$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