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TZV
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README,
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$basis
*
p TZV
# p (14s9p) / [5s4p] {73211/6111}
# SCF energy is -340.7095147654 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Aug. 93
*
7 s
52426.999233 .55207164100E-03
7863.2660552 .42678595308E-02
1789.5227333 .21931529186E-01
506.27300165 .85667168373E-01
164.60698546 .24840686605
58.391918722 .46336753971
21.643663201 .35350558156
3 s
99.013837620 .21895679958E-01
30.550439817 .95650470295E-01
5.4537087661 -.29454270186
2 s
2.6503362563 1.3294381200
1.2726688867 .66109396473
1 s
.31645005203 1.0000000000
1 s
.11417466938 1.0000000000
6 p
472.27219248 .25710623052E-02
111.58882756 .20250297999E-01
35.445936418 .91580716787E-01
12.990776875 .25749454014
5.0486221658 .42862899758
1.9934049566 .34359817849
1 p
.66527284430 1.0000000000
1 p
.25516832128 1.0000000000
1 p
.90357762251E-01 1.0000000000
*
p TZVE
# p (15s9p) / [6s4p] {732111/6111}
# SCF energy is -340.7096080014 a.u. (virial theorem = 2.000012932)
# A. Schaefer, Aug. 93
*
7 s
52426.999233 .55207164100E-03
7863.2660552 .42678595308E-02
1789.5227333 .21931529186E-01
506.27300165 .85667168373E-01
164.60698546 .24840686605
58.391918722 .46336753971
21.643663201 .35350558156
3 s
99.013837620 .21895679958E-01
30.550439817 .95650470295E-01
5.4537087661 -.29454270186
2 s
2.6503362563 1.3294381200
1.2726688867 .66109396473
1 s
.34031545182 1.0000000000
1 s
.15526411217 1.0000000000
1 s
.78582895755E-01 1.0000000000
6 p
472.27219248 .25710623052E-02
111.58882756 .20250297999E-01
35.445936418 .91580716787E-01
12.990776875 .25749454014
5.0486221658 .42862899758
1.9934049566 .34359817849
1 p
.66527284430 1.0000000000
1 p
.25516832128 1.0000000000
1 p
.90357762251E-01 1.0000000000
*
p 83211_6111
# p (15s9p) / [5s4p] {83211/6111}
# SCF energy is -340.7133455081 a.u. (virial theorem = 1.999999999)
# A. Schaefer, Aug. 93
*
8 s
114752.65009 .21079454042E-03
17200.458115 .16348772067E-02
3914.5917864 .85115601973E-02
1108.1531177 .34726828975E-01
360.92873625 .11417601531
129.85407531 .28266542992
49.943928031 .45424155087
19.638337952 .30109999264
3 s
99.944417746 .23073660957E-01
30.841804644 .10215280567
5.3128729809 -.33594651418
2 s
2.6107040897 1.2972883911
1.2819791391 .67963275555
1 s
.31972984350 1.0000000000
1 s
.11516711139 1.0000000000
6 p
472.26282006 .25711625977E-02
111.58985528 .20249902025E-01
35.447110054 .91576495433E-01
12.991481012 .25748333341
5.0488118207 .42865611011
1.9933675800 .34360995986
1 p
.66516172037 1.0000000000
1 p
.25515480266 1.0000000000
1 p
.90366126907E-01 1.0000000000
*
p 74211_6111
# p (15s9p) / [5s4p] {74211/6111}
# SCF energy is -340.7099541102 a.u. (virial theorem = 1.999999999)
# A. Schaefer, Aug. 93
*
7 s
52422.302379 .55499177554E-03
7862.4028346 .42904908025E-02
1789.3456119 .22045863611E-01
506.34777379 .86024250904E-01
164.13258486 .25065604384
58.271492524 .46406525261
21.693058823 .35469876003
4 s
247.68554852 .42245021010E-02
73.599126350 .36550770222E-01
27.471365920 .10064616975
5.6442826290 -.31395190953
2 s
2.6461037546 1.4698752120
1.2467692292 .66601121192
1 s
.31413446978 1.0000000000
1 s
.11336115228 1.0000000000
6 p
472.33022925 .26135081478E-02
111.60187945 .20585993403E-01
35.448210709 .93109825321E-01
12.991398157 .26178526773
5.0490913004 .43577056783
1.9936219468 .34938438666
1 p
.66539035981 1.0000000000
1 p
.25520133481 1.0000000000
1 p
.90357538724E-01 1.0000000000
*
p 73211_51111
# p (14s9p) / [5s5p] {73211/51111}
# SCF energy is -340.7099325891 a.u. (virial theorem = 1.999999999)
# A. Schaefer, Aug. 93
*
7 s
52426.999039 .55207164000E-03
7863.2389139 .42678804982E-02
1789.5189572 .21931478975E-01
506.27424156 .85666715030E-01
164.60690059 .24840815002
58.391461573 .46336939019
21.643444805 .35349868954
3 s
99.011550837 .21895391707E-01
30.548913001 .95646948782E-01
5.4538892551 -.29459157382
2 s
2.6489940417 1.3316222037
1.2712073941 .65991494297
1 s
.31651535897 1.0000000000
1 s
.11419094056 1.0000000000
5 p
529.27310029 .22549489990E-02
125.17235006 .17972969333E-01
39.862008475 .83004610208E-01
14.679040998 .24353122984
5.7673010673 .43218557692
1 p
2.3172591042 1.0000000000
1 p
.89309091961 1.0000000000
1 p
.30505038988 1.0000000000
1 p
.10076416002 1.0000000000
*
$end
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