$basis * ga TZV # ga (17s12p6d) / [6s5p2d] {842111/63111/51} # only 2 p GTOs for 4p AO # SCF energy is -1923.2179912187 a.u. (virial theorem = 1.999999998) # R. Ahlrichs, Sept. 93 * 8 s 435548.66254 .23646329650E-03 65289.589031 .18335271776E-02 14858.784256 .95371863081E-02 4205.9734729 .38803412468E-01 1369.6416431 .12661604848 492.30348905 .30175310292 191.41923233 .43543934218 75.840558665 .23282363780 4 s 474.30810613 -.26743707958E-01 147.10297560 -.12654657542 23.982599435 .58840346839 10.298230094 .56324271589 2 s 16.050381430 -.24516439508 2.6988468784 .74578049593 1 s 1.1428588736 1.0000000000 1 s .20217652251 1.0000000000 1 s .71980152032E-01 1.0000000000 6 p 2432.0171070 .22434065928E-02 576.12049582 .18342265336E-01 185.11584354 .87279697167E-01 69.246572556 .25684868351 27.818107777 .42398378107 11.420229938 .25701340043 3 p 42.819661530 -.19326519119E-01 6.3885901000 .31571386917 2.6698993326 .57617792822 1 p 1.0781783834 1.0000000000 1 p .22796559371 1.0000000000 1 p .62836234833E-01 1.0000000000 5 d 103.92331829 .11464613652E-01 30.371094389 .73625747383E-01 10.872078097 .23505107382 4.1549137954 .40318563513 1.5345659145 .40824748152 1 d .51114263830 .20502439263 * $end