remark goes here MASS Pt 195.08 2.000 ATTN, need revision n5 14.01 0.530 idem n4 nz 14.01 0.530 idem na DU 0.0 0.000 dummy atom BOND Pt-n4 133.171 2.089 B3LYP/LACV3P**++ Pt-n5 133.171 2.089 B3LYP/LACV3P**++ Pt-na 128.571 2.054 B3LYP/LACV3P**++ Pt-nz 128.571 2.054 B3LYP/LACV3P**++ c3-n5 293.6 1.499 SOURCE1 1370 0.0000 0.0000 hn-n5 369.0 1.033 SOURCE3 264 0.0054 0.0082 ca-nz 470.3 1.350 SOURCE1 150 0.0091 0.0103 Pt-DU 500.0 1.000 Dummy atom ANGLE Pt-n4-c3 26.906 119.664 B3LYP/LACV3P**++ Pt-n5-c3 26.906 119.664 B3LYP/LACV3P**++ Pt-n4-hn 19.277 106.877 B3LYP/LACV3P**++ Pt-n5-hn 19.277 106.877 B3LYP/LACV3P**++ Pt-na-ca 12.170 122.977 B3LYP/LACV3P**++ Pt-nz-ca 12.170 122.977 B3LYP/LACV3P**++ n4-Pt-n5 78.428 86.918 B3LYP/LACV3P**++ na-Pt-nz 122.886 91.663 B3LYP/LACV3P**++ n5-Pt-na 26.633 90.800 B3LYP/LACV3P**++ n4-Pt-nz 26.633 90.800 B3LYP/LACV3P**++ n4-Pt-na 0.000 180.000 B3LYP/LACV3P**++ n5-Pt-nz 0.000 180.000 B3LYP/LACV3P**++ na-ca-ha 51.200 112.420 same as ha-c2-na nz-ca-ha 51.200 112.420 same as ha-c2-na hn-n5-c3 46.200 110.110 same as hn-n4-c3 n5-c3-hx 49.000 107.910 same as n4-c3-hx hn-n5-hn 40.500 108.110 same as hn-n4-hn ca-ca-nz 70.2 118.34 SOURCE3 54 2.1861 3.6168 ca-ca-nz 70.2 118.34 SOURCE3 54 2.1861 3.6168 ca-nz-ca 67.1 119.80 SOURCE2 1 0.0000 0.0000 DU-Pt-nz 500.000 90.000 Dummy atom DU-Pt-na 500.000 90.000 Dummy atom DU-Pt-n4 500.000 90.000 Dummy atom DU-Pt-n5 500.000 90.000 Dummy atom DU-Pt-DU 0.000 180.000 Dummy atom DIHE n5-Pt-n4-c3 1 1.013 0.000 2.000 B3LYP/LACV3P**++ n4-Pt-n5-c3 1 1.013 0.000 2.000 B3LYP/LACV3P**++ n4-Pt-na-ca 1 0.755 0.000 1.000 B3LYP/LACV3P**++ n5-Pt-nz-ca 1 0.755 0.000 1.000 B3LYP/LACV3P**++ n4-Pt-nz-ca 1 0.000 0.000 0.000 B3LYP/LACV3P**++ n5-Pt-na-ca 1 0.000 0.000 0.000 B3LYP/LACV3P**++ na-Pt-nz-ca 1 0.000 0.000 0.000 B3LYP/LACV3P**++ nz-Pt-na-ca 1 0.000 0.000 0.000 B3LYP/LACV3P**++ c3-n4-Pt-na 1 0.000 0.000 0.000 B3LYP/LACV3P**++ c3-n5-Pt-nz 1 0.000 0.000 0.000 B3LYP/LACV3P**++ c3-n5-Pt-na 1 1.013 0.000 2.000 B3LYP/LACV3P**++ c3-n4-Pt-nz 1 1.013 0.000 2.000 B3LYP/LACV3P**++ n5-Pt-n4-hn 1 0.129 180.000 2.000 B3LYP/LACV3P**++ n4-Pt-n5-hn 1 0.129 180.000 2.000 B3LYP/LACV3P**++ hn-n4-Pt-na 1 0.000 0.000 0.000 B3LYP/LACV3P**++ hn-n5-Pt-nz 1 0.000 0.000 0.000 B3LYP/LACV3P**++ hn-n4-Pt-nz 1 0.129 180.000 2.000 B3LYP/LACV3P**++ hn-n5-Pt-na 1 0.129 180.000 2.000 B3LYP/LACV3P**++ X -c3-n5-X 9 1.400 0.000 3.000 same as X -c3-n4-X X -ca-nz-X 4 1.200 180.000 2.000 same as X -ca-na-X ca-nz-Pt-DU 1 0.000 0.000 0.000 Dummy atom ca-na-Pt-DU 1 0.000 0.000 0.000 Dummy atom hn-n4-Pt-DU 1 0.000 0.000 0.000 Dummy atom hn-n5-Pt-DU 1 0.000 0.000 0.000 Dummy atom c3-n5-Pt-DU 1 0.000 0.000 0.000 Dummy atom c3-n4-Pt-DU 1 0.000 0.000 0.000 Dummy atom IMPROPER ca-ca-na-Pt 1 7.526 180.000 2.000 B3LYP/LACV3P**++ ca-ca-nz-Pt 1 7.526 180.000 2.000 B3LYP/LACV3P**++ na-Pt-nz-n4 1 500.000 180.000 2.000 empirical n4-Pt-n5-na 1 500.000 180.000 2.000 empirical X -X -ca-ha 1 1.1 180.000 2.000 based on X-X-ca-hc NONBON Pt 2.5400 0.3820 ATTN, need revision n5 1.8240 0.1700 OPLS nz 1.8240 0.1700 OPLS DU 0.0000 0.0000 Dummy atom