146 147 148 149 150
V V V V V
Eigenvalues -- 5.71057 5.78895 5.80158 5.86387 6.06625
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232 10F-2 0.15787 0.03068 0.13198 0.11468 0.16053
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234 10F-3 -0.13063 -0.12931 0.04810 0.14828 -0.00297
151 152 153 154 155
V V V V V
Eigenvalues -- 6.10623 6.13046 6.13454 6.20048 6.22012
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116 2S 0.00000 0.00000 0.30506 0.09983 0.00000
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156 157 158 159 160
V V V V V
Eigenvalues -- 6.22370 6.26272 6.38725 6.42775 6.43878
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234 10F-3 0.23372 0.09437 -0.14214 -0.04972 -0.13070
161 162 163 164 165
V V V V V
Eigenvalues -- 6.44623 6.45580 6.46218 6.50637 6.51064
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227 9D-2 0.27257 -0.08354 0.22175 -0.20553 0.04063
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232 10F-2 0.08883 -0.08475 -0.13211 -0.22345 -0.14249
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234 10F-3 0.05486 0.12598 -0.32476 0.07037 0.13092
166 167 168 169 170
V V V V V
Eigenvalues -- 6.53012 6.62367 6.68637 6.68766 6.70141
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223 9D 0 0.13957 -0.01921 -0.09798 -0.20859 0.38632
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225 9D-1 0.10396 -0.61151 -0.09402 -0.33870 0.39017
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228 10F 0 0.11138 0.00248 -0.03498 -0.00527 0.27251
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232 10F-2 0.21425 0.09835 0.13395 0.07420 -0.03265
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234 10F-3 0.05506 -0.09813 0.08121 -0.05156 0.06474
171 172 173 174 175
V V V V V
Eigenvalues -- 6.78401 6.95606 7.01373 7.02010 7.04727
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10 7PY 0.55524 -0.58699 0.53598 0.00000 -0.59543
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12 8PX 0.01345 -0.43115 0.05168 0.00000 2.00627
13 8PY 3.03077 -0.29282 -0.20454 0.00000 0.31227
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22 10D-2 -0.05171 -0.10900 0.58583 0.00000 0.67097
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27 11D-2 0.17736 0.28851 -1.00713 0.00000 -0.88653
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31 12D+2 0.09686 0.53167 0.10897 0.00000 0.18703
32 12D-2 0.04774 0.07613 -0.21046 0.00000 -0.14507
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39 13F-3 0.38458 0.39442 -0.02260 0.00000 -0.04076
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52 15G+3 0.00000 0.00000 0.00000 0.37794 0.00000
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55 15G-4 -0.23011 0.05758 -0.12706 0.00000 0.02838
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58 3S -0.03722 0.19387 -0.07425 0.00000 0.05008
59 4S -0.26748 1.26345 -0.37343 0.00000 0.41966
60 5S 1.05998 -0.82721 -0.03062 0.00000 -0.07106
61 6S -1.57075 -0.50597 -0.24753 0.00000 -0.23747
62 7PX 0.04193 -0.00143 0.03949 0.00000 0.07978
63 7PY -0.22266 0.01969 0.06277 0.00000 -0.08444
64 7PZ 0.00000 0.00000 0.00000 0.00856 0.00000
65 8PX 0.13401 0.23171 -0.06136 0.00000 0.38666
66 8PY -0.78319 0.13792 0.23073 0.00000 -0.23071
67 8PZ 0.00000 0.00000 0.00000 0.07104 0.00000
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69 9PY 1.52806 0.09107 -0.26901 0.00000 0.63392
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72 10PY -1.20503 -0.63916 -0.84903 0.00000 -0.22191
73 10PZ 0.00000 0.00000 0.00000 -0.29841 0.00000
74 11PX 0.01242 0.07042 0.20484 0.00000 0.00890
75 11PY -0.52599 -0.15849 -0.18381 0.00000 -0.08420
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81 12D-2 -0.10610 0.11442 0.11133 0.00000 0.07542
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98 15F-3 0.26671 0.32729 0.10450 0.00000 0.23423
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103 16F-2 0.00000 0.00000 0.00000 -0.05699 0.00000
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105 16F-3 -0.17151 -0.00294 0.16830 0.00000 -0.13159
106 17G 0 -0.02608 -0.01578 0.02007 0.00000 -0.02746
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108 17G-1 0.00000 0.00000 0.00000 0.15625 0.00000
109 17G+2 -0.00577 -0.19091 -0.01610 0.00000 -0.02765
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111 17G+3 0.00000 0.00000 0.00000 0.09961 0.00000
112 17G-3 0.00000 0.00000 0.00000 0.12053 0.00000
113 17G+4 -0.06671 -0.21505 -0.09241 0.00000 -0.08614
114 17G-4 -0.03564 0.02739 0.13766 0.00000 0.08884
115 3 H 1S 0.06186 0.01759 0.06004 0.00000 0.04123
116 2S -0.11664 0.24047 -0.19083 0.00000 -0.06170
117 3S -0.05463 0.11768 -1.18841 0.00000 0.59101
118 4S -0.04691 -0.12394 -0.12420 0.00000 -0.01264
119 5PX 0.00438 0.27262 -0.19108 0.00000 0.09034
120 5PY 0.03966 -0.02881 0.00105 0.00000 0.11717
121 5PZ 0.00000 0.00000 0.00000 -0.07715 0.00000
122 6PX -0.07103 -0.30764 0.25556 0.00000 -0.17976
123 6PY -0.00351 0.04870 -0.03744 0.00000 -0.09886
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141 10F+2 0.00000 0.00000 0.00000 -0.11449 0.00000
142 10F-2 0.00000 0.00000 0.00000 0.05701 0.00000
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144 10F-3 0.05723 -0.08179 0.11231 0.00000 0.03626
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150 5PY -0.03153 -0.02233 -0.13810 0.00000 0.10630
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162 8D-2 0.05340 -0.04764 0.06173 0.00000 0.14170
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178 4S -0.16366 -0.05152 -0.15000 0.06536 0.10354
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180 5PY -0.01864 -0.03940 -0.07329 -0.12086 -0.00870
181 5PZ -0.24680 -0.08494 -0.22291 -0.26471 -0.09142
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183 6PY -0.28331 0.36101 0.79466 0.87401 0.05923
184 6PZ 0.89846 0.23284 0.56092 0.53549 0.02198
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220 8D-1 0.04395 -0.01722 -0.03752 0.12716 -0.06016
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223 9D 0 -0.49166 0.08383 0.17433 -0.01109 -0.08823
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234 10F-3 0.10126 0.14749 0.18132 0.21559 -0.14813
176 177 178 179 180
V V V V V
Eigenvalues -- 7.16829 7.17414 7.23570 7.23980 7.34226
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V V V V V
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222 8D-2 0.01577 0.03607 0.03311 0.09457 -0.17786
223 9D 0 0.38318 0.04099 0.23459 0.28307 0.15609
224 9D+1 0.31476 -0.13600 0.08214 0.14110 0.18989
225 9D-1 0.06641 -0.13088 -0.15750 0.31251 0.01014
226 9D+2 -0.23169 0.17006 -0.25105 0.17271 0.09578
227 9D-2 -0.00371 0.05199 0.18054 -0.07573 0.19983
228 10F 0 0.37573 0.00354 0.26167 0.25616 0.41216
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232 10F-2 0.17990 0.14301 0.30814 -0.00979 0.07017
233 10F+3 0.38893 -0.12531 0.16242 -0.04635 0.12147
234 10F-3 -0.13209 -0.19493 -0.15964 -0.29307 -0.16129
186 187 188 189 190
V V V V V
Eigenvalues -- 7.74508 7.88434 7.95025 7.96067 7.98813
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172 10F-2 -0.05925 0.00000 -0.21694 0.00000 -0.39209
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183 6PY 0.21412 -0.16287 -0.31522 0.19874 -0.19790
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208 4S 0.20742 -0.07405 0.09000 0.02000 0.00582
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210 5PY 0.10605 0.32191 -0.38028 -0.28325 -0.24387
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218 8D 0 0.04916 -0.07138 -0.09653 0.07057 0.05483
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220 8D-1 0.11661 -0.03710 0.31504 0.11250 0.04205
221 8D+2 -0.11016 -0.03387 -0.08758 -0.08654 -0.09422
222 8D-2 0.04133 0.05456 0.06303 -0.16464 -0.31683
223 9D 0 -0.07237 0.06595 0.22848 -0.24342 -0.12683
224 9D+1 0.18002 0.01572 0.23473 -0.07846 -0.01612
225 9D-1 -0.16077 0.14717 -0.45169 -0.14198 -0.25719
226 9D+2 0.30814 0.30573 -0.06295 0.11271 0.14442
227 9D-2 0.03338 -0.07055 0.00564 0.44713 0.19063
228 10F 0 0.00155 0.09207 0.16399 -0.22139 -0.19060
229 10F+1 0.18685 0.21582 0.23122 0.19222 0.15783
230 10F-1 -0.21472 -0.06449 -0.40894 0.08190 -0.20320
231 10F+2 0.25167 0.25981 -0.24004 0.08341 -0.01576
232 10F-2 0.06975 -0.02074 0.06802 0.38401 0.15082
233 10F+3 -0.32051 -0.20937 0.03205 0.13030 -0.10796
234 10F-3 -0.29556 -0.18106 0.04008 -0.26698 -0.10697
191 192 193 194 195
V V V V V
Eigenvalues -- 8.02140 8.08605 8.12465 8.14935 8.26546
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2 2S 0.09036 0.01856 0.00000 -0.06437 0.02985
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4 4S -0.27976 -0.85139 0.00000 4.64601 2.87228
5 5S 0.16767 -0.31338 0.00000 1.27115 1.07832
6 6PX 0.03751 -0.15878 0.00000 -0.07856 0.21898
7 6PY -0.07303 -0.04875 0.00000 0.23125 -0.00247
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10 7PY 0.12885 0.12120 0.00000 -0.39426 0.12575
11 7PZ 0.00000 0.00000 -0.19819 0.00000 0.00000
12 8PX 0.21293 -0.70149 0.00000 -0.28788 -0.56196
13 8PY 1.64892 -0.12754 0.00000 -0.71607 0.10839
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16 9PY 0.49299 0.16761 0.00000 -0.44576 -0.04538
17 9PZ 0.00000 0.00000 0.27067 0.00000 0.00000
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21 10D+2 -0.26300 0.13193 0.00000 0.29806 0.35329
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23 11D 0 0.18219 -0.27251 0.00000 0.03007 0.65565
24 11D+1 0.00000 0.00000 -0.20832 0.00000 0.00000
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26 11D+2 0.21763 -0.07643 0.00000 0.34039 -0.33059
27 11D-2 0.13150 -0.02729 0.00000 0.08390 -0.16136
28 12D 0 0.31727 -0.42297 0.00000 -0.21738 0.64419
29 12D+1 0.00000 0.00000 -0.45545 0.00000 0.00000
30 12D-1 0.00000 0.00000 -0.45742 0.00000 0.00000
31 12D+2 0.47488 0.23894 0.00000 -0.12719 -0.28361
32 12D-2 0.19850 -0.14712 0.00000 0.07147 -0.43446
33 13F 0 0.00000 0.00000 0.20508 0.00000 0.00000
34 13F+1 -0.01971 0.00306 0.00000 0.34316 0.06793
35 13F-1 0.21924 -0.34640 0.00000 -0.13681 0.00270
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39 13F-3 -0.01302 0.42555 0.00000 -0.21757 -0.04796
40 14F 0 0.00000 0.00000 -0.38481 0.00000 0.00000
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42 14F-1 -0.39268 0.11960 0.00000 0.39579 -0.09839
43 14F+2 0.00000 0.00000 -0.46635 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.19686 0.00000 0.00000
45 14F+3 0.06724 -0.33645 0.00000 0.01860 0.02043
46 14F-3 -0.32778 -0.32951 0.00000 0.74613 0.40434
47 15G 0 -0.09823 -0.17514 0.00000 0.07838 0.39365
48 15G+1 0.00000 0.00000 0.16951 0.00000 0.00000
49 15G-1 0.00000 0.00000 -0.24055 0.00000 0.00000
50 15G+2 -0.14937 0.06297 0.00000 0.26641 0.01024
51 15G-2 0.06734 -0.06398 0.00000 -0.04239 -0.00483
52 15G+3 0.00000 0.00000 -0.06065 0.00000 0.00000
53 15G-3 0.00000 0.00000 -0.23441 0.00000 0.00000
54 15G+4 -0.09912 0.02083 0.00000 0.31067 0.00307
55 15G-4 -0.02102 -0.27363 0.00000 0.02074 -0.33529
56 2 S 1S -0.00139 -0.00048 0.00000 0.01104 0.00217
57 2S -0.05703 -0.02418 0.00000 0.04752 0.01829
58 3S -0.02255 -0.00675 0.00000 0.15723 0.03354
59 4S 0.16902 0.00603 0.00000 1.38183 0.36721
60 5S -0.58183 0.16806 0.00000 -3.15213 -0.84564
61 6S -0.17771 -0.12414 0.00000 -0.18532 -0.38771
62 7PX 0.10539 0.01640 0.00000 0.05392 -0.00919
63 7PY -0.11913 -0.05652 0.00000 0.24928 0.05159
64 7PZ 0.00000 0.00000 -0.00045 0.00000 0.00000
65 8PX 0.41308 0.06880 0.00000 0.20737 -0.03945
66 8PY -0.40505 -0.17239 0.00000 0.77849 0.15598
67 8PZ 0.00000 0.00000 0.00016 0.00000 0.00000
68 9PX -0.57301 -0.09345 0.00000 -0.24588 0.09751
69 9PY 0.55315 0.37984 0.00000 -1.45085 -0.27348
70 9PZ 0.00000 0.00000 0.05037 0.00000 0.00000
71 10PX -1.34428 -0.08547 0.00000 -0.85396 -0.63384
72 10PY 1.14695 -0.20751 0.00000 -0.14190 -0.15678
73 10PZ 0.00000 0.00000 -0.30180 0.00000 0.00000
74 11PX -0.17977 -0.06750 0.00000 0.01164 -0.11138
75 11PY 0.29222 -0.02656 0.00000 0.18090 -0.02561
76 11PZ 0.00000 0.00000 -0.07461 0.00000 0.00000
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80 12D+2 -0.63044 0.10233 0.00000 -0.41451 -0.07445
81 12D-2 0.27841 -0.12583 0.00000 0.33547 -0.15291
82 13D 0 0.10466 0.00771 0.00000 0.62736 0.12244
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84 13D-1 0.00000 0.00000 -0.13127 0.00000 0.00000
85 13D+2 -1.17905 -0.12571 0.00000 0.33970 0.11169
86 13D-2 0.13932 0.00729 0.00000 -0.03169 0.04264
87 14D 0 -0.05987 -0.03067 0.00000 -0.15312 0.00803
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91 14D-2 -0.05710 -0.01006 0.00000 -0.01133 0.00014
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97 15F+3 -0.37489 0.03282 0.00000 -0.27445 -0.01541
98 15F-3 -0.02081 -0.06998 0.00000 0.21804 0.19947
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101 16F-1 -0.08855 -0.06205 0.00000 0.16652 0.07254
102 16F+2 0.00000 0.00000 -0.00312 0.00000 0.00000
103 16F-2 0.00000 0.00000 -0.03168 0.00000 0.00000
104 16F+3 -0.09773 -0.00457 0.00000 -0.01732 -0.05679
105 16F-3 -0.10397 0.03609 0.00000 0.15643 0.05930
106 17G 0 -0.02647 -0.07079 0.00000 -0.09807 0.06647
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108 17G-1 0.00000 0.00000 0.01838 0.00000 0.00000
109 17G+2 0.21990 0.00074 0.00000 0.00163 0.02657
110 17G-2 -0.05271 -0.02750 0.00000 -0.00063 -0.01642
111 17G+3 0.00000 0.00000 -0.04554 0.00000 0.00000
112 17G-3 0.00000 0.00000 0.00464 0.00000 0.00000
113 17G+4 -0.10954 0.02778 0.00000 -0.22777 -0.16693
114 17G-4 0.04682 0.00141 0.00000 0.03207 0.01792
115 3 H 1S -0.80986 -0.17463 0.00000 -0.35009 -0.02283
116 2S 1.41581 0.29461 0.00000 0.75340 0.06481
117 3S 1.29506 -0.18235 0.00000 0.77740 0.57692
118 4S 0.66273 0.12375 0.00000 0.19967 0.08044
119 5PX -0.96897 -0.21921 0.00000 -0.37631 0.00526
120 5PY 0.05867 0.09499 0.00000 0.25485 0.14009
121 5PZ 0.00000 0.00000 0.04861 0.00000 0.00000
122 6PX 0.47569 0.16422 0.00000 0.13159 -0.09029
123 6PY 0.01306 -0.06514 0.00000 -0.20786 -0.15833
124 6PZ 0.00000 0.00000 -0.04503 0.00000 0.00000
125 7PX -1.40941 -0.09069 0.00000 -0.72130 -0.27710
126 7PY 0.13027 0.06336 0.00000 0.00110 0.10979
127 7PZ 0.00000 0.00000 -0.01188 0.00000 0.00000
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131 8D+2 -0.35547 0.06259 0.00000 0.01921 -0.17699
132 8D-2 0.13447 0.05203 0.00000 0.08075 0.12233
133 9D 0 -0.28522 -0.16932 0.00000 -0.19222 0.14110
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136 9D+2 0.46436 -0.01092 0.00000 0.13461 0.18295
137 9D-2 -0.16264 -0.01938 0.00000 -0.10676 -0.08474
138 10F 0 0.00000 0.00000 -0.00647 0.00000 0.00000
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141 10F+2 0.00000 0.00000 0.01106 0.00000 0.00000
142 10F-2 0.00000 0.00000 -0.01826 0.00000 0.00000
143 10F+3 0.00073 0.00595 0.00000 0.01851 -0.08139
144 10F-3 0.03802 -0.04503 0.00000 0.09891 0.04740
145 4 H 1S -0.04045 0.16329 0.00000 0.11746 0.07302
146 2S 0.00734 -0.10931 0.00000 -0.35409 -0.15227
147 3S -0.09903 -1.07118 0.00000 -1.35366 -2.01858
148 4S -0.16528 -0.03351 0.00000 -0.03671 -0.62177
149 5PX 0.06932 -0.41281 0.00000 0.04297 -0.32131
150 5PY 0.05992 -0.61071 0.00000 0.40580 0.53287
151 5PZ 0.00000 0.00000 -0.40453 0.00000 0.00000
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153 6PY -0.05605 0.73778 0.00000 -0.31920 -0.60475
154 6PZ 0.00000 0.00000 0.39864 0.00000 0.00000
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156 7PY 0.04008 -0.27081 0.00000 0.70616 0.45992
157 7PZ 0.00000 0.00000 -0.55956 0.00000 0.00000
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161 8D+2 -0.06294 0.23019 0.00000 -0.01214 0.21390
162 8D-2 -0.01920 0.10460 0.00000 -0.18718 -0.13711
163 9D 0 0.04294 0.13268 0.00000 -0.07634 0.59527
164 9D+1 0.00000 0.00000 -0.35728 0.00000 0.00000
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166 9D+2 0.06019 -0.60619 0.00000 0.07456 -0.89790
167 9D-2 -0.00342 -0.08038 0.00000 0.48969 0.43701
168 10F 0 0.00000 0.00000 0.36011 0.00000 0.00000
169 10F+1 0.15631 -0.03481 0.00000 -0.23207 0.31096
170 10F-1 0.02145 0.08181 0.00000 -0.08132 -0.09469
171 10F+2 0.00000 0.00000 -0.12965 0.00000 0.00000
172 10F-2 0.00000 0.00000 -0.00148 0.00000 0.00000
173 10F+3 0.01647 -0.56835 0.00000 0.25841 -0.33737
174 10F-3 -0.01020 -0.00411 0.00000 0.29442 0.48239
175 5 H 1S 0.01723 -0.10144 -0.16122 0.05716 0.06161
176 2S 0.01743 0.10290 0.16902 -0.10531 -0.24927
177 3S -0.85655 1.07879 1.44990 -1.31288 -0.46206
178 4S -0.15703 0.02852 0.03720 -0.18760 0.10374
179 5PX 0.14171 -0.44073 0.00866 -0.11285 0.02143
180 5PY -0.18252 0.08162 0.40208 0.49642 -0.14005
181 5PZ -0.02403 0.05625 -0.46924 -0.02208 -0.10796
182 6PX -0.09760 0.38655 -0.08337 0.12837 0.14739
183 6PY 0.18598 -0.20599 -0.60068 -0.36568 0.25549
184 6PZ 0.13872 -0.14144 0.33938 0.16679 0.03177
185 7PX 0.27612 -0.75200 -0.25481 0.10065 0.41159
186 7PY -0.02274 -0.26039 -0.00852 0.87507 0.15378
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188 8D 0 0.01610 0.00457 -0.23582 0.01268 -0.16905
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192 8D-2 -0.00353 -0.11139 0.09635 0.01475 0.10742
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198 10F 0 0.01598 0.13192 -0.39101 -0.09691 -0.11575
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200 10F-1 -0.04787 -0.04399 -0.14241 0.20300 -0.42210
201 10F+2 0.15204 -0.32014 -0.16599 -0.22319 0.03679
202 10F-2 -0.04285 -0.11460 -0.05651 0.13650 0.14610
203 10F+3 0.01336 0.00424 -0.23162 -0.06006 -0.14253
204 10F-3 -0.01395 -0.07208 -0.14800 -0.01561 0.16561
205 6 H 1S 0.01723 -0.10144 0.16122 0.05716 0.06161
206 2S 0.01743 0.10290 -0.16902 -0.10531 -0.24927
207 3S -0.85655 1.07879 -1.44990 -1.31288 -0.46206
208 4S -0.15703 0.02852 -0.03720 -0.18760 0.10374
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210 5PY -0.18252 0.08162 -0.40208 0.49642 -0.14005
211 5PZ 0.02403 -0.05625 -0.46924 0.02208 0.10796
212 6PX -0.09760 0.38655 0.08337 0.12837 0.14739
213 6PY 0.18598 -0.20599 0.60068 -0.36568 0.25549
214 6PZ -0.13872 0.14144 0.33938 -0.16679 -0.03177
215 7PX 0.27612 -0.75200 0.25481 0.10065 0.41159
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223 9D 0 -0.13002 -0.06832 -0.52087 -0.00847 0.47349
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230 10F-1 -0.04787 -0.04399 0.14241 0.20300 -0.42210
231 10F+2 -0.15204 0.32014 -0.16599 0.22319 -0.03679
232 10F-2 0.04285 0.11460 -0.05651 -0.13650 -0.14610
233 10F+3 0.01336 0.00424 0.23162 -0.06006 -0.14253
234 10F-3 -0.01395 -0.07208 0.14800 -0.01561 0.16561
196 197 198 199 200
V V V V V
Eigenvalues -- 8.27316 8.29573 8.33414 8.36716 8.40101
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11 7PZ 1.63504 0.00000 -0.11000 0.00000 0.08489
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13 8PY 0.00000 0.12475 0.00000 -0.13712 0.00000
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16 9PY 0.00000 0.10409 0.00000 -0.03194 0.00000
17 9PZ 0.34366 0.00000 0.04092 0.00000 0.08528
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25 11D-1 0.16633 0.00000 0.07233 0.00000 0.08884
26 11D+2 0.00000 -0.42568 0.00000 -0.49352 0.00000
27 11D-2 0.00000 0.07001 0.00000 -0.22292 0.00000
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30 12D-1 0.26996 0.00000 0.20557 0.00000 0.18117
31 12D+2 0.00000 0.13389 0.00000 -0.28283 0.00000
32 12D-2 0.00000 0.29710 0.00000 -0.19007 0.00000
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37 13F-2 -0.02414 0.00000 -0.07893 0.00000 -0.03767
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44 14F-2 0.36644 0.00000 0.08053 0.00000 0.09238
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52 15G+3 -0.49041 0.00000 0.01373 0.00000 -0.03671
53 15G-3 0.08131 0.00000 -0.05674 0.00000 -0.05722
54 15G+4 0.00000 0.12156 0.00000 -0.06571 0.00000
55 15G-4 0.00000 -0.08666 0.00000 -0.08926 0.00000
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57 2S 0.00000 0.00732 0.00000 -0.00400 0.00000
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59 4S 0.00000 0.49900 0.00000 0.25864 0.00000
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61 6S 0.00000 -0.81624 0.00000 -0.75729 0.00000
62 7PX 0.00000 0.01303 0.00000 -0.00907 0.00000
63 7PY 0.00000 0.02006 0.00000 0.04440 0.00000
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66 8PY 0.00000 0.07590 0.00000 0.15358 0.00000
67 8PZ 0.11108 0.00000 -0.10221 0.00000 0.30181
68 9PX 0.00000 -0.10563 0.00000 0.06888 0.00000
69 9PY 0.00000 0.02443 0.00000 -0.08516 0.00000
70 9PZ -0.21083 0.00000 0.12823 0.00000 -0.46836
71 10PX 0.00000 0.19163 0.00000 -0.12297 0.00000
72 10PY 0.00000 -0.91061 0.00000 -0.73683 0.00000
73 10PZ 0.13195 0.00000 0.10616 0.00000 0.03601
74 11PX 0.00000 -0.05343 0.00000 -0.03758 0.00000
75 11PY 0.00000 -0.20352 0.00000 -0.18440 0.00000
76 11PZ 0.02190 0.00000 -0.00366 0.00000 0.08451
77 12D 0 0.00000 0.22597 0.00000 0.21715 0.00000
78 12D+1 0.17752 0.00000 -0.01574 0.00000 0.18182
79 12D-1 0.15823 0.00000 0.18023 0.00000 0.10137
80 12D+2 0.00000 0.23862 0.00000 0.35252 0.00000
81 12D-2 0.00000 0.10912 0.00000 -0.02720 0.00000
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83 13D+1 0.03989 0.00000 0.20755 0.00000 -0.65721
84 13D-1 -0.13176 0.00000 0.05741 0.00000 0.09233
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88 14D+1 -0.03406 0.00000 -0.06105 0.00000 0.18515
89 14D-1 0.02886 0.00000 -0.02248 0.00000 -0.03012
90 14D+2 0.00000 -0.11623 0.00000 -0.05182 0.00000
91 14D-2 0.00000 -0.05413 0.00000 0.09932 0.00000
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96 15F-2 0.26023 0.00000 0.19784 0.00000 0.14494
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98 15F-3 0.00000 0.16810 0.00000 0.05409 0.00000
99 16F 0 0.05838 0.00000 -0.08146 0.00000 0.24361
100 16F+1 0.00000 0.01628 0.00000 -0.00587 0.00000
101 16F-1 0.00000 0.02427 0.00000 0.07746 0.00000
102 16F+2 0.07165 0.00000 0.08747 0.00000 -0.28861
103 16F-2 -0.05587 0.00000 -0.05227 0.00000 0.05215
104 16F+3 0.00000 0.07365 0.00000 -0.11625 0.00000
105 16F-3 0.00000 0.19574 0.00000 -0.15348 0.00000
106 17G 0 0.00000 -0.04043 0.00000 -0.06429 0.00000
107 17G+1 -0.05850 0.00000 -0.11850 0.00000 0.31368
108 17G-1 0.03160 0.00000 -0.06811 0.00000 -0.07138
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110 17G-2 0.00000 -0.02916 0.00000 0.07787 0.00000
111 17G+3 -0.09586 0.00000 0.10514 0.00000 -0.28779
112 17G-3 0.05365 0.00000 0.04101 0.00000 0.11188
113 17G+4 0.00000 -0.00490 0.00000 -0.09452 0.00000
114 17G-4 0.00000 0.07922 0.00000 -0.23191 0.00000
115 3 H 1S 0.00000 0.03732 0.00000 0.06633 0.00000
116 2S 0.00000 -0.09063 0.00000 -0.15638 0.00000
117 3S 0.00000 0.07772 0.00000 0.17037 0.00000
118 4S 0.00000 0.07881 0.00000 0.00999 0.00000
119 5PX 0.00000 0.09075 0.00000 -0.00023 0.00000
120 5PY 0.00000 0.34689 0.00000 -0.76497 0.00000
121 5PZ 0.12352 0.00000 0.43651 0.00000 -1.34729
122 6PX 0.00000 -0.07346 0.00000 0.03595 0.00000
123 6PY 0.00000 -0.42367 0.00000 0.92157 0.00000
124 6PZ -0.13489 0.00000 -0.53092 0.00000 1.69154
125 7PX 0.00000 -0.00573 0.00000 -0.03571 0.00000
126 7PY 0.00000 0.06807 0.00000 -0.19553 0.00000
127 7PZ 0.02815 0.00000 0.11106 0.00000 -0.39463
128 8D 0 0.00000 -0.25691 0.00000 0.69631 0.00000
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130 8D-1 0.07118 0.00000 1.12172 0.00000 0.42858
131 8D+2 0.00000 -0.10669 0.00000 0.32831 0.00000
132 8D-2 0.00000 0.03854 0.00000 -0.53170 0.00000
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134 9D+1 -0.02386 0.00000 -0.02891 0.00000 -0.26692
135 9D-1 -0.07630 0.00000 -0.71969 0.00000 -0.20295
136 9D+2 0.00000 0.10218 0.00000 -0.28349 0.00000
137 9D-2 0.00000 0.12337 0.00000 0.03645 0.00000
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139 10F+1 0.00000 -0.01954 0.00000 0.09328 0.00000
140 10F-1 0.00000 0.03660 0.00000 -0.08038 0.00000
141 10F+2 0.00521 0.00000 -0.06876 0.00000 0.37926
142 10F-2 0.03596 0.00000 0.18684 0.00000 -0.04837
143 10F+3 0.00000 -0.07389 0.00000 0.14919 0.00000
144 10F-3 0.00000 -0.14004 0.00000 0.17503 0.00000
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146 2S 0.00000 -0.56758 0.00000 -0.05355 0.00000
147 3S 0.00000 -1.87703 0.00000 -0.40531 0.00000
148 4S 0.00000 -0.29184 0.00000 -0.16874 0.00000
149 5PX 0.00000 -0.17879 0.00000 -0.02554 0.00000
150 5PY 0.00000 -0.08463 0.00000 0.19292 0.00000
151 5PZ -0.07153 0.00000 -0.01208 0.00000 0.00980
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153 6PY 0.00000 0.20576 0.00000 -0.34564 0.00000
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155 7PX 0.00000 -0.94860 0.00000 -0.41921 0.00000
156 7PY 0.00000 0.29343 0.00000 -0.09825 0.00000
157 7PZ -0.71929 0.00000 -0.09923 0.00000 -0.07254
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160 8D-1 -0.02086 0.00000 0.04195 0.00000 0.11870
161 8D+2 0.00000 0.28724 0.00000 0.15216 0.00000
162 8D-2 0.00000 -0.13478 0.00000 0.06401 0.00000
163 9D 0 0.00000 0.28465 0.00000 0.29712 0.00000
164 9D+1 -0.63480 0.00000 -0.08068 0.00000 -0.03188
165 9D-1 0.48385 0.00000 -0.00765 0.00000 -0.01978
166 9D+2 0.00000 -0.52215 0.00000 -0.40256 0.00000
167 9D-2 0.00000 0.16959 0.00000 -0.11701 0.00000
168 10F 0 0.25218 0.00000 0.03950 0.00000 0.01835
169 10F+1 0.00000 0.37826 0.00000 0.28007 0.00000
170 10F-1 0.00000 -0.01230 0.00000 -0.04393 0.00000
171 10F+2 -0.04643 0.00000 -0.01905 0.00000 0.03911
172 10F-2 0.57275 0.00000 -0.00632 0.00000 0.02673
173 10F+3 0.00000 -0.21188 0.00000 -0.10513 0.00000
174 10F-3 0.00000 0.02035 0.00000 0.04280 0.00000
175 5 H 1S -0.01740 0.13605 -0.02292 0.06158 -0.00283
176 2S 0.09941 -0.42296 -0.02704 -0.21495 -0.03956
177 3S -0.66094 -1.83396 -0.06912 -0.71965 -0.25868
178 4S -0.40130 -0.39018 0.03317 -0.06259 -0.04080
179 5PX 0.11995 0.07659 -0.00819 0.12602 0.05452
180 5PY 0.48219 0.18206 -0.01185 -0.05999 0.04030
181 5PZ 0.07655 0.22192 -0.07390 0.05660 -0.07028
182 6PX 0.13800 0.13846 0.00191 -0.00681 -0.02957
183 6PY -0.63922 -0.15120 0.01608 0.12646 -0.04630
184 6PZ 0.14736 0.29335 0.04678 0.05970 0.10423
185 7PX 0.76876 0.38148 0.02219 0.43800 0.16834
186 7PY 0.24776 0.29959 -0.05153 0.10064 0.02888
187 7PZ 0.55598 1.22346 -0.13325 0.21292 -0.00829
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191 8D+2 -0.09356 0.12616 0.07639 0.19669 0.03317
192 8D-2 0.07971 0.11005 0.06775 -0.00379 0.09367
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197 9D-2 -0.39157 -0.06147 -0.02656 -0.10024 -0.08450
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200 10F-1 0.07395 0.29957 -0.08266 -0.01738 -0.05140
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202 10F-2 0.43912 0.11751 -0.03691 0.07493 0.02928
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204 10F-3 0.23397 -0.02426 -0.01297 0.04962 0.01097
205 6 H 1S 0.01740 0.13605 0.02292 0.06158 0.00283
206 2S -0.09941 -0.42296 0.02704 -0.21495 0.03956
207 3S 0.66094 -1.83396 0.06912 -0.71965 0.25868
208 4S 0.40130 -0.39018 -0.03317 -0.06259 0.04080
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210 5PY -0.48219 0.18206 0.01185 -0.05999 -0.04030
211 5PZ 0.07655 -0.22192 -0.07390 -0.05660 -0.07028
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214 6PZ 0.14736 -0.29335 0.04678 -0.05970 0.10423
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219 8D+1 0.37222 -0.09291 -0.06545 -0.04607 0.00191
220 8D-1 0.03578 -0.13372 -0.05962 -0.11202 -0.04176
221 8D+2 0.09356 0.12616 -0.07639 0.19669 -0.03317
222 8D-2 -0.07971 0.11005 -0.06775 -0.00379 -0.09367
223 9D 0 0.20742 -0.71541 -0.08873 -0.02272 -0.05762
224 9D+1 -0.76503 0.58410 0.05899 0.25523 -0.07303
225 9D-1 -0.10558 0.33395 0.10242 0.07913 0.04729
226 9D+2 0.16526 -0.09000 0.03191 -0.17971 0.03759
227 9D-2 0.39157 -0.06147 0.02656 -0.10024 0.08450
228 10F 0 -0.01411 -0.10236 -0.03186 0.01261 -0.05375
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232 10F-2 0.43912 -0.11751 -0.03691 -0.07493 0.02928
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234 10F-3 -0.23397 -0.02426 0.01297 0.04962 -0.01097
201 202 203 204 205
V V V V V
Eigenvalues -- 8.56800 8.64071 8.66741 8.69292 8.70326
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27 11D-2 0.27142 0.00000 0.43342 0.11320 0.00000
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31 12D+2 0.36597 0.00000 0.44743 -0.03884 0.00000
32 12D-2 0.48098 0.00000 0.15243 0.29959 0.00000
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53 15G-3 0.00000 0.06381 0.00000 0.00000 -0.10704
54 15G+4 0.16245 0.00000 0.06411 0.06737 0.00000
55 15G-4 -0.14905 0.00000 0.01156 -0.08340 0.00000
56 2 S 1S 0.00010 0.00000 0.00313 -0.00028 0.00000
57 2S -0.00537 0.00000 0.03791 -0.02383 0.00000
58 3S 0.00297 0.00000 0.03740 0.00293 0.00000
59 4S 0.14726 0.00000 0.06859 0.23274 0.00000
60 5S -0.53340 0.00000 -0.24877 -0.49555 0.00000
61 6S 0.38844 0.00000 0.31069 0.39831 0.00000
62 7PX 0.00719 0.00000 -0.02645 -0.01281 0.00000
63 7PY 0.15959 0.00000 0.09651 -0.00077 0.00000
64 7PZ 0.00000 -0.03509 0.00000 0.00000 -0.00127
65 8PX 0.04082 0.00000 -0.08713 -0.04078 0.00000
66 8PY 0.48094 0.00000 0.27692 0.00596 0.00000
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68 9PX -0.01928 0.00000 0.16788 0.02995 0.00000
69 9PY -0.96829 0.00000 -0.57971 0.00624 0.00000
70 9PZ 0.00000 0.23415 0.00000 0.00000 0.03207
71 10PX -0.02071 0.00000 -0.05287 0.54746 0.00000
72 10PY 0.45264 0.00000 0.21288 -0.39257 0.00000
73 10PZ 0.00000 -0.31444 0.00000 0.00000 -0.16715
74 11PX 0.03868 0.00000 -0.05382 0.06413 0.00000
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234 10F-3 -0.04079 -0.14093 -0.07051 -0.14666 0.01571
206 207 208 209 210
V V V V V
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211 212 213 214 215
V V V V V
Eigenvalues -- 8.96870 8.99752 9.08831 9.18647 9.21567
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225 9D-1 0.10242 -0.38464 -0.44856 -0.88914 0.01992
226 9D+2 -0.15429 -0.41793 -0.35653 -0.71956 0.31580
227 9D-2 -0.31054 0.29777 0.16708 0.55782 0.51745
228 10F 0 0.07109 -0.07682 -0.06193 -0.22776 -0.43960
229 10F+1 0.05218 -0.05897 -0.12512 0.21565 0.04266
230 10F-1 -0.07599 -0.12448 -0.12611 -0.08451 0.22963
231 10F+2 0.04634 -0.13690 -0.10688 -0.38291 0.22768
232 10F-2 0.02975 0.14342 0.21440 0.21875 0.24412
233 10F+3 0.02632 0.12351 0.10600 0.19544 0.07917
234 10F-3 -0.00925 0.03512 -0.02482 -0.05190 -0.18236
216 217 218 219 220
V V V V V
Eigenvalues -- 9.22426 9.41193 9.43284 9.49498 10.16429
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6 6PX -0.18697 0.10971 0.00000 -0.17612 0.00000
7 6PY 0.02051 -0.01179 0.00000 -0.04898 0.00000
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9 7PX 0.41888 0.05753 0.00000 -0.47818 0.00000
10 7PY -0.04102 0.00612 0.00000 0.03661 0.00000
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12 8PX 2.10857 -1.88010 0.00000 4.41050 0.00000
13 8PY -0.15969 0.05297 0.00000 0.58565 0.00000
14 8PZ 0.00000 0.00000 4.79401 0.00000 -2.03449
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20 10D-1 0.00000 0.00000 -0.51997 0.00000 0.34103
21 10D+2 0.06796 -0.14933 0.00000 0.22998 0.00000
22 10D-2 0.01538 0.18476 0.00000 -0.40471 0.00000
23 11D 0 0.08548 -0.02706 0.00000 -0.22808 0.00000
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26 11D+2 0.23723 0.06970 0.00000 -0.10464 0.00000
27 11D-2 -0.99480 -0.35828 0.00000 1.08208 0.00000
28 12D 0 0.82514 -0.16968 0.00000 -0.19156 0.00000
29 12D+1 0.00000 0.00000 -0.25869 0.00000 0.58917
30 12D-1 0.00000 0.00000 1.68134 0.00000 -0.85927
31 12D+2 -0.29294 0.04128 0.00000 -0.15952 0.00000
32 12D-2 -0.82118 -0.31918 0.00000 1.68469 0.00000
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35 13F-1 -0.20314 0.06549 0.00000 -0.12333 0.00000
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37 13F-2 0.00000 0.00000 -0.17154 0.00000 0.08125
38 13F+3 0.25682 -0.06761 0.00000 0.06662 0.00000
39 13F-3 0.23474 -0.12937 0.00000 0.10523 0.00000
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41 14F+1 0.28199 0.10006 0.00000 0.02602 0.00000
42 14F-1 -0.51102 0.22351 0.00000 -0.17653 0.00000
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46 14F-3 0.49300 -0.04231 0.00000 0.19879 0.00000
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50 15G+2 0.09542 -0.02007 0.00000 -0.06183 0.00000
51 15G-2 0.00274 -0.00163 0.00000 0.11458 0.00000
52 15G+3 0.00000 0.00000 0.62300 0.00000 0.79357
53 15G-3 0.00000 0.00000 0.32048 0.00000 -0.09793
54 15G+4 0.03063 0.07627 0.00000 -0.34352 0.00000
55 15G-4 -0.00348 -0.03610 0.00000 0.16907 0.00000
56 2 S 1S -0.00377 -0.01085 0.00000 -0.00352 0.00000
57 2S -0.01036 0.03924 0.00000 0.01802 0.00000
58 3S -0.04762 -0.14027 0.00000 -0.04657 0.00000
59 4S 0.02850 0.63568 0.00000 0.22820 0.00000
60 5S -0.46973 -3.84732 0.00000 -1.45915 0.00000
61 6S -0.12825 -2.08786 0.00000 -0.71516 0.00000
62 7PX 0.01961 0.10841 0.00000 0.06105 0.00000
63 7PY -0.03021 -0.00174 0.00000 -0.00173 0.00000
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66 8PY -0.07416 0.01995 0.00000 0.00293 0.00000
67 8PZ 0.00000 0.00000 0.06431 0.00000 -0.02861
68 9PX -0.21585 -1.07261 0.00000 -0.53348 0.00000
69 9PY 0.14005 0.07822 0.00000 0.04261 0.00000
70 9PZ 0.00000 0.00000 -0.13922 0.00000 0.05458
71 10PX -0.32237 -3.40495 0.00000 -1.03124 0.00000
72 10PY 0.22615 0.28713 0.00000 0.06622 0.00000
73 10PZ 0.00000 0.00000 0.28688 0.00000 -0.05084
74 11PX 0.05319 -0.56670 0.00000 -0.15749 0.00000
75 11PY -0.01739 -0.01377 0.00000 -0.01952 0.00000
76 11PZ 0.00000 0.00000 0.03024 0.00000 -0.01294
77 12D 0 -0.03832 0.58897 0.00000 0.19782 0.00000
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80 12D+2 0.11352 -0.93401 0.00000 -0.29005 0.00000
81 12D-2 0.23655 -0.01637 0.00000 0.09796 0.00000
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84 13D-1 0.00000 0.00000 -0.03861 0.00000 0.08038
85 13D+2 0.06487 -0.81005 0.00000 -0.33991 0.00000
86 13D-2 0.20539 0.15837 0.00000 -0.03039 0.00000
87 14D 0 0.06324 0.12568 0.00000 0.04118 0.00000
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91 14D-2 0.00052 0.04812 0.00000 0.04264 0.00000
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97 15F+3 0.06083 -0.14040 0.00000 -0.00846 0.00000
98 15F-3 0.36633 -0.09052 0.00000 -0.06262 0.00000
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100 16F+1 0.02138 0.09703 0.00000 0.05623 0.00000
101 16F-1 -0.04787 -0.01119 0.00000 0.01395 0.00000
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103 16F-2 0.00000 0.00000 0.01216 0.00000 0.00274
104 16F+3 0.04822 -0.16086 0.00000 -0.05899 0.00000
105 16F-3 0.09904 0.03145 0.00000 -0.01426 0.00000
106 17G 0 0.07735 0.04654 0.00000 -0.00566 0.00000
107 17G+1 0.00000 0.00000 0.00268 0.00000 0.00202
108 17G-1 0.00000 0.00000 0.01625 0.00000 -0.03269
109 17G+2 0.01715 -0.08925 0.00000 -0.03829 0.00000
110 17G-2 -0.07298 0.04125 0.00000 0.03022 0.00000
111 17G+3 0.00000 0.00000 -0.01802 0.00000 -0.02332
112 17G-3 0.00000 0.00000 0.02766 0.00000 -0.01206
113 17G+4 -0.00236 0.11629 0.00000 0.05863 0.00000
114 17G-4 0.13327 -0.08260 0.00000 -0.02669 0.00000
115 3 H 1S -0.01794 0.05145 0.00000 0.04974 0.00000
116 2S -0.01946 -1.00088 0.00000 -0.48078 0.00000
117 3S 0.28572 6.34219 0.00000 2.39201 0.00000
118 4S -0.05531 0.50730 0.00000 0.16789 0.00000
119 5PX 0.09913 0.89484 0.00000 0.31079 0.00000
120 5PY 0.18281 -0.10871 0.00000 -0.06768 0.00000
121 5PZ 0.00000 0.00000 -0.01272 0.00000 0.00033
122 6PX -0.11899 -1.10942 0.00000 -0.37719 0.00000
123 6PY -0.26466 0.11216 0.00000 0.06870 0.00000
124 6PZ 0.00000 0.00000 0.02603 0.00000 0.00703
125 7PX -0.37190 -3.24478 0.00000 -1.25083 0.00000
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130 8D-1 0.00000 0.00000 0.01868 0.00000 0.01205
131 8D+2 -0.34166 -0.89640 0.00000 -0.26498 0.00000
132 8D-2 -0.23525 0.43572 0.00000 0.18915 0.00000
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135 9D-1 0.00000 0.00000 -0.01521 0.00000 -0.01907
136 9D+2 0.48782 1.51092 0.00000 0.49400 0.00000
137 9D-2 0.45333 -0.66739 0.00000 -0.31728 0.00000
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141 10F+2 0.00000 0.00000 0.00310 0.00000 0.01341
142 10F-2 0.00000 0.00000 0.00881 0.00000 0.00388
143 10F+3 -0.16829 -0.30756 0.00000 -0.08997 0.00000
144 10F-3 -0.11590 0.17769 0.00000 0.08105 0.00000
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146 2S 0.05610 -0.50139 0.00000 0.65342 0.00000
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148 4S 0.20655 -0.15904 0.00000 0.12067 0.00000
149 5PX 0.20878 -0.06548 0.00000 0.11529 0.00000
150 5PY 0.80990 -0.07293 0.00000 -0.11495 0.00000
151 5PZ 0.00000 0.00000 0.66244 0.00000 -0.85287
152 6PX -0.39025 -0.04967 0.00000 0.05593 0.00000
153 6PY -1.37079 0.19178 0.00000 0.02913 0.00000
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155 7PX 0.12975 -0.36306 0.00000 0.88696 0.00000
156 7PY -1.08330 0.06816 0.00000 0.26082 0.00000
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160 8D-1 0.00000 0.00000 -0.21365 0.00000 -0.29657
161 8D+2 0.26609 0.01035 0.00000 -0.00320 0.00000
162 8D-2 0.50742 0.01419 0.00000 -0.25202 0.00000
163 9D 0 -0.05761 -0.02129 0.00000 0.23997 0.00000
164 9D+1 0.00000 0.00000 -1.22895 0.00000 1.46090
165 9D-1 0.00000 0.00000 -0.14142 0.00000 -0.17815
166 9D+2 -0.81596 0.14091 0.00000 -0.10103 0.00000
167 9D-2 -1.22387 0.02937 0.00000 0.30191 0.00000
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169 10F+1 0.06100 -0.14630 0.00000 0.41360 0.00000
170 10F-1 0.10589 0.02819 0.00000 -0.16223 0.00000
171 10F+2 0.00000 0.00000 -0.50790 0.00000 0.55333
172 10F-2 0.00000 0.00000 -0.27166 0.00000 -0.34492
173 10F+3 -0.48339 0.14630 0.00000 -0.12959 0.00000
174 10F-3 -0.32709 -0.03849 0.00000 0.06702 0.00000
175 5 H 1S -0.01863 -0.02443 0.23051 0.12360 0.15213
176 2S 0.12419 -0.03661 -0.73141 -0.48017 0.04815
177 3S -1.11984 0.81931 -2.51818 -1.21904 0.22493
178 4S -0.14999 0.12671 -0.13758 -0.02568 -0.01238
179 5PX 0.31130 -0.20432 -0.20236 0.48519 0.31200
180 5PY -0.43403 0.03873 0.06164 0.16564 -0.61608
181 5PZ -0.02360 0.11536 0.20846 -0.22134 -0.38098
182 6PX -0.55993 0.27818 0.34356 -0.57078 -1.03474
183 6PY 0.72835 -0.09009 0.06949 -0.14898 1.33298
184 6PZ 0.06940 -0.18579 -0.08260 0.39900 0.47817
185 7PX 0.01893 0.16800 0.89754 -0.56093 -0.44626
186 7PY 0.85913 -0.20005 -0.10921 -0.30637 0.49043
187 7PZ 0.07185 -0.29269 0.51201 0.89135 0.10228
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197 9D-2 -0.05023 0.00223 0.13570 0.10059 -0.26141
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201 10F+2 -0.27877 0.09470 0.07763 -0.09099 -0.48507
202 10F-2 -0.02261 0.00715 -0.22549 -0.04121 0.09377
203 10F+3 -0.13080 0.08873 0.20921 -0.16617 -0.18757
204 10F-3 -0.15731 -0.01658 0.06379 0.10194 -0.04272
205 6 H 1S -0.01863 -0.02443 -0.23051 0.12360 -0.15213
206 2S 0.12419 -0.03661 0.73141 -0.48017 -0.04815
207 3S -1.11984 0.81931 2.51818 -1.21904 -0.22493
208 4S -0.14999 0.12671 0.13758 -0.02568 0.01238
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211 5PZ 0.02360 -0.11536 0.20846 0.22134 -0.38098
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215 7PX 0.01893 0.16800 -0.89754 -0.56093 0.44626
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219 8D+1 0.14553 -0.08611 0.33921 0.16498 0.32853
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221 8D+2 -0.25422 0.09591 -0.01397 -0.19636 -0.13780
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223 9D 0 0.15095 0.20715 -0.45397 -0.78533 0.37780
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226 9D+2 0.58710 -0.20705 0.34059 0.29359 -0.66434
227 9D-2 -0.05023 0.00223 -0.13570 0.10059 0.26141
228 10F 0 0.05033 0.12782 -0.21364 -0.39575 0.09099
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232 10F-2 0.02261 -0.00715 -0.22549 0.04121 0.09377
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234 10F-3 -0.15731 -0.01658 -0.06379 0.10194 0.04272
221 222 223 224 225
V V V V V
Eigenvalues -- 10.17218 10.20526 10.35534 10.37681 10.56742
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27 11D-2 -2.42143 -0.17299 0.00000 -0.57471 0.11160
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53 15G-3 0.00000 0.00000 0.24337 0.00000 0.00000
54 15G+4 -0.23195 -0.57506 0.00000 -0.36907 0.11224
55 15G-4 -0.38627 -0.36528 0.00000 0.24569 0.15263
56 2 S 1S 0.00065 0.00432 0.00000 0.00371 0.00464
57 2S 0.00715 0.04388 0.00000 0.03418 0.01895
58 3S 0.00653 0.04428 0.00000 0.04759 0.07234
59 4S -0.02417 0.02377 0.00000 0.32409 0.77598
60 5S 0.07695 -0.14706 0.00000 -0.69438 -1.37939
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234 10F-3 0.24052 0.00838 0.08180 -0.04733 0.09814
226 227 228 229 230
V V V V V
Eigenvalues -- 10.62352 10.63111 10.71442 10.89862 11.41804
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136 9D+2 0.00000 0.22406 -1.49105 0.00000 -0.23471
137 9D-2 0.00000 -0.13452 0.38046 0.00000 -0.05842
138 10F 0 0.00023 0.00000 0.00000 -0.00469 0.00000
139 10F+1 0.00000 0.04934 -0.30425 0.00000 -0.00843
140 10F-1 0.00000 -0.03005 0.04194 0.00000 -0.00640
141 10F+2 0.00375 0.00000 0.00000 -0.01022 0.00000
142 10F-2 -0.00522 0.00000 0.00000 0.00627 0.00000
143 10F+3 0.00000 -0.04344 0.39235 0.00000 0.06741
144 10F-3 0.00000 0.05795 -0.16045 0.00000 -0.02184
145 4 H 1S 0.00000 0.14633 0.02452 0.00000 0.84261
146 2S 0.00000 -1.01925 0.33172 0.00000 -4.14433
147 3S 0.00000 0.59092 -0.63908 0.00000 -4.22501
148 4S 0.00000 0.00917 0.00456 0.00000 -0.18727
149 5PX 0.00000 -0.03663 0.24243 0.00000 -0.09345
150 5PY 0.00000 0.49157 0.05090 0.00000 -0.03529
151 5PZ 0.45734 0.00000 0.00000 -0.33818 0.00000
152 6PX 0.00000 -0.56600 -0.19920 0.00000 -2.11979
153 6PY 0.00000 -1.64950 -0.28603 0.00000 0.74527
154 6PZ -1.52273 0.00000 0.00000 1.52639 0.00000
155 7PX 0.00000 0.34373 -0.36002 0.00000 -1.38593
156 7PY 0.00000 -0.29974 -0.03946 0.00000 0.32777
157 7PZ -0.55159 0.00000 0.00000 0.31104 0.00000
158 8D 0 0.00000 -0.08866 -0.09074 0.00000 0.39443
159 8D+1 -0.48032 0.00000 0.00000 0.67307 0.00000
160 8D-1 0.09769 0.00000 0.00000 -0.02849 0.00000
161 8D+2 0.00000 -0.40677 0.07624 0.00000 -0.51554
162 8D-2 0.00000 -0.53848 -0.11748 0.00000 0.32917
163 9D 0 0.00000 -0.02078 0.11797 0.00000 0.05129
164 9D+1 -0.87295 0.00000 0.00000 0.62192 0.00000
165 9D-1 0.15925 0.00000 0.00000 -0.35046 0.00000
166 9D+2 0.00000 -0.21241 -0.27213 0.00000 -0.06008
167 9D-2 0.00000 -0.86987 -0.07957 0.00000 0.05647
168 10F 0 0.34389 0.00000 0.00000 -0.34396 0.00000
169 10F+1 0.00000 -0.04463 0.02193 0.00000 0.05790
170 10F-1 0.00000 0.30633 0.02393 0.00000 -0.07091
171 10F+2 -0.44932 0.00000 0.00000 0.38015 0.00000
172 10F-2 0.18916 0.00000 0.00000 -0.21073 0.00000
173 10F+3 0.00000 -0.34951 -0.09314 0.00000 -0.04713
174 10F-3 0.00000 -0.53288 -0.05105 0.00000 0.02618
175 5 H 1S -0.08016 0.04933 -0.02447 -0.01997 0.83532
176 2S 0.74109 0.47280 0.15326 -0.03122 -4.25766
177 3S -0.85602 -1.49521 -0.16247 0.00477 -4.39773
178 4S -0.01212 -0.08623 -0.12557 -0.00958 -0.23290
179 5PX -0.19770 0.22857 -0.03174 -0.29720 0.05748
180 5PY -0.46041 -0.29520 -0.01045 -0.03250 -0.03306
181 5PZ 0.07359 -0.41093 -0.03736 0.23847 0.12965
182 6PX 0.31986 -1.10643 -0.05366 1.38091 0.93829
183 6PY 1.49813 0.85380 0.03749 0.15934 1.01238
184 6PZ -0.74155 0.69477 -0.03488 -0.88049 1.74236
185 7PX 0.40807 -0.14222 -0.00282 0.25932 0.67818
186 7PY 0.33505 0.34761 0.07836 0.04063 0.48547
187 7PZ 0.20160 0.80489 0.01446 -0.20049 1.15492
188 8D 0 0.40836 -0.09212 0.02725 0.50615 -0.36188
189 8D+1 0.03612 0.31212 0.08648 -0.36954 -0.45279
190 8D-1 -0.35683 -0.22038 -0.00894 -0.00891 -0.39089
191 8D+2 0.26367 0.32749 0.06123 -0.27936 0.01253
192 8D-2 -0.23008 0.02235 -0.00888 -0.11768 -0.20394
193 9D 0 0.46444 -0.59557 -0.00745 0.55200 0.01520
194 9D+1 -0.10699 0.29102 -0.00360 -0.30946 -0.03209
195 9D-1 -0.62465 -0.57344 -0.06312 0.16523 -0.08641
196 9D+2 0.04569 0.40750 -0.02272 -0.20742 0.00518
197 9D-2 -0.45216 -0.08718 0.02811 -0.37228 -0.03128
198 10F 0 -0.41735 0.28026 -0.00079 -0.45354 -0.00263
199 10F+1 -0.10611 -0.07867 -0.02525 0.02889 0.04290
200 10F-1 0.21328 0.33317 0.03980 -0.17625 0.04339
201 10F+2 -0.18609 -0.37632 -0.02162 0.24747 -0.00811
202 10F-2 0.43668 0.12103 0.00635 0.17666 0.07185
203 10F+3 -0.11595 -0.14943 0.00319 0.03254 0.00196
204 10F-3 0.01207 -0.13144 -0.00796 0.14237 -0.03423
205 6 H 1S 0.08016 0.04933 -0.02447 0.01997 0.83532
206 2S -0.74109 0.47280 0.15326 0.03122 -4.25766
207 3S 0.85602 -1.49521 -0.16247 -0.00477 -4.39773
208 4S 0.01212 -0.08623 -0.12557 0.00958 -0.23290
209 5PX 0.19770 0.22857 -0.03174 0.29720 0.05748
210 5PY 0.46041 -0.29520 -0.01045 0.03250 -0.03306
211 5PZ 0.07359 0.41093 0.03736 0.23847 -0.12965
212 6PX -0.31986 -1.10643 -0.05366 -1.38091 0.93829
213 6PY -1.49813 0.85380 0.03749 -0.15934 1.01238
214 6PZ -0.74155 -0.69477 0.03488 -0.88049 -1.74236
215 7PX -0.40807 -0.14222 -0.00282 -0.25932 0.67818
216 7PY -0.33505 0.34761 0.07836 -0.04063 0.48547
217 7PZ 0.20160 -0.80489 -0.01446 -0.20049 -1.15492
218 8D 0 -0.40836 -0.09212 0.02725 -0.50615 -0.36188
219 8D+1 0.03612 -0.31212 -0.08648 -0.36954 0.45279
220 8D-1 -0.35683 0.22038 0.00894 -0.00891 0.39089
221 8D+2 -0.26367 0.32749 0.06123 0.27936 0.01253
222 8D-2 0.23008 0.02235 -0.00888 0.11768 -0.20394
223 9D 0 -0.46444 -0.59557 -0.00745 -0.55200 0.01520
224 9D+1 -0.10699 -0.29102 0.00360 -0.30946 0.03209
225 9D-1 -0.62465 0.57344 0.06312 0.16523 0.08641
226 9D+2 -0.04569 0.40750 -0.02272 0.20742 0.00518
227 9D-2 0.45216 -0.08718 0.02811 0.37228 -0.03128
228 10F 0 -0.41735 -0.28026 0.00079 -0.45354 0.00263
229 10F+1 0.10611 -0.07867 -0.02525 -0.02889 0.04290
230 10F-1 -0.21328 0.33317 0.03980 0.17625 0.04339
231 10F+2 -0.18609 0.37632 0.02162 0.24747 0.00811
232 10F-2 0.43668 -0.12103 -0.00635 0.17666 -0.07185
233 10F+3 0.11595 -0.14943 0.00319 -0.03254 0.00196
234 10F-3 -0.01207 -0.13144 -0.00796 -0.14237 -0.03423
231 232 233 234
V V V V
Eigenvalues -- 12.77909 12.78554 19.80307 26.81778
1 1 C 1S 0.00000 -0.00122 0.09796 2.35160
2 2S 0.00000 -0.00159 0.12499 3.90934
3 3S 0.00000 -0.05091 -0.48634 6.17407
4 4S 0.00000 0.13240 1.25495 -1.33038
5 5S 0.00000 0.03406 0.80516 0.43159
6 6PX 0.00000 -1.17895 -0.00787 0.01343
7 6PY 0.00000 -0.08000 -0.00501 -0.15447
8 6PZ -1.19270 0.00000 0.00000 0.00000
9 7PX 0.00000 4.52766 0.08289 -0.08469
10 7PY 0.00000 0.30677 0.39474 0.96132
11 7PZ 4.58466 0.00000 0.00000 0.00000
12 8PX 0.00000 6.85631 0.40816 -0.05424
13 8PY 0.00000 0.39525 -3.97432 2.01198
14 8PZ 6.96003 0.00000 0.00000 0.00000
15 9PX 0.00000 0.79585 0.09459 0.01996
16 9PY 0.00000 0.01031 -0.74547 0.31629
17 9PZ 0.84050 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.17424 0.06784 0.06063
19 10D+1 0.18839 0.00000 0.00000 0.00000
20 10D-1 0.20305 0.00000 0.00000 0.00000
21 10D+2 0.00000 -0.11963 0.10020 0.07849
22 10D-2 0.00000 0.16086 -0.00309 0.01617
23 11D 0 0.00000 3.32111 -0.07663 0.41979
24 11D+1 3.55362 0.00000 0.00000 0.00000
25 11D-1 2.60197 0.00000 0.00000 0.00000
26 11D+2 0.00000 -2.17166 -0.30338 0.77727
27 11D-2 0.00000 2.13501 0.10186 0.06043
28 12D 0 0.00000 1.32104 -0.50404 0.16869
29 12D+1 1.46664 0.00000 0.00000 0.00000
30 12D-1 0.98084 0.00000 0.00000 0.00000
31 12D+2 0.00000 -0.89209 -0.84706 0.43095
32 12D-2 0.00000 0.82354 0.07311 0.01878
33 13F 0 0.22605 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.03981 0.05707 0.51594
35 13F-1 0.00000 0.67864 0.06871 0.25549
36 13F+2 0.12380 0.00000 0.00000 0.00000
37 13F-2 0.85071 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.38530 -0.00848 -0.18472
39 13F-3 0.00000 -0.45747 0.06015 0.24408
40 14F 0 0.19101 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.03027 0.20575 -0.32441
42 14F-1 0.00000 0.89016 -0.02992 -0.45467
43 14F+2 0.07373 0.00000 0.00000 0.00000
44 14F-2 1.07471 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.40033 -0.03805 0.13804
46 14F-3 0.00000 -0.59087 -0.05528 -0.42896
47 15G 0 0.00000 -0.19678 0.04295 -0.03359
48 15G+1 0.25971 0.00000 0.00000 0.00000
49 15G-1 0.29463 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.16394 0.04633 -0.05439
51 15G-2 0.00000 0.14179 -0.04186 0.02968
52 15G+3 -0.14588 0.00000 0.00000 0.00000
53 15G-3 0.19582 0.00000 0.00000 0.00000
54 15G+4 0.00000 -0.10388 0.05942 -0.05956
55 15G-4 0.00000 0.30684 0.03195 -0.02004
56 2 S 1S 0.00000 -0.00100 0.68834 -0.05190
57 2S 0.00000 -0.00953 4.32561 -0.28875
58 3S 0.00000 -0.00884 7.13426 -0.56225
59 4S 0.00000 0.03223 7.96250 -1.34366
60 5S 0.00000 -0.04290 -7.01283 1.56389
61 6S 0.00000 0.01222 -2.50704 1.23006
62 7PX 0.00000 -0.00339 -0.15154 0.01105
63 7PY 0.00000 0.00507 -0.05659 -0.02506
64 7PZ 0.00185 0.00000 0.00000 0.00000
65 8PX 0.00000 -0.00952 -0.31630 0.02511
66 8PY 0.00000 0.01433 -0.11538 -0.07687
67 8PZ 0.00436 0.00000 0.00000 0.00000
68 9PX 0.00000 0.02121 1.25924 -0.06536
69 9PY 0.00000 -0.02643 0.80652 -0.19994
70 9PZ -0.01502 0.00000 0.00000 0.00000
71 10PX 0.00000 0.01550 -2.47343 0.02013
72 10PY 0.00000 -0.02431 -3.14699 2.07053
73 10PZ 0.00581 0.00000 0.00000 0.00000
74 11PX 0.00000 -0.02691 -0.10566 -0.00055
75 11PY 0.00000 -0.02089 -0.34134 0.34327
76 11PZ -0.07604 0.00000 0.00000 0.00000
77 12D 0 0.00000 0.00269 1.21017 -0.41306
78 12D+1 0.00830 0.00000 0.00000 0.00000
79 12D-1 -0.02281 0.00000 0.00000 0.00000
80 12D+2 0.00000 -0.00541 0.18352 -0.74104
81 12D-2 0.00000 0.01349 0.30643 0.12643
82 13D 0 0.00000 0.02713 0.44243 -0.32347
83 13D+1 0.01951 0.00000 0.00000 0.00000
84 13D-1 0.00532 0.00000 0.00000 0.00000
85 13D+2 0.00000 0.01298 0.52190 -0.58707
86 13D-2 0.00000 0.03618 -0.01244 0.01549
87 14D 0 0.00000 -0.01136 -0.27714 0.09766
88 14D+1 -0.00938 0.00000 0.00000 0.00000
89 14D-1 -0.00855 0.00000 0.00000 0.00000
90 14D+2 0.00000 0.00660 -0.05747 0.15557
91 14D-2 0.00000 -0.01438 -0.03993 -0.00286
92 15F 0 -0.01250 0.00000 0.00000 0.00000
93 15F+1 0.00000 -0.00475 0.36189 0.03117
94 15F-1 0.00000 0.03458 0.42035 -0.31955
95 15F+2 0.00606 0.00000 0.00000 0.00000
96 15F-2 0.04216 0.00000 0.00000 0.00000
97 15F+3 0.00000 -0.05167 -0.47782 -0.07223
98 15F-3 0.00000 -0.03330 0.70860 -0.30918
99 16F 0 0.00076 0.00000 0.00000 0.00000
100 16F+1 0.00000 -0.00398 -0.14761 0.00132
101 16F-1 0.00000 0.00968 0.00137 -0.06063
102 16F+2 -0.00360 0.00000 0.00000 0.00000
103 16F-2 0.00590 0.00000 0.00000 0.00000
104 16F+3 0.00000 -0.00375 0.18449 0.00258
105 16F-3 0.00000 0.01211 -0.07728 -0.07896
106 17G 0 0.00000 -0.02819 -0.10580 0.05555
107 17G+1 -0.01841 0.00000 0.00000 0.00000
108 17G-1 -0.01799 0.00000 0.00000 0.00000
109 17G+2 0.00000 -0.02082 -0.05748 0.09052
110 17G-2 0.00000 -0.00866 -0.01641 0.01469
111 17G+3 -0.03785 0.00000 0.00000 0.00000
112 17G-3 -0.00947 0.00000 0.00000 0.00000
113 17G+4 0.00000 0.01566 -0.18138 0.07471
114 17G-4 0.00000 -0.03104 0.01014 -0.00469
115 3 H 1S 0.00000 -0.01311 0.07956 -0.02554
116 2S 0.00000 0.04938 0.16550 0.10749
117 3S 0.00000 -0.04149 2.50323 -0.00154
118 4S 0.00000 -0.05818 0.06048 -0.00589
119 5PX 0.00000 -0.00073 -0.19047 0.00763
120 5PY 0.00000 -0.00749 -0.00424 0.00256
121 5PZ 0.00678 0.00000 0.00000 0.00000
122 6PX 0.00000 -0.00713 0.22652 -0.04483
123 6PY 0.00000 0.04075 0.03060 0.02291
124 6PZ -0.00904 0.00000 0.00000 0.00000
125 7PX 0.00000 0.04210 -0.92568 -0.00114
126 7PY 0.00000 -0.03575 0.06912 -0.13928
127 7PZ -0.01918 0.00000 0.00000 0.00000
128 8D 0 0.00000 -0.01540 0.00801 -0.01612
129 8D+1 -0.00259 0.00000 0.00000 0.00000
130 8D-1 0.00550 0.00000 0.00000 0.00000
131 8D+2 0.00000 -0.01000 -0.00069 -0.01012
132 8D-2 0.00000 -0.01926 0.00399 -0.02129
133 9D 0 0.00000 0.02595 0.16128 0.02281
134 9D+1 0.00501 0.00000 0.00000 0.00000
135 9D-1 -0.01781 0.00000 0.00000 0.00000
136 9D+2 0.00000 0.00099 -0.30430 0.06032
137 9D-2 0.00000 0.02606 0.05061 0.04057
138 10F 0 0.00100 0.00000 0.00000 0.00000
139 10F+1 0.00000 -0.00518 -0.18093 0.00696
140 10F-1 0.00000 0.01248 0.01600 0.00419
141 10F+2 0.00368 0.00000 0.00000 0.00000
142 10F-2 0.00087 0.00000 0.00000 0.00000
143 10F+3 0.00000 -0.00928 0.21085 -0.01839
144 10F-3 0.00000 -0.00211 -0.08166 0.01168
145 4 H 1S 0.00000 -1.39232 0.03103 0.25169
146 2S 0.00000 4.76324 -0.11763 -0.19565
147 3S 0.00000 7.21438 1.28131 -1.38460
148 4S 0.00000 0.22319 0.17347 -0.11857
149 5PX 0.00000 -0.52441 -0.02169 0.24079
150 5PY 0.00000 0.11394 -0.10725 -0.06237
151 5PZ -0.14138 0.00000 0.00000 0.00000
152 6PX 0.00000 4.17102 0.07772 -0.99848
153 6PY 0.00000 -1.02690 0.31646 0.25207
154 6PZ 0.41328 0.00000 0.00000 0.00000
155 7PX 0.00000 2.59344 0.58434 -0.65860
156 7PY 0.00000 -0.76532 0.02773 0.27407
157 7PZ 0.11378 0.00000 0.00000 0.00000
158 8D 0 0.00000 -0.42811 0.00054 0.07317
159 8D+1 0.02535 0.00000 0.00000 0.00000
160 8D-1 0.00442 0.00000 0.00000 0.00000
161 8D+2 0.00000 0.67544 -0.03321 -0.13375
162 8D-2 0.00000 -0.37822 -0.00261 0.06992
163 9D 0 0.00000 -0.75177 0.05489 0.42866
164 9D+1 0.28420 0.00000 0.00000 0.00000
165 9D-1 -0.00127 0.00000 0.00000 0.00000
166 9D+2 0.00000 1.11447 0.21574 -0.55438
167 9D-2 0.00000 -0.61751 0.15292 0.39105
168 10F 0 -0.05015 0.00000 0.00000 0.00000
169 10F+1 0.00000 -0.38490 0.03924 0.24120
170 10F-1 0.00000 0.07575 -0.00742 -0.03665
171 10F+2 0.08821 0.00000 0.00000 0.00000
172 10F-2 0.00701 0.00000 0.00000 0.00000
173 10F+3 0.00000 0.35379 0.04257 -0.18661
174 10F-3 0.00000 -0.36099 0.01082 0.23379
175 5 H 1S 1.20914 0.70973 0.03753 0.24491
176 2S -4.13764 -2.44813 -0.06403 -0.11307
177 3S -6.23835 -3.62921 0.50962 -1.38546
178 4S -0.19658 -0.09450 0.02107 -0.14996
179 5PX -0.14329 -0.22984 0.00863 -0.10690
180 5PY -0.13930 -0.09040 -0.09913 -0.08734
181 5PZ -0.42522 -0.16419 -0.00378 -0.21171
182 6PX 1.48079 1.29506 -0.01395 0.43295
183 6PY 1.22133 0.74135 0.28737 0.34059
184 6PZ 3.19810 1.63498 0.02701 0.84578
185 7PX 0.95999 0.67451 -0.10883 0.26257
186 7PY 0.87139 0.50937 0.16436 0.35332
187 7PZ 1.92651 1.05558 -0.16945 0.59724
188 8D 0 -0.41496 -0.22406 -0.02784 -0.09144
189 8D+1 -0.48258 -0.29490 -0.00839 -0.10302
190 8D-1 -0.38198 -0.22341 0.00216 -0.07862
191 8D+2 -0.06127 -0.04759 -0.04082 -0.02522
192 8D-2 -0.20978 -0.12144 0.00529 -0.04427
193 9D 0 -0.77589 -0.19799 0.08771 -0.40329
194 9D+1 -0.73868 -0.60423 -0.02946 -0.48835
195 9D-1 -0.62061 -0.36207 -0.15434 -0.43520
196 9D+2 -0.01544 -0.15315 0.20766 0.01668
197 9D-2 -0.31441 -0.22154 -0.09143 -0.23013
198 10F 0 0.13164 -0.02481 -0.01986 0.05315
199 10F+1 0.35891 0.22006 0.03225 0.25055
200 10F-1 0.28838 0.16449 0.00584 0.20526
201 10F+2 0.04259 0.07482 -0.03041 0.02240
202 10F-2 0.25959 0.15734 0.02341 0.17930
203 10F+3 -0.05508 0.00360 -0.03147 -0.04647
204 10F-3 0.08138 0.05895 -0.01204 0.06569
205 6 H 1S -1.20914 0.70973 0.03753 0.24491
206 2S 4.13764 -2.44813 -0.06403 -0.11307
207 3S 6.23835 -3.62921 0.50962 -1.38546
208 4S 0.19658 -0.09450 0.02107 -0.14996
209 5PX 0.14329 -0.22984 0.00863 -0.10690
210 5PY 0.13930 -0.09040 -0.09913 -0.08734
211 5PZ -0.42522 0.16419 0.00378 0.21171
212 6PX -1.48079 1.29506 -0.01395 0.43295
213 6PY -1.22133 0.74135 0.28737 0.34059
214 6PZ 3.19810 -1.63498 -0.02701 -0.84578
215 7PX -0.95999 0.67451 -0.10883 0.26257
216 7PY -0.87139 0.50937 0.16436 0.35332
217 7PZ 1.92651 -1.05558 0.16945 -0.59724
218 8D 0 0.41496 -0.22406 -0.02784 -0.09144
219 8D+1 -0.48258 0.29490 0.00839 0.10302
220 8D-1 -0.38198 0.22341 -0.00216 0.07862
221 8D+2 0.06127 -0.04759 -0.04082 -0.02522
222 8D-2 0.20978 -0.12144 0.00529 -0.04427
223 9D 0 0.77589 -0.19799 0.08771 -0.40329
224 9D+1 -0.73868 0.60423 0.02946 0.48835
225 9D-1 -0.62061 0.36207 0.15434 0.43520
226 9D+2 0.01544 -0.15315 0.20766 0.01668
227 9D-2 0.31441 -0.22154 -0.09143 -0.23013
228 10F 0 0.13164 0.02481 0.01986 -0.05315
229 10F+1 -0.35891 0.22006 0.03225 0.25055
230 10F-1 -0.28838 0.16449 0.00584 0.20526
231 10F+2 0.04259 -0.07482 0.03041 -0.02240
232 10F-2 0.25959 -0.15734 -0.02341 -0.17930
233 10F+3 0.05508 0.00360 -0.03147 -0.04647
234 10F-3 -0.08138 0.05895 -0.01204 0.06569
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 0.40516
2 2S -0.27534 0.19834
3 3S -0.00894 0.02638 0.03722
4 4S -0.05484 0.08306 0.08309 0.19851
5 5S -0.01356 0.02122 0.02133 0.05408 0.01695
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221 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
222 8D-2 0.00000 0.00000 0.00000 0.00000 0.00004
223 9D 0 0.00000 0.00000 0.00000 0.00000 0.00018
224 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00021
225 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00019
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00005
227 9D-2 0.00000 0.00000 0.00000 0.00000 0.00009
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00001
229 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00004
230 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00003
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00001
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00003
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00001
206 207 208 209 210
206 2S 0.03700
207 3S 0.05036 0.06979
208 4S 0.01588 0.02324 0.00923
209 5PX -0.00041 -0.00054 -0.00015 0.00001
210 5PY -0.00033 -0.00041 -0.00010 0.00000 0.00001
211 5PZ 0.00079 0.00103 0.00029 -0.00001 -0.00001
212 6PX -0.00173 -0.00240 -0.00076 0.00003 0.00001
213 6PY -0.00150 -0.00194 -0.00051 0.00001 0.00002
214 6PZ 0.00314 0.00429 0.00134 -0.00003 -0.00002
215 7PX -0.00123 -0.00180 -0.00062 0.00003 0.00000
216 7PY -0.00053 -0.00061 -0.00010 0.00001 0.00001
217 7PZ 0.00263 0.00376 0.00134 -0.00002 -0.00001
218 8D 0 0.00017 0.00023 0.00007 0.00000 0.00000
219 8D+1 -0.00022 -0.00030 -0.00009 0.00000 0.00000
220 8D-1 -0.00018 -0.00024 -0.00007 0.00000 0.00000
221 8D+2 0.00000 0.00001 0.00001 0.00000 0.00000
222 8D-2 0.00010 0.00013 0.00004 0.00000 0.00000
223 9D 0 0.00048 0.00068 0.00024 0.00000 0.00000
224 9D+1 -0.00055 -0.00077 -0.00026 0.00001 0.00000
225 9D-1 -0.00049 -0.00066 -0.00020 0.00000 0.00001
226 9D+2 0.00014 0.00021 0.00009 0.00000 0.00000
227 9D-2 0.00024 0.00033 0.00010 0.00000 0.00000
228 10F 0 0.00003 0.00004 0.00001 0.00000 0.00000
229 10F+1 -0.00011 -0.00016 -0.00005 0.00000 0.00000
230 10F-1 -0.00009 -0.00012 -0.00004 0.00000 0.00000
231 10F+2 0.00002 0.00003 0.00001 0.00000 0.00000
232 10F-2 0.00007 0.00010 0.00003 0.00000 0.00000
233 10F+3 0.00001 0.00001 0.00000 0.00000 0.00000
234 10F-3 -0.00004 -0.00005 -0.00002 0.00000 0.00000
211 212 213 214 215
211 5PZ 0.00002
212 6PX -0.00003 0.00011
213 6PY -0.00003 0.00006 0.00010
214 6PZ 0.00007 -0.00014 -0.00012 0.00028
215 7PX -0.00002 0.00011 0.00003 -0.00009 0.00014
216 7PY -0.00001 0.00002 0.00006 -0.00003 0.00000
217 7PZ 0.00006 -0.00012 -0.00006 0.00025 -0.00009
218 8D 0 0.00000 -0.00001 -0.00001 0.00002 0.00000
219 8D+1 0.00000 0.00001 0.00001 -0.00002 0.00001
220 8D-1 0.00000 0.00001 0.00001 -0.00001 0.00000
221 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
222 8D-2 0.00000 -0.00001 -0.00001 0.00001 0.00000
223 9D 0 0.00001 -0.00002 -0.00001 0.00005 -0.00001
224 9D+1 -0.00001 0.00003 0.00002 -0.00005 0.00003
225 9D-1 -0.00001 0.00002 0.00003 -0.00004 0.00001
226 9D+2 0.00000 -0.00001 0.00000 0.00001 -0.00002
227 9D-2 0.00000 -0.00001 -0.00001 0.00002 -0.00001
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
229 10F+1 0.00000 0.00001 0.00000 -0.00001 0.00000
230 10F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
232 10F-2 0.00000 0.00000 0.00000 0.00001 0.00000
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
216 217 218 219 220
216 7PY 0.00006
217 7PZ 0.00001 0.00029
218 8D 0 0.00000 0.00002 0.00000
219 8D+1 0.00000 -0.00001 0.00000 0.00000
220 8D-1 0.00001 -0.00001 0.00000 0.00000 0.00000
221 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
222 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
223 9D 0 0.00000 0.00005 0.00000 0.00000 0.00000
224 9D+1 0.00000 -0.00004 0.00000 0.00000 0.00000
225 9D-1 0.00002 -0.00003 0.00000 0.00000 0.00000
226 9D+2 0.00001 0.00002 0.00000 0.00000 0.00000
227 9D-2 -0.00001 0.00001 0.00000 0.00000 0.00000
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
229 10F+1 0.00000 -0.00001 0.00000 0.00000 0.00000
230 10F-1 0.00000 -0.00001 0.00000 0.00000 0.00000
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
221 222 223 224 225
221 8D+2 0.00000
222 8D-2 0.00000 0.00000
223 9D 0 0.00000 0.00000 0.00001
224 9D+1 0.00000 0.00000 -0.00001 0.00001
225 9D-1 0.00000 0.00000 0.00000 0.00001 0.00001
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
227 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
229 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
226 227 228 229 230
226 9D+2 0.00000
227 9D-2 0.00000 0.00000
228 10F 0 0.00000 0.00000 0.00000
229 10F+1 0.00000 0.00000 0.00000 0.00000
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
231 232 233 234
231 10F+2 0.00000
232 10F-2 0.00000 0.00000
233 10F+3 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 0.40516
2 2S -0.27534 0.19834
3 3S -0.00894 0.02638 0.03722
4 4S -0.05484 0.08306 0.08309 0.19851
5 5S -0.01356 0.02122 0.02133 0.05408 0.01695
6 6PX -0.00003 0.00006 -0.00004 0.00121 0.00221
7 6PY -0.00134 0.00182 0.00326 -0.00238 -0.00322
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX -0.00010 0.00018 -0.00001 0.00253 0.00431
10 7PY -0.00159 0.00293 0.00647 -0.00443 -0.00616
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX -0.00005 0.00017 -0.00009 0.00341 0.00544
13 8PY -0.00054 0.00095 0.00512 -0.01360 -0.01051
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX -0.00035 0.00056 0.00041 0.00267 0.00253
16 9PY -0.00043 0.00074 0.00225 -0.00387 -0.00399
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 -0.00012 0.00020 0.00025 0.00035 0.00013
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 -0.00018 0.00029 0.00038 0.00043 -0.00003
22 10D-2 -0.00002 0.00003 0.00004 0.00010 0.00009
23 11D 0 -0.00003 0.00014 0.00041 -0.00018 -0.00009
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00002 0.00010 0.00057 -0.00101 -0.00090
27 11D-2 -0.00009 0.00016 0.00016 0.00047 0.00028
28 12D 0 0.00007 -0.00018 -0.00001 -0.00121 -0.00034
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 -0.00014 0.00021 0.00060 -0.00106 -0.00100
32 12D-2 0.00002 -0.00006 -0.00013 -0.00012 -0.00001
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 -0.00011 0.00030 0.00043 0.00090 0.00022
35 13F-1 -0.00006 0.00018 0.00025 0.00064 0.00019
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00004 -0.00010 -0.00015 -0.00031 -0.00006
39 13F-3 -0.00006 0.00018 0.00025 0.00065 0.00018
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 -0.00088 0.00135 0.00137 0.00323 0.00085
42 14F-1 -0.00083 0.00126 0.00119 0.00333 0.00098
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00033 -0.00051 -0.00053 -0.00127 -0.00037
46 14F-3 -0.00086 0.00130 0.00120 0.00345 0.00106
47 15G 0 -0.00005 0.00007 0.00006 0.00020 0.00006
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 -0.00005 0.00006 0.00004 0.00021 0.00009
51 15G-2 -0.00009 0.00019 0.00023 0.00054 0.00014
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 -0.00008 0.00013 0.00011 0.00039 0.00013
55 15G-4 0.00003 -0.00006 -0.00008 -0.00016 -0.00002
56 2 S 1S -0.00024 0.00033 0.00010 0.00077 -0.00160
57 2S 0.00041 -0.00053 0.00001 -0.00134 0.00323
58 3S -0.00099 0.00111 -0.00075 0.00286 -0.00984
59 4S -0.00029 -0.00006 -0.00140 -0.00077 -0.00692
60 5S -0.00075 0.00071 -0.00235 0.00294 -0.01545
61 6S 0.00389 -0.00632 -0.00704 -0.01891 -0.01332
62 7PX 0.00003 -0.00011 -0.00065 0.00017 0.00205
63 7PY 0.00669 -0.01085 -0.00949 -0.03603 -0.01487
64 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 8PX -0.00002 0.00005 0.00008 0.00007 0.00007
66 8PY 0.00010 -0.00017 -0.00026 -0.00018 0.00011
67 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 9PX -0.00001 0.00016 0.00122 -0.00098 -0.00287
69 9PY -0.00909 0.01453 0.01177 0.05072 0.02201
70 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
71 10PX -0.00122 0.00188 0.00288 0.00350 -0.00124
72 10PY -0.00900 0.01516 0.01222 0.05749 0.02602
73 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
74 11PX -0.00094 0.00152 0.00166 0.00476 0.00143
75 11PY -0.00193 0.00323 0.00213 0.01473 0.00760
76 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 12D 0 0.00068 -0.00119 -0.00120 -0.00395 -0.00148
78 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
79 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
80 12D+2 0.00058 -0.00129 -0.00121 -0.00554 -0.00259
81 12D-2 -0.00002 0.00006 -0.00001 0.00058 0.00046
82 13D 0 0.00074 -0.00126 -0.00121 -0.00394 -0.00102
83 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
84 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
85 13D+2 0.00147 -0.00255 -0.00225 -0.00888 -0.00396
86 13D-2 -0.00008 0.00014 0.00008 0.00074 0.00070
87 14D 0 0.00054 -0.00085 -0.00080 -0.00252 -0.00072
88 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
89 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
90 14D+2 0.00121 -0.00190 -0.00156 -0.00621 -0.00278
91 14D-2 -0.00009 0.00014 0.00008 0.00061 0.00047
92 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
93 15F+1 0.00006 -0.00009 -0.00008 -0.00021 0.00002
94 15F-1 0.00015 -0.00033 -0.00033 -0.00131 -0.00048
95 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
96 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
97 15F+3 -0.00014 0.00018 0.00014 0.00038 -0.00001
98 15F-3 0.00012 -0.00029 -0.00032 -0.00115 -0.00031
99 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
100 16F+1 -0.00002 0.00004 0.00002 0.00018 0.00018
101 16F-1 0.00025 -0.00042 -0.00037 -0.00137 -0.00052
102 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
103 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
104 16F+3 0.00002 -0.00004 -0.00002 -0.00021 -0.00026
105 16F-3 0.00027 -0.00044 -0.00041 -0.00136 -0.00041
106 17G 0 -0.00005 0.00009 0.00009 0.00029 0.00007
107 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
108 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
109 17G+2 -0.00005 0.00009 0.00009 0.00035 0.00014
110 17G-2 -0.00001 0.00001 0.00001 0.00002 -0.00001
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
112 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
113 17G+4 -0.00008 0.00014 0.00012 0.00044 0.00011
114 17G-4 0.00000 0.00000 0.00000 -0.00002 0.00000
115 3 H 1S 0.00036 -0.00057 -0.00030 -0.00251 -0.00250
116 2S 0.00110 -0.00177 -0.00101 -0.00747 -0.00696
117 3S 0.00248 -0.00351 -0.00175 -0.01320 -0.01067
118 4S 0.00066 -0.00098 -0.00022 -0.00481 -0.00354
119 5PX -0.00002 0.00004 0.00004 0.00019 0.00020
120 5PY -0.00002 0.00004 0.00003 0.00016 0.00006
121 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
122 6PX -0.00022 0.00033 0.00023 0.00116 0.00093
123 6PY -0.00017 0.00027 0.00023 0.00094 0.00037
124 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
125 7PX -0.00060 0.00080 0.00053 0.00238 0.00149
126 7PY -0.00012 0.00022 0.00017 0.00101 0.00045
127 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
128 8D 0 -0.00001 0.00001 0.00001 0.00005 0.00004
129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
131 8D+2 0.00002 -0.00003 -0.00002 -0.00011 -0.00008
132 8D-2 0.00001 -0.00002 -0.00001 -0.00006 -0.00002
133 9D 0 -0.00001 0.00000 -0.00002 0.00001 0.00006
134 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
135 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
136 9D+2 0.00011 -0.00014 -0.00010 -0.00041 -0.00024
137 9D-2 0.00006 -0.00010 -0.00009 -0.00038 -0.00015
138 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
139 10F+1 -0.00001 0.00002 0.00002 0.00005 0.00001
140 10F-1 0.00000 -0.00001 -0.00001 -0.00003 -0.00001
141 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
142 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
143 10F+3 -0.00001 0.00001 0.00001 0.00002 0.00001
144 10F-3 -0.00001 0.00002 0.00001 0.00006 0.00003
145 4 H 1S -0.00356 0.00580 0.00652 0.01264 0.00183
146 2S -0.00843 0.01373 0.01559 0.02935 0.00371
147 3S -0.00783 0.01372 0.01675 0.02879 0.00165
148 4S -0.00082 0.00135 0.00203 0.00078 -0.00200
149 5PX -0.00036 0.00060 0.00068 0.00139 0.00027
150 5PY 0.00010 -0.00017 -0.00016 -0.00048 -0.00014
151 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
152 6PX -0.00089 0.00143 0.00162 0.00294 0.00035
153 6PY 0.00022 -0.00036 -0.00033 -0.00111 -0.00028
154 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
155 7PX -0.00007 0.00054 0.00103 0.00141 -0.00008
156 7PY 0.00005 -0.00019 -0.00019 -0.00106 -0.00044
157 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
158 8D 0 0.00003 -0.00007 -0.00008 -0.00018 -0.00003
159 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
160 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
161 8D+2 -0.00005 0.00010 0.00013 0.00022 0.00003
162 8D-2 0.00003 -0.00006 -0.00007 -0.00018 -0.00004
163 9D 0 0.00012 -0.00017 -0.00018 -0.00034 -0.00004
164 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
165 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
166 9D+2 -0.00018 0.00027 0.00029 0.00047 0.00003
167 9D-2 0.00008 -0.00013 -0.00012 -0.00036 -0.00008
168 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
169 10F+1 0.00000 -0.00002 -0.00003 -0.00006 -0.00001
170 10F-1 0.00001 -0.00001 0.00000 -0.00001 -0.00001
171 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
172 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
173 10F+3 -0.00001 0.00003 0.00004 0.00004 0.00000
174 10F-3 0.00000 -0.00001 -0.00003 -0.00007 -0.00001
175 5 H 1S -0.00364 0.00594 0.00665 0.01360 0.00351
176 2S -0.00868 0.01413 0.01593 0.03195 0.00823
177 3S -0.00814 0.01426 0.01732 0.03184 0.00750
178 4S -0.00056 0.00094 0.00149 0.00033 -0.00052
179 5PX 0.00017 -0.00028 -0.00032 -0.00065 -0.00014
180 5PY 0.00014 -0.00022 -0.00022 -0.00062 -0.00021
181 5PZ 0.00031 -0.00053 -0.00059 -0.00126 -0.00033
182 6PX 0.00040 -0.00063 -0.00072 -0.00124 -0.00021
183 6PY 0.00031 -0.00050 -0.00050 -0.00146 -0.00051
184 6PZ 0.00077 -0.00122 -0.00138 -0.00254 -0.00061
185 7PX 0.00005 -0.00028 -0.00053 -0.00061 0.00011
186 7PY -0.00004 -0.00009 -0.00014 -0.00080 -0.00034
187 7PZ 0.00005 -0.00044 -0.00090 -0.00098 -0.00005
188 8D 0 -0.00004 0.00007 0.00009 0.00017 0.00004
189 8D+1 -0.00005 0.00009 0.00011 0.00021 0.00005
190 8D-1 -0.00004 0.00007 0.00008 0.00021 0.00007
191 8D+2 -0.00001 0.00001 0.00001 -0.00001 -0.00002
192 8D-2 -0.00002 0.00004 0.00004 0.00011 0.00003
193 9D 0 -0.00012 0.00017 0.00019 0.00025 0.00005
194 9D+1 -0.00014 0.00020 0.00021 0.00033 0.00004
195 9D-1 -0.00008 0.00012 0.00012 0.00030 0.00009
196 9D+2 -0.00002 0.00003 0.00005 0.00000 -0.00002
197 9D-2 -0.00005 0.00007 0.00007 0.00018 0.00004
198 10F 0 0.00001 -0.00001 -0.00001 0.00000 0.00000
199 10F+1 0.00001 -0.00002 -0.00003 -0.00005 -0.00001
200 10F-1 0.00000 -0.00001 -0.00002 -0.00005 -0.00002
201 10F+2 0.00001 -0.00001 -0.00001 0.00001 0.00001
202 10F-2 -0.00001 0.00000 -0.00001 -0.00003 -0.00001
203 10F+3 0.00000 0.00000 0.00000 0.00002 0.00001
204 10F-3 0.00001 -0.00002 -0.00002 -0.00004 -0.00001
205 6 H 1S -0.00364 0.00594 0.00665 0.01360 0.00351
206 2S -0.00868 0.01413 0.01593 0.03195 0.00823
207 3S -0.00814 0.01426 0.01732 0.03184 0.00750
208 4S -0.00056 0.00094 0.00149 0.00033 -0.00052
209 5PX 0.00017 -0.00028 -0.00032 -0.00065 -0.00014
210 5PY 0.00014 -0.00022 -0.00022 -0.00062 -0.00021
211 5PZ -0.00031 0.00053 0.00059 0.00126 0.00033
212 6PX 0.00040 -0.00063 -0.00072 -0.00124 -0.00021
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215 7PX -0.00007 -0.00002 0.00000 0.00001 0.00001
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205 6 H 1S 0.00000 -0.00002 0.00006 -0.00006 -0.00006
206 2S -0.00001 -0.00005 0.00017 -0.00017 -0.00017
207 3S -0.00001 -0.00008 0.00024 -0.00024 -0.00026
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210 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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213 6PY 0.00000 0.00000 0.00000 0.00002 0.00001
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215 7PX 0.00000 0.00000 0.00000 0.00001 0.00003
216 7PY 0.00000 0.00000 0.00001 0.00002 0.00001
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223 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
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205 6 H 1S -0.00002 -0.00008 -0.00002 0.00001 0.00001
206 2S -0.00005 -0.00021 -0.00004 0.00003 0.00002
207 3S -0.00006 -0.00029 -0.00006 0.00004 0.00003
208 4S -0.00002 -0.00009 -0.00002 0.00002 0.00001
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210 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
211 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
212 6PX 0.00000 0.00001 0.00000 0.00000 0.00000
213 6PY 0.00001 0.00001 0.00000 0.00000 0.00000
214 6PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
215 7PX -0.00001 0.00001 0.00000 0.00000 0.00000
216 7PY 0.00001 0.00001 0.00000 0.00000 0.00000
217 7PZ 0.00001 -0.00001 -0.00001 0.00000 0.00000
218 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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220 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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222 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
223 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
224 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
225 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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229 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
201 202 203 204 205
201 10F+2 0.00000
202 10F-2 0.00000 0.00000
203 10F+3 0.00000 0.00000 0.00000
204 10F-3 0.00000 0.00000 0.00000 0.00000
205 6 H 1S 0.00000 0.00002 0.00000 0.00001 0.00534
206 2S 0.00000 0.00005 -0.00001 0.00003 0.01404
207 3S 0.00000 0.00007 -0.00002 0.00004 0.01902
208 4S 0.00000 0.00002 0.00000 0.00001 0.00592
209 5PX 0.00000 0.00000 0.00000 0.00000 -0.00016
210 5PY 0.00000 0.00000 0.00000 0.00000 -0.00013
211 5PZ 0.00000 0.00000 0.00000 0.00000 0.00030
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213 6PY 0.00000 0.00000 0.00000 0.00000 -0.00057
214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00119
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216 7PY 0.00000 0.00000 0.00000 0.00000 -0.00020
217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00098
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220 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00007
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222 8D-2 0.00000 0.00000 0.00000 0.00000 0.00004
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224 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00021
225 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00019
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00005
227 9D-2 0.00000 0.00000 0.00000 0.00000 0.00009
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232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00003
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00001
206 207 208 209 210
206 2S 0.03700
207 3S 0.05036 0.06979
208 4S 0.01588 0.02324 0.00923
209 5PX -0.00041 -0.00054 -0.00015 0.00001
210 5PY -0.00033 -0.00041 -0.00010 0.00000 0.00001
211 5PZ 0.00079 0.00103 0.00029 -0.00001 -0.00001
212 6PX -0.00173 -0.00240 -0.00076 0.00003 0.00001
213 6PY -0.00150 -0.00194 -0.00051 0.00001 0.00002
214 6PZ 0.00314 0.00429 0.00134 -0.00003 -0.00002
215 7PX -0.00123 -0.00180 -0.00062 0.00003 0.00000
216 7PY -0.00053 -0.00061 -0.00010 0.00001 0.00001
217 7PZ 0.00263 0.00376 0.00134 -0.00002 -0.00001
218 8D 0 0.00017 0.00023 0.00007 0.00000 0.00000
219 8D+1 -0.00022 -0.00030 -0.00009 0.00000 0.00000
220 8D-1 -0.00018 -0.00024 -0.00007 0.00000 0.00000
221 8D+2 0.00000 0.00001 0.00001 0.00000 0.00000
222 8D-2 0.00010 0.00013 0.00004 0.00000 0.00000
223 9D 0 0.00048 0.00068 0.00024 0.00000 0.00000
224 9D+1 -0.00055 -0.00077 -0.00026 0.00001 0.00000
225 9D-1 -0.00049 -0.00066 -0.00020 0.00000 0.00001
226 9D+2 0.00014 0.00021 0.00009 0.00000 0.00000
227 9D-2 0.00024 0.00033 0.00010 0.00000 0.00000
228 10F 0 0.00003 0.00004 0.00001 0.00000 0.00000
229 10F+1 -0.00011 -0.00016 -0.00005 0.00000 0.00000
230 10F-1 -0.00009 -0.00012 -0.00004 0.00000 0.00000
231 10F+2 0.00002 0.00003 0.00001 0.00000 0.00000
232 10F-2 0.00007 0.00010 0.00003 0.00000 0.00000
233 10F+3 0.00001 0.00001 0.00000 0.00000 0.00000
234 10F-3 -0.00004 -0.00005 -0.00002 0.00000 0.00000
211 212 213 214 215
211 5PZ 0.00002
212 6PX -0.00003 0.00011
213 6PY -0.00003 0.00006 0.00010
214 6PZ 0.00007 -0.00014 -0.00012 0.00028
215 7PX -0.00002 0.00011 0.00003 -0.00009 0.00014
216 7PY -0.00001 0.00002 0.00006 -0.00003 0.00000
217 7PZ 0.00006 -0.00012 -0.00006 0.00025 -0.00009
218 8D 0 0.00000 -0.00001 -0.00001 0.00002 0.00000
219 8D+1 0.00000 0.00001 0.00001 -0.00002 0.00001
220 8D-1 0.00000 0.00001 0.00001 -0.00001 0.00000
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222 8D-2 0.00000 -0.00001 -0.00001 0.00001 0.00000
223 9D 0 0.00001 -0.00002 -0.00001 0.00005 -0.00001
224 9D+1 -0.00001 0.00003 0.00002 -0.00005 0.00003
225 9D-1 -0.00001 0.00002 0.00003 -0.00004 0.00001
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227 9D-2 0.00000 -0.00001 -0.00001 0.00002 -0.00001
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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230 10F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
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232 10F-2 0.00000 0.00000 0.00000 0.00001 0.00000
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
216 217 218 219 220
216 7PY 0.00006
217 7PZ 0.00001 0.00029
218 8D 0 0.00000 0.00002 0.00000
219 8D+1 0.00000 -0.00001 0.00000 0.00000
220 8D-1 0.00001 -0.00001 0.00000 0.00000 0.00000
221 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
222 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
223 9D 0 0.00000 0.00005 0.00000 0.00000 0.00000
224 9D+1 0.00000 -0.00004 0.00000 0.00000 0.00000
225 9D-1 0.00002 -0.00003 0.00000 0.00000 0.00000
226 9D+2 0.00001 0.00002 0.00000 0.00000 0.00000
227 9D-2 -0.00001 0.00001 0.00000 0.00000 0.00000
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
229 10F+1 0.00000 -0.00001 0.00000 0.00000 0.00000
230 10F-1 0.00000 -0.00001 0.00000 0.00000 0.00000
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
221 222 223 224 225
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222 8D-2 0.00000 0.00000
223 9D 0 0.00000 0.00000 0.00001
224 9D+1 0.00000 0.00000 -0.00001 0.00001
225 9D-1 0.00000 0.00000 0.00000 0.00001 0.00001
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
227 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
226 227 228 229 230
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232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
231 232 233 234
231 10F+2 0.00000
232 10F-2 0.00000 0.00000
233 10F+3 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 0.81032
2 2S 0.45909 0.39667
3 3S -0.00600 -0.03376 0.07444
4 4S -0.01971 -0.06315 0.14214 0.39703
5 5S -0.00244 -0.00849 0.02367 0.09153 0.03391
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
56 2 S 1S 0.00000 0.00000 0.00000 0.00000 -0.00003
57 2S 0.00000 0.00000 0.00000 -0.00003 0.00030
58 3S 0.00000 0.00000 0.00000 -0.00014 0.00157
59 4S 0.00000 0.00000 -0.00005 -0.00013 -0.00271
60 5S -0.00001 -0.00002 -0.00034 0.00105 -0.01007
61 6S 0.00018 0.00068 -0.00241 -0.01200 -0.01346
62 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
63 7PY 0.00000 0.00000 -0.00001 -0.00069 -0.00041
64 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
66 8PY 0.00000 0.00000 0.00000 -0.00002 0.00002
67 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
69 9PY -0.00003 -0.00016 0.00124 0.01490 0.00718
70 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
71 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
72 10PY -0.00056 -0.00221 0.00569 0.04377 0.02006
73 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
74 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 11PY -0.00021 -0.00079 0.00148 0.01608 0.00953
76 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 12D 0 -0.00005 -0.00018 0.00046 0.00180 0.00041
78 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
79 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
80 12D+2 -0.00007 -0.00034 0.00080 0.00436 0.00125
81 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
82 13D 0 -0.00001 -0.00004 0.00016 0.00077 0.00011
83 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
84 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
85 13D+2 -0.00003 -0.00013 0.00052 0.00299 0.00071
86 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
87 14D 0 0.00000 0.00000 0.00001 0.00013 0.00002
88 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
89 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
90 14D+2 0.00000 0.00000 0.00005 0.00055 0.00013
91 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
92 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
93 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
94 15F-1 -0.00001 -0.00005 0.00012 0.00041 0.00004
95 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
96 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
98 15F-3 -0.00001 -0.00006 0.00015 0.00047 0.00004
99 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
100 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
101 16F-1 0.00000 0.00000 0.00003 0.00011 0.00001
102 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
103 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
105 16F-3 0.00000 0.00000 0.00004 0.00014 0.00001
106 17G 0 0.00000 0.00000 0.00001 0.00001 0.00000
107 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
108 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
109 17G+2 0.00000 0.00000 0.00001 0.00002 0.00000
110 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
112 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
113 17G+4 0.00000 -0.00001 0.00002 0.00004 0.00000
114 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
115 3 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00012
116 2S 0.00000 0.00000 0.00000 -0.00015 -0.00099
117 3S 0.00000 0.00002 -0.00006 -0.00158 -0.00379
118 4S 0.00002 0.00006 -0.00004 -0.00183 -0.00252
119 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
120 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
121 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
122 6PX 0.00000 0.00000 0.00000 -0.00003 -0.00007
123 6PY 0.00000 0.00000 0.00000 0.00003 0.00004
124 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
125 7PX 0.00000 0.00001 -0.00002 -0.00032 -0.00036
126 7PY 0.00000 0.00000 0.00001 0.00021 0.00016
127 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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210 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
191 192 193 194 195
191 8D+2 0.00000
192 8D-2 0.00000 0.00000
193 9D 0 0.00000 0.00000 0.00002
194 9D+1 0.00000 0.00000 0.00000 0.00002
195 9D-1 0.00000 0.00000 0.00000 0.00000 0.00002
196 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
197 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
198 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
199 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
205 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
206 2S 0.00000 0.00000 0.00003 0.00000 0.00000
207 3S 0.00000 0.00000 0.00007 0.00000 0.00000
208 4S 0.00000 0.00000 0.00001 0.00000 0.00000
209 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
210 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
211 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
214 6PZ 0.00000 0.00000 0.00001 0.00000 0.00000
215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
217 7PZ 0.00000 0.00000 0.00002 0.00000 0.00000
218 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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220 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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222 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
223 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
224 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
225 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
227 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
196 197 198 199 200
196 9D+2 0.00001
197 9D-2 0.00000 0.00001
198 10F 0 0.00000 0.00000 0.00000
199 10F+1 0.00000 0.00000 0.00000 0.00000
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
205 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
206 2S 0.00000 0.00000 0.00000 0.00000 0.00000
207 3S 0.00000 0.00000 0.00000 0.00000 0.00000
208 4S 0.00000 0.00000 0.00000 0.00000 0.00000
209 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
210 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
211 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
218 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
219 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
220 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
221 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
222 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
223 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
224 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
225 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
227 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
229 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
201 202 203 204 205
201 10F+2 0.00000
202 10F-2 0.00000 0.00000
203 10F+3 0.00000 0.00000 0.00000
204 10F-3 0.00000 0.00000 0.00000 0.00000
205 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.01068
206 2S 0.00000 0.00000 0.00000 0.00000 0.02000
207 3S 0.00000 0.00000 0.00000 0.00000 0.01460
208 4S 0.00000 0.00000 0.00000 0.00000 0.00223
209 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
210 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
211 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
218 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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220 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
221 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
222 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
223 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
224 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
225 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
227 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
229 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
206 207 208 209 210
206 2S 0.07401
207 3S 0.08027 0.13958
208 4S 0.01489 0.03806 0.01845
209 5PX 0.00000 0.00000 0.00000 0.00002
210 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
211 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
212 6PX 0.00000 0.00000 0.00000 0.00004 0.00000
213 6PY 0.00000 0.00000 0.00000 0.00000 0.00003
214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
215 7PX 0.00000 0.00000 0.00000 0.00002 0.00000
216 7PY 0.00000 0.00000 0.00000 0.00000 0.00001
217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
218 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
219 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
220 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
221 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
222 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
223 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
224 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
225 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
227 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
229 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
211 212 213 214 215
211 5PZ 0.00004
212 6PX 0.00000 0.00022
213 6PY 0.00000 0.00000 0.00020
214 6PZ 0.00010 0.00000 0.00000 0.00056
215 7PX 0.00000 0.00016 0.00000 0.00000 0.00028
216 7PY 0.00000 0.00000 0.00009 0.00000 0.00000
217 7PZ 0.00004 0.00000 0.00000 0.00036 0.00000
218 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
219 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
220 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
221 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
222 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
223 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
224 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
225 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
227 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
229 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
216 217 218 219 220
216 7PY 0.00011
217 7PZ 0.00000 0.00058
218 8D 0 0.00000 0.00000 0.00000
219 8D+1 0.00000 0.00000 0.00000 0.00000
220 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
221 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
222 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
223 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
224 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
225 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
227 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
229 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
221 222 223 224 225
221 8D+2 0.00000
222 8D-2 0.00000 0.00000
223 9D 0 0.00000 0.00000 0.00002
224 9D+1 0.00000 0.00000 0.00000 0.00002
225 9D-1 0.00000 0.00000 0.00000 0.00000 0.00002
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
227 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
229 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
226 227 228 229 230
226 9D+2 0.00001
227 9D-2 0.00000 0.00001
228 10F 0 0.00000 0.00000 0.00000
229 10F+1 0.00000 0.00000 0.00000 0.00000
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
231 232 233 234
231 10F+2 0.00000
232 10F-2 0.00000 0.00000
233 10F+3 0.00000 0.00000 0.00000
234 10F-3 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.23622 0.61811 0.61811 0.00000
2 2S 0.72937 0.36468 0.36468 0.00000
3 3S 0.27839 0.13920 0.13920 0.00000
4 4S 0.81038 0.40519 0.40519 0.00000
5 5S 0.17893 0.08946 0.08946 0.00000
6 6PX 0.09445 0.04723 0.04723 0.00000
7 6PY 0.07316 0.03658 0.03658 0.00000
8 6PZ 0.09504 0.04752 0.04752 0.00000
9 7PX 0.33168 0.16584 0.16584 0.00000
10 7PY 0.26611 0.13305 0.13305 0.00000
11 7PZ 0.33302 0.16651 0.16651 0.00000
12 8PX 0.48107 0.24054 0.24054 0.00000
13 8PY 0.43403 0.21701 0.21701 0.00000
14 8PZ 0.48252 0.24126 0.24126 0.00000
15 9PX 0.12572 0.06286 0.06286 0.00000
16 9PY 0.08729 0.04364 0.04364 0.00000
17 9PZ 0.10732 0.05366 0.05366 0.00000
18 10D 0 0.00085 0.00042 0.00042 0.00000
19 10D+1 0.00075 0.00037 0.00037 0.00000
20 10D-1 0.00075 0.00037 0.00037 0.00000
21 10D+2 0.00087 0.00044 0.00044 0.00000
22 10D-2 0.00040 0.00020 0.00020 0.00000
23 11D 0 0.00723 0.00361 0.00361 0.00000
24 11D+1 0.00513 0.00256 0.00256 0.00000
25 11D-1 0.00725 0.00363 0.00363 0.00000
26 11D+2 0.01079 0.00540 0.00540 0.00000
27 11D-2 0.00331 0.00165 0.00165 0.00000
28 12D 0 0.00973 0.00486 0.00486 0.00000
29 12D+1 0.00796 0.00398 0.00398 0.00000
30 12D-1 0.01668 0.00834 0.00834 0.00000
31 12D+2 0.01445 0.00722 0.00722 0.00000
32 12D-2 0.00644 0.00322 0.00322 0.00000
33 13F 0 0.00003 0.00002 0.00002 0.00000
34 13F+1 0.00023 0.00012 0.00012 0.00000
35 13F-1 0.00014 0.00007 0.00007 0.00000
36 13F+2 0.00004 0.00002 0.00002 0.00000
37 13F-2 0.00009 0.00004 0.00004 0.00000
38 13F+3 0.00008 0.00004 0.00004 0.00000
39 13F-3 0.00013 0.00007 0.00007 0.00000
40 14F 0 0.00059 0.00029 0.00029 0.00000
41 14F+1 0.00157 0.00079 0.00079 0.00000
42 14F-1 0.00133 0.00067 0.00067 0.00000
43 14F+2 0.00123 0.00061 0.00061 0.00000
44 14F-2 -0.00003 -0.00001 -0.00001 0.00000
45 14F+3 0.00061 0.00031 0.00031 0.00000
46 14F-3 0.00187 0.00094 0.00094 0.00000
47 15G 0 0.00006 0.00003 0.00003 0.00000
48 15G+1 0.00006 0.00003 0.00003 0.00000
49 15G-1 0.00010 0.00005 0.00005 0.00000
50 15G+2 0.00008 0.00004 0.00004 0.00000
51 15G-2 0.00011 0.00006 0.00006 0.00000
52 15G+3 0.00001 0.00000 0.00000 0.00000
53 15G-3 0.00006 0.00003 0.00003 0.00000
54 15G+4 0.00010 0.00005 0.00005 0.00000
55 15G-4 0.00011 0.00005 0.00005 0.00000
56 2 S 1S 1.99915 0.99957 0.99957 0.00000
57 2S 0.92770 0.46385 0.46385 0.00000
58 3S 1.00658 0.50329 0.50329 0.00000
59 4S 0.35520 0.17760 0.17760 0.00000
60 5S 1.05680 0.52840 0.52840 0.00000
61 6S 0.44910 0.22455 0.22455 0.00000
62 7PX 1.96113 0.98057 0.98057 0.00000
63 7PY 1.95987 0.97993 0.97993 0.00000
64 7PZ 1.97310 0.98655 0.98655 0.00000
65 8PX 0.05327 0.02664 0.02664 0.00000
66 8PY 0.05270 0.02635 0.02635 0.00000
67 8PZ 0.05807 0.02903 0.02903 0.00000
68 9PX 0.37783 0.18891 0.18891 0.00000
69 9PY 0.35795 0.17898 0.17898 0.00000
70 9PZ 0.53559 0.26779 0.26779 0.00000
71 10PX 0.57860 0.28930 0.28930 0.00000
72 10PY 0.56553 0.28277 0.28277 0.00000
73 10PZ 0.94202 0.47101 0.47101 0.00000
74 11PX 0.16237 0.08119 0.08119 0.00000
75 11PY 0.12488 0.06244 0.06244 0.00000
76 11PZ 0.44964 0.22482 0.22482 0.00000
77 12D 0 0.01067 0.00534 0.00534 0.00000
78 12D+1 0.00027 0.00013 0.00013 0.00000
79 12D-1 0.00529 0.00264 0.00264 0.00000
80 12D+2 0.01874 0.00937 0.00937 0.00000
81 12D-2 0.00787 0.00393 0.00393 0.00000
82 13D 0 0.00850 0.00425 0.00425 0.00000
83 13D+1 0.00013 0.00007 0.00007 0.00000
84 13D-1 0.00365 0.00182 0.00182 0.00000
85 13D+2 0.02943 0.01471 0.01471 0.00000
86 13D-2 0.00486 0.00243 0.00243 0.00000
87 14D 0 0.00277 0.00139 0.00139 0.00000
88 14D+1 0.00007 0.00003 0.00003 0.00000
89 14D-1 0.00057 0.00029 0.00029 0.00000
90 14D+2 0.01032 0.00516 0.00516 0.00000
91 14D-2 0.00107 0.00053 0.00053 0.00000
92 15F 0 0.00068 0.00034 0.00034 0.00000
93 15F+1 0.00120 0.00060 0.00060 0.00000
94 15F-1 0.00116 0.00058 0.00058 0.00000
95 15F+2 0.00091 0.00046 0.00046 0.00000
96 15F-2 0.00007 0.00004 0.00004 0.00000
97 15F+3 0.00209 0.00104 0.00104 0.00000
98 15F-3 0.00148 0.00074 0.00074 0.00000
99 16F 0 0.00017 0.00009 0.00009 0.00000
100 16F+1 0.00064 0.00032 0.00032 0.00000
101 16F-1 0.00058 0.00029 0.00029 0.00000
102 16F+2 0.00021 0.00010 0.00010 0.00000
103 16F-2 0.00001 0.00001 0.00001 0.00000
104 16F+3 0.00109 0.00054 0.00054 0.00000
105 16F-3 0.00069 0.00034 0.00034 0.00000
106 17G 0 0.00013 0.00006 0.00006 0.00000
107 17G+1 0.00000 0.00000 0.00000 0.00000
108 17G-1 0.00013 0.00007 0.00007 0.00000
109 17G+2 0.00017 0.00008 0.00008 0.00000
110 17G-2 0.00004 0.00002 0.00002 0.00000
111 17G+3 0.00000 0.00000 0.00000 0.00000
112 17G-3 0.00009 0.00004 0.00004 0.00000
113 17G+4 0.00030 0.00015 0.00015 0.00000
114 17G-4 0.00026 0.00013 0.00013 0.00000
115 3 H 1S 0.05983 0.02991 0.02991 0.00000
116 2S 0.28248 0.14124 0.14124 0.00000
117 3S 0.48788 0.24394 0.24394 0.00000
118 4S 0.08282 0.04141 0.04141 0.00000
119 5PX 0.00112 0.00056 0.00056 0.00000
120 5PY 0.00012 0.00006 0.00006 0.00000
121 5PZ 0.00033 0.00017 0.00017 0.00000
122 6PX 0.01060 0.00530 0.00530 0.00000
123 6PY 0.00180 0.00090 0.00090 0.00000
124 6PZ 0.00300 0.00150 0.00150 0.00000
125 7PX 0.01269 0.00634 0.00634 0.00000
126 7PY 0.00593 0.00296 0.00296 0.00000
127 7PZ 0.01759 0.00879 0.00879 0.00000
128 8D 0 0.00005 0.00003 0.00003 0.00000
129 8D+1 0.00008 0.00004 0.00004 0.00000
130 8D-1 0.00000 0.00000 0.00000 0.00000
131 8D+2 0.00015 0.00008 0.00008 0.00000
132 8D-2 0.00004 0.00002 0.00002 0.00000
133 9D 0 0.00027 0.00013 0.00013 0.00000
134 9D+1 0.00173 0.00086 0.00086 0.00000
135 9D-1 0.00004 0.00002 0.00002 0.00000
136 9D+2 0.00080 0.00040 0.00040 0.00000
137 9D-2 0.00090 0.00045 0.00045 0.00000
138 10F 0 0.00003 0.00001 0.00001 0.00000
139 10F+1 0.00001 0.00000 0.00000 0.00000
140 10F-1 0.00000 0.00000 0.00000 0.00000
141 10F+2 0.00004 0.00002 0.00002 0.00000
142 10F-2 0.00000 0.00000 0.00000 0.00000
143 10F+3 0.00001 0.00000 0.00000 0.00000
144 10F-3 0.00003 0.00002 0.00002 0.00000
145 4 H 1S 0.06832 0.03416 0.03416 0.00000
146 2S 0.30725 0.15363 0.15363 0.00000
147 3S 0.43226 0.21613 0.21613 0.00000
148 4S 0.06381 0.03191 0.03191 0.00000
149 5PX 0.00139 0.00069 0.00069 0.00000
150 5PY 0.00031 0.00015 0.00015 0.00000
151 5PZ 0.00025 0.00012 0.00012 0.00000
152 6PX 0.00960 0.00480 0.00480 0.00000
153 6PY 0.00296 0.00148 0.00148 0.00000
154 6PZ 0.00181 0.00091 0.00091 0.00000
155 7PX 0.00414 0.00207 0.00207 0.00000
156 7PY 0.00585 0.00293 0.00293 0.00000
157 7PZ 0.00858 0.00429 0.00429 0.00000
158 8D 0 0.00007 0.00003 0.00003 0.00000
159 8D+1 0.00008 0.00004 0.00004 0.00000
160 8D-1 0.00000 0.00000 0.00000 0.00000
161 8D+2 0.00017 0.00008 0.00008 0.00000
162 8D-2 0.00011 0.00006 0.00006 0.00000
163 9D 0 0.00019 0.00010 0.00010 0.00000
164 9D+1 0.00088 0.00044 0.00044 0.00000
165 9D-1 0.00013 0.00006 0.00006 0.00000
166 9D+2 0.00073 0.00037 0.00037 0.00000
167 9D-2 0.00104 0.00052 0.00052 0.00000
168 10F 0 0.00002 0.00001 0.00001 0.00000
169 10F+1 0.00003 0.00002 0.00002 0.00000
170 10F-1 0.00000 0.00000 0.00000 0.00000
171 10F+2 0.00004 0.00002 0.00002 0.00000
172 10F-2 0.00001 0.00000 0.00000 0.00000
173 10F+3 0.00006 0.00003 0.00003 0.00000
174 10F-3 0.00007 0.00004 0.00004 0.00000
175 5 H 1S 0.06859 0.03430 0.03430 0.00000
176 2S 0.30917 0.15458 0.15458 0.00000
177 3S 0.42546 0.21273 0.21273 0.00000
178 4S 0.06297 0.03149 0.03149 0.00000
179 5PX 0.00047 0.00023 0.00023 0.00000
180 5PY 0.00037 0.00018 0.00018 0.00000
181 5PZ 0.00110 0.00055 0.00055 0.00000
182 6PX 0.00361 0.00180 0.00180 0.00000
183 6PY 0.00343 0.00171 0.00171 0.00000
184 6PZ 0.00750 0.00375 0.00375 0.00000
185 7PX 0.00771 0.00385 0.00385 0.00000
186 7PY 0.00546 0.00273 0.00273 0.00000
187 7PZ 0.00567 0.00283 0.00283 0.00000
188 8D 0 0.00012 0.00006 0.00006 0.00000
189 8D+1 0.00013 0.00007 0.00007 0.00000
190 8D-1 0.00011 0.00005 0.00005 0.00000
191 8D+2 0.00004 0.00002 0.00002 0.00000
192 8D-2 0.00003 0.00002 0.00002 0.00000
193 9D 0 0.00091 0.00046 0.00046 0.00000
194 9D+1 0.00067 0.00033 0.00033 0.00000
195 9D-1 0.00060 0.00030 0.00030 0.00000
196 9D+2 0.00048 0.00024 0.00024 0.00000
197 9D-2 0.00029 0.00014 0.00014 0.00000
198 10F 0 0.00005 0.00002 0.00002 0.00000
199 10F+1 0.00004 0.00002 0.00002 0.00000
200 10F-1 0.00004 0.00002 0.00002 0.00000
201 10F+2 0.00004 0.00002 0.00002 0.00000
202 10F-2 0.00003 0.00002 0.00002 0.00000
203 10F+3 0.00001 0.00001 0.00001 0.00000
204 10F-3 0.00001 0.00000 0.00000 0.00000
205 6 H 1S 0.06859 0.03430 0.03430 0.00000
206 2S 0.30917 0.15458 0.15458 0.00000
207 3S 0.42546 0.21273 0.21273 0.00000
208 4S 0.06297 0.03149 0.03149 0.00000
209 5PX 0.00047 0.00023 0.00023 0.00000
210 5PY 0.00037 0.00018 0.00018 0.00000
211 5PZ 0.00110 0.00055 0.00055 0.00000
212 6PX 0.00361 0.00180 0.00180 0.00000
213 6PY 0.00343 0.00171 0.00171 0.00000
214 6PZ 0.00750 0.00375 0.00375 0.00000
215 7PX 0.00771 0.00385 0.00385 0.00000
216 7PY 0.00546 0.00273 0.00273 0.00000
217 7PZ 0.00567 0.00283 0.00283 0.00000
218 8D 0 0.00012 0.00006 0.00006 0.00000
219 8D+1 0.00013 0.00007 0.00007 0.00000
220 8D-1 0.00011 0.00005 0.00005 0.00000
221 8D+2 0.00004 0.00002 0.00002 0.00000
222 8D-2 0.00003 0.00002 0.00002 0.00000
223 9D 0 0.00091 0.00046 0.00046 0.00000
224 9D+1 0.00067 0.00033 0.00033 0.00000
225 9D-1 0.00060 0.00030 0.00030 0.00000
226 9D+2 0.00048 0.00024 0.00024 0.00000
227 9D-2 0.00029 0.00014 0.00014 0.00000
228 10F 0 0.00005 0.00002 0.00002 0.00000
229 10F+1 0.00004 0.00002 0.00002 0.00000
230 10F-1 0.00004 0.00002 0.00002 0.00000
231 10F+2 0.00004 0.00002 0.00002 0.00000
232 10F-2 0.00003 0.00002 0.00002 0.00000
233 10F+3 0.00001 0.00001 0.00001 0.00000
234 10F-3 0.00001 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.744499 0.312086 -0.038995 0.400445 0.413934 0.413934
2 S 0.312086 15.509085 0.365100 -0.032697 -0.045100 -0.045100
3 H -0.038995 0.365100 0.649192 0.004680 -0.004805 -0.004805
4 H 0.400445 -0.032697 0.004680 0.582409 -0.022338 -0.022338
5 H 0.413934 -0.045100 -0.004805 -0.022338 0.586635 -0.023228
6 H 0.413934 -0.045100 -0.004805 -0.022338 -0.023228 0.586635
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 -0.245903 0.000000
2 S -0.063375 0.000000
3 H 0.029633 0.000000
4 H 0.089839 0.000000
5 H 0.094903 0.000000
6 H 0.094903 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 0.033742 0.000000
2 S -0.033742 0.000000
Electronic spatial extent (au): <R**2>= 145.8498
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.7636 Y= 1.4833 Z= 0.0000 Tot= 1.6683
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -19.3164 YY= -20.5336 ZZ= -22.7586
XY= -1.3036 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.5531 YY= 0.3359 ZZ= -1.8890
XY= -1.3036 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.9067 YYY= 0.0386 ZZZ= 0.0000 XYY= 1.4475
XXY= -0.0256 XXZ= 0.0000 XZZ= 0.9122 YZZ= 2.8326
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -34.6284 YYYY= -136.4016 ZZZZ= -36.8296 XXXY= -0.8602
XXXZ= 0.0000 YYYX= 0.5769 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -27.8101 XXZZ= -12.7559 YYZZ= -29.2969
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6184
N-N= 5.604592445669D+01 E-N=-1.152279412113D+03 KE= 4.376698475016D+02
Symmetry A' KE= 3.970621789843D+02
Symmetry A" KE= 4.060766851730D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -91.951372 121.178193
2 O -11.258913 16.024882
3 O -8.953343 18.707685
4 O -6.634950 17.573960
5 O -6.634016 17.590413
6 O -6.633072 17.618896
7 O -1.033273 1.632564
8 O -0.866091 1.734796
9 O -0.606182 1.075562
10 O -0.591198 0.982880
11 O -0.526493 1.338086
12 O -0.458429 1.674947
13 O -0.357413 1.702058
14 V 0.102345 0.431176
15 V 0.135223 0.598994
16 V 0.177381 0.347537
17 V 0.177527 0.346908
18 V 0.186573 0.751977
19 V 0.269497 0.471027
20 V 0.281450 0.480876
21 V 0.294952 0.466070
22 V 0.301425 0.667911
23 V 0.335867 0.809778
24 V 0.338463 1.327083
25 V 0.395586 1.034499
26 V 0.417846 0.839583
27 V 0.441923 1.034649
28 V 0.456959 0.872623
29 V 0.476322 1.122189
30 V 0.509914 1.339190
31 V 0.519430 1.056573
32 V 0.535586 1.048307
33 V 0.643274 0.933870
34 V 0.686098 1.096021
35 V 0.746427 1.001642
36 V 0.758535 1.032849
37 V 0.778252 1.387314
38 V 0.783988 0.942152
39 V 0.843224 1.060805
40 V 0.861338 1.142102
41 V 0.865850 1.044109
42 V 0.869908 1.326664
43 V 0.898221 1.667248
44 V 0.967347 1.239933
45 V 0.972840 1.233110
46 V 0.976584 1.337507
47 V 1.061010 1.663701
48 V 1.097467 1.401745
49 V 1.123664 1.439861
50 V 1.127462 1.556205
51 V 1.147297 1.634231
52 V 1.160869 1.868833
53 V 1.294222 2.121111
54 V 1.304160 1.940618
55 V 1.346657 1.784852
56 V 1.350513 1.989785
57 V 1.379645 2.330835
58 V 1.395246 2.532467
59 V 1.424827 2.141970
60 V 1.447307 2.261549
61 V 1.471680 2.402738
62 V 1.478334 2.001756
63 V 1.529266 2.681459
64 V 1.531181 2.051139
65 V 1.574719 2.181265
66 V 1.599914 2.275901
67 V 1.699597 2.280494
68 V 1.786782 3.345947
69 V 1.808933 2.741757
70 V 1.847539 2.843944
71 V 1.918016 2.894012
72 V 1.989423 2.629594
73 V 1.998185 2.835453
74 V 2.018066 2.292040
75 V 2.024457 2.871737
76 V 2.089634 2.555178
77 V 2.119379 2.670371
78 V 2.183402 2.723737
79 V 2.193087 2.660555
80 V 2.245394 2.996293
81 V 2.252178 2.516217
82 V 2.311243 2.760895
83 V 2.330814 2.587878
84 V 2.360252 4.602856
85 V 2.426128 2.733489
86 V 2.458688 2.863839
87 V 2.465330 2.835676
88 V 2.476035 3.003499
89 V 2.500181 2.856338
90 V 2.501063 3.443724
91 V 2.606885 3.256634
92 V 2.638464 2.991495
93 V 2.660029 3.030924
94 V 2.676498 3.003135
95 V 2.695624 3.324098
96 V 2.728380 3.175966
97 V 2.767568 3.505918
98 V 2.848063 3.618005
99 V 2.866420 3.148848
100 V 2.937345 3.418282
101 V 2.942439 3.348458
102 V 2.979724 3.447134
103 V 3.007002 3.524133
104 V 3.029819 4.091093
105 V 3.087064 4.023416
106 V 3.092399 3.292391
107 V 3.241779 4.042727
108 V 3.281909 3.708933
109 V 3.295277 3.732902
110 V 3.304790 3.690924
111 V 3.354589 4.354390
112 V 3.399975 4.498751
113 V 3.428788 4.819422
114 V 3.471464 4.543667
115 V 3.479846 4.283500
116 V 3.502369 4.336725
117 V 3.504171 4.878213
118 V 3.532222 4.528610
119 V 3.589407 4.270985
120 V 3.628143 4.517879
121 V 3.691741 4.544876
122 V 3.711909 4.787614
123 V 3.736873 4.647538
124 V 3.764846 4.692668
125 V 3.802943 4.992657
126 V 3.845646 4.607593
127 V 3.864404 5.092495
128 V 3.874691 4.768646
129 V 3.945521 4.904416
130 V 3.991938 4.600208
131 V 4.007129 5.368328
132 V 4.041906 5.052968
133 V 4.150863 5.010843
134 V 4.163637 4.918707
135 V 4.175527 5.363542
136 V 4.252085 5.296584
137 V 4.265462 5.331798
138 V 4.388191 5.205714
139 V 4.497565 5.350321
140 V 4.563481 6.199809
141 V 4.631712 6.591192
142 V 5.556508 7.422582
143 V 5.599731 6.246290
144 V 5.667968 8.925886
145 V 5.699684 8.349744
146 V 5.710575 6.379545
147 V 5.788953 6.892124
148 V 5.801583 6.971628
149 V 5.863867 7.518628
150 V 6.066250 7.318176
151 V 6.106235 6.671135
152 V 6.130457 6.756320
153 V 6.134539 7.373984
154 V 6.200483 7.292739
155 V 6.220124 6.496633
156 V 6.223698 7.293199
157 V 6.262718 7.886905
158 V 6.387249 6.965482
159 V 6.427746 7.375008
160 V 6.438781 7.443548
161 V 6.446233 6.971783
162 V 6.455801 7.449924
163 V 6.462182 7.770219
164 V 6.506371 7.653830
165 V 6.510643 7.462259
166 V 6.530124 7.485952
167 V 6.623669 7.395815
168 V 6.686366 7.327498
169 V 6.687664 7.333213
170 V 6.701410 7.745457
171 V 6.784009 8.238927
172 V 6.956065 8.424236
173 V 7.013727 8.156864
174 V 7.020099 8.424684
175 V 7.047267 8.562414
176 V 7.168288 9.110843
177 V 7.174135 9.108743
178 V 7.235705 8.031561
179 V 7.239798 8.986673
180 V 7.342261 8.281498
181 V 7.372808 7.761996
182 V 7.589680 9.101340
183 V 7.621688 8.451604
184 V 7.630317 8.316895
185 V 7.728730 8.371616
186 V 7.745082 8.363658
187 V 7.884341 9.069199
188 V 7.950255 8.646053
189 V 7.960669 8.651398
190 V 7.988128 8.637948
191 V 8.021399 9.433057
192 V 8.086048 8.858446
193 V 8.124646 8.827375
194 V 8.149349 9.266579
195 V 8.265456 8.882882
196 V 8.273164 8.850671
197 V 8.295728 9.055205
198 V 8.334140 8.886217
199 V 8.367164 9.018071
200 V 8.401006 9.193151
201 V 8.568001 9.428284
202 V 8.640710 9.355027
203 V 8.667409 9.382040
204 V 8.692916 9.518488
205 V 8.703264 9.285441
206 V 8.721478 9.343100
207 V 8.745936 9.300112
208 V 8.847867 10.023550
209 V 8.876236 9.450615
210 V 8.942401 10.461361
211 V 8.968696 10.498641
212 V 8.997515 9.645527
213 V 9.088312 9.963120
214 V 9.186466 9.807701
215 V 9.215669 9.810166
216 V 9.224262 9.867729
217 V 9.411932 10.303183
218 V 9.432840 10.220007
219 V 9.494981 10.263741
220 V 10.164294 11.090939
221 V 10.172176 11.075568
222 V 10.205258 11.497816
223 V 10.355337 11.577109
224 V 10.376813 11.606456
225 V 10.567425 12.479986
226 V 10.623522 11.615862
227 V 10.631111 11.646920
228 V 10.714421 12.883491
229 V 10.898618 11.796971
230 V 11.418043 14.045198
231 V 12.779091 15.763506
232 V 12.785544 15.758852
233 V 19.803073 31.882762
234 V 26.817780 58.091244
Total kinetic energy from orbitals= 4.376698475016D+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 Sat Mar 30 10:55:32 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\C1H4S1\LOOS\30-Mar-2019\0
\\#p ROCCSD(T) cc-pVQZ 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
7.7636025\MP2=-438.153702\MP3=-438.1829734\PUHF=-437.7636025\PMP2-0=-4
38.153702\MP4SDQ=-438.1836818\CCSD=-438.1832139\CCSD(T)=-438.2009784\R
MSD=5.741e-09\PG=CS [SG(C1H2S1),X(H2)]\\@
IF NO USE IS MADE OF THE LABOR OF PAST AGES,
THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE.
-- CICERO
Job cpu time: 0 days 0 hours 55 minutes 9.2 seconds.
File lengths (MBytes): RWF= 3250 Int= 0 D2E= 0 Chk= 5 Scr= 1
Normal termination of Gaussian 09 at Sat Mar 30 10:55:32 2019.
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