Gaussian 09 GINC-KIMIK2063 CBGUSER 000070868 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.2059999999999 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,5,6,7,8,19,20,11,12,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:54NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;;;s1s3;s2s4;s9;s9;s10;s10;s13s14;s15s16;s1s9;s2s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11322.inp" -scrdir="/scratch/" chk=000070868.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 11 19 53 12 20 54 5 6 11 21 7 8 12 22 7 23 24 8 25 26 27 28 29 30 13 14 19 31 15 16 20 32 33 34 35 36 17 37 38 17 39 40 18 41 42 18 43 44 45 46 47 48 49 50 51 52 1.456 1.4568 1.0199 1.456 1.457 1.0198 1.534 1.5339 1.5274 1.0996 1.534 1.5339 1.5275 1.0995 1.5277 1.0961 1.0977 1.5276 1.0975 1.0966 1.096 1.0978 1.0976 1.0966 1.543 1.5428 1.5216 1.0996 1.5429 1.543 1.5214 1.0995 1.0973 1.0973 1.0972 1.0974 1.5429 1.0931 1.0965 1.5429 1.0964 1.0933 1.5429 1.0932 1.0965 1.5429 1.0966 1.0932 1.0961 1.0927 1.096 1.0927 1.0973 1.0971 1.0973 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 11 11 19 12 12 20 5 5 5 6 6 11 7 7 7 8 8 12 3 3 3 7 7 23 3 3 3 8 8 25 4 4 4 5 5 27 4 4 4 6 6 29 13 13 13 14 14 19 15 15 15 16 16 20 1 1 1 3 3 33 2 2 2 4 4 35 9 9 9 17 17 37 9 9 9 17 17 39 10 10 10 18 18 41 10 10 10 18 18 43 13 13 13 14 14 45 15 15 15 16 16 47 1 1 1 9 9 49 2 2 2 10 10 51 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 53 53 20 54 54 6 11 21 11 21 21 8 12 22 12 22 22 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 14 19 31 19 31 31 16 20 32 20 32 32 3 33 34 33 34 34 4 35 36 35 36 36 17 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 18 43 44 43 44 44 14 45 46 45 46 46 16 47 48 47 48 48 9 49 50 49 50 50 10 51 52 51 52 52 110.9656 109.5096 109.6627 110.9712 109.5069 109.6533 110.7971 110.6866 108.2375 110.6631 107.6921 108.6582 110.7913 110.684 108.2415 110.682 107.6874 108.6478 111.6997 110.8508 109.9691 108.2172 109.1179 106.8413 111.6941 109.9475 109.9473 109.1693 109.1502 106.8034 111.6849 110.8582 109.9769 108.2209 109.1172 106.8382 111.69 109.9451 109.9515 109.1796 109.1434 106.8025 87.1638 114.7858 111.6266 114.7051 113.1207 112.9956 87.1613 114.7 113.1176 114.7875 111.623 113.0048 110.6942 110.1081 109.8077 109.5348 109.1865 107.4445 110.6927 109.8165 110.1038 109.1833 109.5295 107.4501 87.1591 115.782 114.8603 115.5447 113.4308 108.8978 87.168 115.1387 115.7205 113.3373 115.4873 108.8394 87.1652 115.716 115.1458 115.4855 113.3369 108.841 87.1634 114.8586 115.7833 113.4357 115.5447 108.8916 87.1612 113.7821 115.8607 113.7781 115.8667 109.1496 87.1635 113.7804 115.8666 113.783 115.8618 109.1449 110.914 109.319 110.3701 108.6539 110.2898 107.1988 110.9158 109.3134 110.3621 108.6597 110.2985 107.1962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 19 19 19 53 53 53 11 11 11 53 53 53 20 20 20 54 54 54 12 12 12 54 54 54 6 6 6 11 11 11 21 21 21 5 5 5 11 11 11 21 21 21 5 5 5 6 6 6 21 21 21 8 8 8 12 12 12 22 22 22 7 7 7 12 12 12 22 22 22 7 7 7 8 8 8 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 14 14 14 19 19 19 31 31 31 13 13 13 19 19 19 31 31 31 13 13 13 14 14 14 31 31 31 16 16 16 20 20 20 32 32 32 15 15 15 20 20 20 32 32 32 15 15 15 16 16 16 32 32 32 9 9 9 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 10 10 10 43 43 43 44 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 19 19 19 19 19 19 12 12 12 12 12 12 20 20 20 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 3 33 34 3 33 34 9 49 50 9 49 50 4 35 36 4 35 36 10 51 52 10 51 52 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 1 33 34 1 33 34 1 33 34 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 2 35 36 2 35 36 2 35 36 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 17 37 38 17 37 38 17 37 38 17 39 40 17 39 40 17 39 40 1 49 50 1 49 50 1 49 50 18 41 42 18 41 42 18 41 42 18 43 44 18 43 44 18 43 44 2 51 52 2 51 52 2 51 52 14 45 46 14 45 46 14 45 46 13 45 46 13 45 46 13 45 46 16 47 48 16 47 48 16 47 48 15 47 48 15 47 48 15 47 48 -179.564 -58.3027 59.8082 59.2345 -179.5041 -61.3933 179.5328 -60.6782 56.9932 -59.3559 60.4332 178.1046 -179.5694 59.802 -58.3185 59.2391 -61.3895 -179.51 179.539 -60.6673 56.9928 -59.3556 60.438 178.0981 54.7659 175.537 -66.542 177.9202 -61.3087 56.6123 -63.1015 57.6696 175.5906 -54.774 66.5805 -176.1042 -177.9419 -56.5874 60.728 63.4255 -175.22 -57.9047 60.9186 -60.6808 -178.0848 -175.8495 62.551 -54.8529 -57.805 -179.4044 63.1917 54.8041 175.575 -66.4985 177.9767 -61.2524 56.6741 -63.0567 57.7142 175.6408 -54.8182 66.5449 -176.1398 -177.992 -56.6289 60.6864 63.38 -175.2569 -57.9416 60.9166 -178.0789 -60.6731 -175.8476 -54.8431 62.5627 -57.804 63.2005 -179.3936 -55.2784 -177.5749 66.5213 -177.5725 60.1311 -55.7728 66.5215 -55.7749 -171.6788 55.3012 -66.5043 177.0901 -66.5031 171.6914 55.2858 177.0922 55.2866 -61.119 25.0851 142.1826 -89.4845 141.0642 -101.8383 26.4946 -88.6983 28.3992 156.7321 -25.0853 89.4285 -142.111 -141.1407 -26.6269 101.8337 87.2535 -158.2327 -29.7722 -179.0885 60.7259 -56.5023 -80.3198 159.4946 42.2663 51.3459 -68.8397 173.9321 -25.0829 -142.1042 89.4303 -141.1381 101.8406 -26.6249 87.2505 -29.7708 -158.2363 25.0838 -89.493 142.1838 141.0564 26.4796 -101.8437 -88.6948 156.7284 28.4051 -80.318 159.4986 42.2652 -179.0818 60.7348 -56.4987 51.3475 -68.8359 173.9306 -25.0828 89.7076 -142.5597 -142.4021 -27.6117 100.121 90.8456 -154.364 -26.6314 25.0865 -89.7076 142.5579 -91.1377 154.0681 26.3336 142.3302 27.5361 -100.1985 25.0847 -89.7119 142.5584 142.3216 27.525 -100.2048 -91.146 154.0574 26.3276 -25.083 89.7111 -142.5611 90.8463 -154.3596 -26.6319 -142.4059 -27.6118 100.116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 324 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 87258 LenC2= 13738 LenP2D= 41776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.33D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00288 0.00387 0.00403 0.00449 0.00482 0.00518 0.00564 0.00653 0.00874 0.00939 0.00951 0.00970 0.01852 0.01910 0.02146 0.02226 0.02230 0.02300 0.02357 0.02438 0.02923 0.02959 0.03475 0.03697 0.03760 0.03878 0.03887 0.03902 0.04203 0.04239 0.04308 0.04437 0.04547 0.04655 0.04666 0.04743 0.04762 0.04786 0.04788 0.04793 0.04814 0.04825 0.04833 0.04868 0.04894 0.05280 0.05510 0.05563 0.05598 0.05620 0.05623 0.05684 0.05694 0.06055 0.06204 0.06236 0.06270 0.06280 0.06391 0.06422 0.06915 0.07139 0.07355 0.07849 0.07854 0.08120 0.08174 0.08224 0.08258 0.08309 0.08328 0.08614 0.09013 0.09269 0.09326 0.09342 0.09353 0.10562 0.10591 0.11838 0.11857 0.12133 0.12701 0.12786 0.12827 0.13157 0.13416 0.15581 0.15857 0.18018 0.19771 0.20027 0.20036 0.21891 0.21904 0.21915 0.22220 0.23110 0.24874 0.25606 0.25641 0.26088 0.26089 0.27254 0.27538 0.27684 0.27715 0.27907 0.28264 0.28529 0.28900 0.29062 0.29663 0.29721 0.30222 0.30325 0.31083 0.32443 0.33726 0.33730 0.33736 0.33786 0.33934 0.33949 0.33957 0.33963 0.33972 0.33981 0.33983 0.33986 0.33991 0.34006 0.34059 0.34064 0.34067 0.34076 0.34081 0.34091 0.34112 0.34121 0.34124 0.34225 0.34252 0.34439 0.34449 0.34455 0.34503 0.34508 0.35451 0.37356 0.37416 0.37469 0.42140 0.44362 0.44373 RFO step: Lambda=-1.42893882D-07. 1 2 3 0.00164158 0.00000152 0.00000000 0.00000118 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 2.79499 2.79285 1.94816 2.79499 2.79285 1.94816 2.92634 2.92794 2.91928 2.10761 2.92634 2.92794 2.91928 2.10761 2.91996 2.08864 2.10084 2.92408 2.09993 2.09538 2.08864 2.10084 2.09993 2.09538 2.96981 2.96581 2.89437 2.09669 2.96581 2.96981 2.89437 2.09669 2.09734 2.12033 2.12032 2.09734 2.96753 2.08456 2.09003 2.96663 2.08760 2.08250 2.96663 2.08250 2.08760 2.96753 2.09003 2.08456 2.08729 2.08377 2.08729 2.08377 2.12181 2.09646 2.12181 2.09646 2.00811 1.93989 1.94127 2.00811 1.93990 1.94127 1.92414 1.95985 1.87906 1.93901 1.87588 1.88244 1.92415 1.95985 1.87906 1.93900 1.87588 1.88244 1.94868 1.90936 1.89388 1.94098 1.90856 1.85967 1.95501 1.89853 1.92158 1.90577 1.91802 1.86243 1.94869 1.90937 1.89388 1.94098 1.90856 1.85966 1.95501 1.89853 1.92158 1.90576 1.91802 1.86243 1.55119 2.05141 1.92636 2.06439 1.92954 1.91494 1.55119 2.06439 1.92954 2.05142 1.92636 1.91494 1.95297 1.88000 1.96269 1.90459 1.90311 1.85718 1.95298 1.96269 1.88000 1.90311 1.90458 1.85718 1.55225 2.04989 1.94526 2.04757 1.95537 1.89535 1.55387 1.93780 2.04845 1.96608 2.04861 1.89195 1.55387 2.04845 1.93780 2.04861 1.96608 1.89195 1.55225 1.94527 2.04989 1.95538 2.04757 1.89535 1.55167 1.95512 2.04191 1.95786 2.04525 1.89471 1.55167 1.95786 2.04525 1.95512 2.04191 1.89471 1.94519 1.96998 1.88336 1.90407 1.90143 1.85658 1.94519 1.96998 1.88336 1.90407 1.90143 1.85658 -3.08271 -0.98937 1.05144 0.97442 3.06776 -1.17461 3.11785 -1.01549 1.03089 -0.93998 1.20987 -3.02693 -3.08262 1.05152 -0.98929 0.97450 -1.17454 3.06783 3.11782 -1.01551 1.03086 -0.93999 1.20986 -3.02695 0.96606 3.12217 -1.13864 3.13831 -0.98877 1.03361 -1.07535 1.08076 3.10314 -0.95064 1.15766 -3.09044 -3.13482 -1.02652 1.00857 1.09274 -3.08215 -1.04706 1.11646 -0.96243 -2.98434 -3.00273 1.20158 -0.82034 -0.95108 -3.02996 1.23131 0.96604 3.12215 -1.13865 3.13828 -0.98879 1.03359 -1.07537 1.08074 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-0.00006 -0.00019 -0.00015 -0.00008 -0.00022 -0.00018 0.00052 0.00050 0.00055 0.00048 0.00047 0.00052 0.00038 0.00036 0.00041 0.00010 0.00011 0.00017 0.00011 0.00012 0.00019 0.00018 0.00019 0.00025 0.00015 0.00026 0.00021 0.00026 0.00036 0.00032 0.00021 0.00032 0.00027 -0.00045 -0.00057 -0.00056 -0.00043 -0.00055 -0.00055 -0.00061 -0.00073 -0.00073 0.00045 0.00068 0.00057 0.00053 0.00076 0.00065 0.00057 0.00080 0.00070 -0.00022 0.00014 0.00007 -0.00016 0.00019 0.00012 -0.00011 0.00024 0.00017 0.00043 0.00056 0.00066 0.00051 0.00064 0.00074 0.00056 0.00068 0.00078 -0.00043 -0.00054 -0.00055 -0.00041 -0.00053 -0.00053 -0.00060 -0.00071 -0.00072 -0.00016 0.00019 0.00012 -0.00022 0.00013 0.00007 -0.00011 0.00024 0.00017 0.00045 0.00061 0.00055 0.00049 0.00064 0.00058 0.00051 0.00066 0.00060 -0.00045 -0.00051 -0.00050 -0.00053 -0.00058 -0.00058 -0.00068 -0.00073 -0.00073 -0.00044 -0.00049 -0.00049 -0.00066 -0.00072 -0.00072 -0.00052 -0.00057 -0.00057 0.00043 0.00059 0.00053 0.00049 0.00065 0.00059 0.00047 0.00063 0.00057 0.00020 0.00025 0.00010 0.00020 0.00025 0.00010 -0.00015 0.00013 0.00002 0.00001 -0.00015 0.00013 0.00002 0.00001 -0.00002 0.00001 0.00006 0.00004 0.00001 -0.00001 0.00001 0.00006 0.00001 -0.00001 -0.00003 0.00006 0.00001 0.00004 0.00006 -0.00003 0.00001 0.00004 0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00005 -0.00004 0.00005 -0.00016 -0.00032 -0.00015 -0.00016 -0.00032 -0.00015 -0.00010 0.00010 0.00013 -0.00005 -0.00015 0.00007 -0.00010 0.00010 0.00013 -0.00005 -0.00015 0.00007 0.00013 0.00009 -0.00007 -0.00002 0.00006 -0.00020 -0.00011 -0.00005 0.00003 -0.00006 0.00014 0.00005 0.00013 0.00008 -0.00007 -0.00002 0.00006 -0.00020 -0.00011 -0.00005 0.00003 -0.00006 0.00014 0.00005 0.00011 -0.00022 0.00030 0.00009 0.00014 -0.00030 0.00010 0.00009 0.00014 -0.00022 0.00030 -0.00030 0.00010 -0.00008 -0.00007 -0.00001 -0.00002 0.00008 0.00010 -0.00007 -0.00008 -0.00002 -0.00001 0.00008 0.00007 -0.00007 0.00007 -0.00020 0.00018 -0.00002 0.00004 0.00006 -0.00023 0.00022 -0.00014 0.00006 0.00004 -0.00023 0.00006 -0.00014 0.00022 0.00006 0.00007 0.00007 -0.00007 0.00018 -0.00020 -0.00002 0.00010 0.00002 -0.00011 0.00015 -0.00013 -0.00001 0.00009 0.00015 -0.00013 0.00002 -0.00011 -0.00001 0.00004 -0.00002 -0.00011 -0.00020 0.00027 0.00003 0.00004 -0.00002 -0.00011 -0.00020 0.00027 0.00003 0.00080 0.00079 0.00080 0.00142 0.00141 0.00142 0.00052 0.00028 0.00023 -0.00019 -0.00043 -0.00047 0.00081 0.00080 0.00080 0.00142 0.00142 0.00141 0.00052 0.00029 0.00024 -0.00018 -0.00042 -0.00047 -0.00011 0.00001 -0.00022 -0.00018 -0.00005 -0.00028 0.00005 0.00018 -0.00005 -0.00024 -0.00041 -0.00037 -0.00026 -0.00044 -0.00039 -0.00022 -0.00040 -0.00035 0.00065 0.00069 0.00061 0.00055 0.00060 0.00052 0.00038 0.00043 0.00035 -0.00012 0.00001 -0.00022 -0.00018 -0.00005 -0.00028 0.00004 0.00017 -0.00006 -0.00023 -0.00041 -0.00036 -0.00026 -0.00043 -0.00038 -0.00022 -0.00039 -0.00035 0.00066 0.00063 0.00071 0.00057 0.00054 0.00062 0.00040 0.00036 0.00045 0.00020 0.00001 0.00023 0.00001 -0.00018 0.00004 0.00023 0.00004 0.00026 0.00044 0.00062 0.00051 0.00062 0.00079 0.00069 0.00051 0.00069 0.00058 -0.00056 -0.00078 -0.00080 -0.00046 -0.00067 -0.00070 -0.00080 -0.00101 -0.00103 0.00056 0.00082 0.00077 0.00073 0.00098 0.00093 0.00094 0.00120 0.00115 0.00009 0.00022 0.00015 0.00014 0.00027 0.00020 0.00013 0.00027 0.00019 0.00055 0.00076 0.00081 0.00071 0.00092 0.00097 0.00093 0.00113 0.00119 -0.00055 -0.00079 -0.00077 -0.00044 -0.00068 -0.00066 -0.00078 -0.00102 -0.00100 0.00013 0.00027 0.00019 0.00008 0.00021 0.00014 0.00013 0.00026 0.00019 0.00056 0.00077 0.00068 0.00066 0.00087 0.00078 0.00069 0.00091 0.00082 -0.00057 -0.00066 -0.00067 -0.00068 -0.00077 -0.00079 -0.00085 -0.00094 -0.00095 -0.00055 -0.00064 -0.00066 -0.00083 -0.00092 -0.00094 -0.00067 -0.00076 -0.00077 0.00055 0.00076 0.00067 0.00068 0.00089 0.00080 0.00065 0.00086 0.00077 2.79519 2.79310 1.94827 2.79519 2.79310 1.94827 2.92619 2.92807 2.91930 2.10762 2.92619 2.92807 2.91930 2.10762 2.91994 2.08865 2.10089 2.92412 2.09994 2.09537 2.08865 2.10089 2.09994 2.09537 2.96978 2.96587 2.89438 2.09673 2.96587 2.96978 2.89438 2.09673 2.09735 2.12029 2.12029 2.09735 2.96756 2.08455 2.09004 2.96666 2.08760 2.08248 2.96666 2.08248 2.08760 2.96756 2.09004 2.08455 2.08731 2.08375 2.08731 2.08375 2.12177 2.09651 2.12177 2.09651 2.00795 1.93957 1.94112 2.00795 1.93958 1.94112 1.92404 1.95995 1.87919 1.93896 1.87573 1.88250 1.92405 1.95995 1.87919 1.93896 1.87573 1.88251 1.94881 1.90945 1.89381 1.94096 1.90861 1.85947 1.95490 1.89848 1.92162 1.90571 1.91816 1.86248 1.94882 1.90945 1.89381 1.94097 1.90861 1.85947 1.95491 1.89848 1.92162 1.90571 1.91816 1.86248 1.55130 2.05119 1.92666 2.06448 1.92968 1.91464 1.55130 2.06448 1.92968 2.05120 1.92666 1.91464 1.95307 1.87992 1.96262 1.90458 1.90310 1.85727 1.95308 1.96262 1.87992 1.90310 1.90457 1.85727 1.55232 2.04982 1.94533 2.04737 1.95556 1.89534 1.55391 1.93786 2.04823 1.96629 2.04847 1.89201 1.55391 2.04823 1.93786 2.04847 1.96629 1.89201 1.55232 1.94534 2.04982 1.95556 2.04736 1.89533 1.55177 1.95514 2.04181 1.95801 2.04512 1.89470 1.55177 1.95801 2.04512 1.95514 2.04180 1.89470 1.94524 1.96996 1.88325 1.90388 1.90170 1.85661 1.94524 1.96996 1.88324 1.90388 1.90170 1.85661 -3.08191 -0.98858 1.05224 0.97584 3.06917 -1.17320 3.11837 -1.01521 1.03112 -0.94016 1.20945 -3.02741 -3.08182 1.05232 -0.98850 0.97592 -1.17312 3.06924 3.11835 -1.01523 1.03110 -0.94017 1.20944 -3.02741 0.96595 3.12218 -1.13885 3.13813 -0.98882 1.03333 -1.07530 1.08094 3.10309 -0.95088 1.15724 -3.09081 -3.13508 -1.02696 1.00817 1.09252 -3.08255 -1.04742 1.11710 -0.96173 -2.98373 -3.00217 1.20218 -0.81982 -0.95070 -3.02953 1.23166 0.96593 3.12216 -1.13887 3.13810 -0.98885 1.03330 -1.07533 1.08091 3.10306 -0.95086 1.15727 -3.09079 -3.13505 -1.02692 1.00821 1.09254 -3.08252 -1.04739 1.11707 -2.98374 -0.96175 -3.00221 -0.81984 1.20215 -0.95073 1.23164 -3.02956 -0.98910 -3.12740 1.10703 -3.12740 1.01749 -1.03127 1.10703 -1.03127 -3.08003 0.95870 -1.14523 3.10059 -1.14523 3.03403 0.99667 3.10059 0.99666 -1.04070 0.27009 2.37305 -1.70798 2.39277 -1.78744 0.41471 -1.67707 0.42590 2.62806 -0.27016 1.71907 -2.37490 -2.38127 -0.39204 1.79718 1.67412 -2.61983 -0.43062 -3.02181 1.07452 -0.94553 -1.19269 2.90364 0.88359 1.04221 -1.14465 3.11848 -0.27017 -2.37491 1.71906 -2.38129 1.79715 -0.39206 1.67410 -0.43064 -2.61985 0.27010 -1.70797 2.37306 2.39279 0.41473 -1.78743 -1.67705 2.62807 0.42592 -1.19267 2.90366 0.88360 -3.02180 1.07453 -0.94553 1.04222 -1.14464 3.11849 -0.27001 1.71198 -2.36781 -2.37513 -0.39314 1.81025 1.69847 -2.60272 -0.39933 0.27037 -1.70894 2.36525 -1.69228 2.61160 0.40260 2.37490 0.39559 -1.81341 0.27038 -1.70893 2.36526 2.37491 0.39559 -1.81340 -1.69227 2.61161 0.40261 -0.27002 1.71197 -2.36782 1.69847 -2.60272 -0.39933 -2.37514 -0.39314 1.81024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000014 0.009396 0.001642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.356145e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 11 19 53 12 20 54 5 6 11 21 7 8 12 22 7 23 24 8 25 26 27 28 29 30 13 14 19 31 15 16 20 32 33 34 35 36 17 37 38 17 39 40 18 41 42 18 43 44 45 46 47 48 49 50 51 52 1.479 1.4779 1.0309 1.479 1.4779 1.0309 1.5486 1.5494 1.5448 1.1153 1.5486 1.5494 1.5448 1.1153 1.5452 1.1053 1.1117 1.5474 1.1112 1.1088 1.1053 1.1117 1.1112 1.1088 1.5716 1.5694 1.5316 1.1095 1.5694 1.5716 1.5316 1.1095 1.1099 1.122 1.122 1.1099 1.5703 1.1031 1.106 1.5699 1.1047 1.102 1.5699 1.102 1.1047 1.5703 1.106 1.1031 1.1045 1.1027 1.1045 1.1027 1.1228 1.1094 1.1228 1.1094 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 11 11 19 12 12 20 5 5 5 6 6 11 7 7 7 8 8 12 3 3 3 7 7 23 3 3 3 8 8 25 4 4 4 5 5 27 4 4 4 6 6 29 13 13 13 14 14 19 15 15 15 16 16 20 1 1 1 3 3 33 2 2 2 4 4 35 9 9 9 17 17 37 9 9 9 17 17 39 10 10 10 18 18 41 10 10 10 18 18 43 13 13 13 14 14 45 15 15 15 16 16 47 1 1 1 9 9 49 2 2 2 10 10 51 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 53 53 20 54 54 6 11 21 11 21 21 8 12 22 12 22 22 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 14 19 31 19 31 31 16 20 32 20 32 32 3 33 34 33 34 34 4 35 36 35 36 36 17 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 18 43 44 43 44 44 14 45 46 45 46 46 16 47 48 47 48 48 9 49 50 49 50 50 10 51 52 51 52 52 115.056 111.1476 111.2264 115.0563 111.1479 111.2265 110.2454 112.2912 107.6622 111.0972 107.48 107.8557 110.2456 112.2909 107.6622 111.0967 107.4802 107.8561 111.6513 109.3985 108.5116 111.2099 109.3523 106.5511 112.0138 108.7778 110.0985 109.1924 109.8945 106.7095 111.6516 109.3986 108.5114 111.21 109.3521 106.5509 112.0141 108.7779 110.0985 109.1922 109.8944 106.7094 88.8766 117.5371 110.3726 118.281 110.5546 109.7183 88.8767 118.281 110.5544 117.5377 110.3722 109.7181 111.8971 107.7162 112.4536 109.1252 109.0403 106.4088 111.8975 112.4539 107.7161 109.0402 109.1246 106.4088 88.9374 117.4502 111.4554 117.3172 112.0347 108.5957 89.0304 111.0276 117.3678 112.648 117.3769 108.4006 89.0303 117.3678 111.0276 117.377 112.648 108.4007 88.9374 111.456 117.45 112.0348 117.317 108.5955 88.9044 112.0202 116.993 112.1771 117.1841 108.559 88.9044 112.1772 117.184 112.0203 116.9929 108.559 111.4513 112.8713 107.9086 109.0953 108.944 106.3742 111.4513 112.8714 107.9083 109.0954 108.9442 106.3742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 19 19 19 53 53 53 11 11 11 53 53 53 20 20 20 54 54 54 12 12 12 54 54 54 6 6 6 11 11 11 21 21 21 5 5 5 11 11 11 21 21 21 5 5 5 6 6 6 21 21 21 8 8 8 12 12 12 22 22 22 7 7 7 12 12 12 22 22 22 7 7 7 8 8 8 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 14 14 14 19 19 19 31 31 31 13 13 13 19 19 19 31 31 31 13 13 13 14 14 14 31 31 31 16 16 16 20 20 20 32 32 32 15 15 15 20 20 20 32 32 32 15 15 15 16 16 16 32 32 32 9 9 9 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 10 10 10 43 43 43 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 11 11 11 11 11 11 19 19 19 19 19 19 12 12 12 12 12 12 20 20 20 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 3 33 34 3 33 34 9 49 50 9 49 50 4 35 36 4 35 36 10 51 52 10 51 52 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 1 33 34 1 33 34 1 33 34 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 2 35 36 2 35 36 2 35 36 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 17 37 38 17 37 38 17 37 38 17 39 40 17 39 40 17 39 40 1 49 50 1 49 50 1 49 50 18 41 42 18 41 42 18 41 42 18 43 44 18 43 44 18 43 44 2 51 52 2 51 52 2 51 52 14 45 46 14 45 46 14 45 46 13 45 46 13 45 46 13 45 46 16 47 48 16 47 48 16 47 48 15 47 48 15 47 48 15 47 -176.6264 -56.6867 60.243 55.8302 175.7699 -67.3004 178.6397 -58.1832 59.0659 -53.8567 69.3205 -173.4305 -176.6213 60.2477 -56.6822 55.8345 -67.2965 175.7736 178.6381 -58.1847 59.0642 -53.8574 69.3198 -173.4313 55.3512 178.8869 -65.2391 179.8119 -56.6523 59.2216 -61.6128 61.923 177.7969 -54.4677 66.3289 -177.0693 -179.6118 -58.8153 57.7865 62.6094 -176.594 -59.9922 63.9682 -55.1429 -170.9902 -172.0436 68.8453 -47.0019 -54.4931 -173.6042 70.5486 55.3502 178.8863 -65.24 179.8102 -56.6536 59.2201 -61.6141 61.922 177.7957 -54.4667 66.3299 -177.0684 -179.6103 -58.8137 57.788 62.6106 -176.5928 -59.9911 63.9659 -170.9919 -55.145 -172.0462 -47.0039 68.843 -54.4955 70.5468 -173.6064 -56.6826 -179.1874 63.4149 -179.1871 58.3081 -59.0896 63.415 -59.0898 -176.4875 54.9039 -65.6523 177.6215 -65.6522 173.7915 57.0654 177.6214 57.0651 -59.661 15.5071 136.0107 -97.8139 137.122 -102.3743 23.801 -96.0432 24.4605 150.6358 -15.5114 98.4482 -136.116 -136.4781 -22.5184 102.9174 95.8661 -150.1743 -24.7385 -173.1417 61.553 -54.1835 -68.3439 166.3509 50.6144 59.7066 -65.5987 178.6648 -15.5113 -136.1159 98.4483 -136.4787 102.9167 -22.5191 95.8659 -24.7387 -150.1745 15.5069 -97.8142 136.0104 137.1221 23.801 -102.3745 -96.0431 150.6358 24.4603 -68.3424 166.3522 50.6156 -173.1408 61.5537 -54.1828 59.7076 -65.5978 178.6656 -15.5025 98.0452 -135.7049 -136.1229 -22.5752 103.6747 97.2755 -149.1768 -22.9269 15.5235 -97.8775 135.5574 -96.9213 149.6777 23.1126 136.1201 22.7191 -103.846 15.5234 -97.8778 135.5571 136.1199 22.7188 -103.8463 -96.9214 149.6775 23.1124 -15.5024 98.0455 -135.7047 97.2763 -149.1759 -22.926 -136.1225 -22.5746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:17,18,13,14,15,16,5,6,7,8,19,20,11,12,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:54NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;;;s1s3;s2s4;s9;s9;s10;s10;s13s14;s15s16;s1s9;s2s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6401279 0.0831725 0.0747293 -9.89712 -9.88702 -9.88702 -9.88050 -9.88048 -9.87754 -9.87753 -9.87673 -9.87673 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0.27401 0.27844 0.27932 0.29032 0.29115 0.29122 0.31043 0.31304 0.31922 0.31949 0.32447 0.32766 0.33758 0.34053 0.34468 0.35052 0.35628 0.36067 0.36676 0.36992 0.38149 0.38461 0.39070 0.39665 0.39908 0.40809 0.41463 0.42413 0.42967 0.43202 0.43629 0.44049 0.45746 0.46328 0.47636 0.48587 0.49695 0.50003 0.50129 0.50345 0.51339 0.51739 0.52217 0.53263 0.54701 0.54968 0.55389 0.55802 0.56583 0.57137 0.59292 0.60379 0.61339 0.64329 0.67452 0.69772 0.72492 0.75332 0.78932 0.80111 0.81765 0.83619 0.84758 0.87599 0.88541 0.89485 0.91109 0.92019 0.94890 0.95001 0.95097 0.95690 0.97412 0.98345 0.99139 1.00026 1.01297 1.02355 1.02984 1.05257 1.05525 1.05977 1.06796 1.07020 1.08149 1.08488 1.10075 1.11281 1.11383 1.11774 1.13774 1.14970 1.15002 1.15704 1.17435 1.18512 1.19441 1.20159 1.20283 1.21654 1.23253 1.25127 1.26408 1.26981 1.27210 1.28290 1.29437 1.30820 1.36259 1.38977 1.47329 1.47778 1.48981 1.51490 1.53007 1.63726 1.64650 22.48404 22.52105 22.53621 22.57526 22.58030 22.59605 22.60641 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-0.03645 -0.10634 0.09924 0.43631 -0.02205 -0.06748 0.20508 -0.47476 0.30959 0.31481 0.55363 -0.42103 -0.23216 0.37020 -0.31926 0.02749 -0.13567 -0.26072 0.18620 -0.24922 0.61118 0.29605 0.36424 0.37130 0.47099 0.54229 -0.33722 -0.18829 -0.01561 0.04216 0.09881 -0.04889 0.11151 -0.12231 0.07627 0.10093 -0.04331 -0.17771 0.14720 0.16385 0.06230 0.11797 0.16678 0.00995 -0.06003 0.01421 -0.00466 0.20994 -0.09892 0.16130 -0.06438 0.19720 0.57251 -0.52421 -0.01238 0.00305 -0.00156 -0.01402 -0.01147 0.00344 -0.00692 0.00412 -0.01598 -0.02730 0.04183 -0.02608 -0.00372 0.04323 0.03087 0.02256 0.02427 0.00705 -0.02338 0.01587 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.0000 -1.6818 0.0018 1.6818 -123.8233 -128.7791 -118.9951 0.0046 4.6894 0.0053 0.0425 -4.9133 4.8707 0.0046 4.6894 0.0053 -0.0018 -2.7901 -0.0073 0.0052 -20.6321 -0.0241 -0.0093 1.3515 0.0012 3.1620 -17226.8606 -2301.8627 -294.5287 0.0649 96.7247 0.0799 0.0352 25.8012 0.0299 -3269.5596 -2688.6255 -419.8833 0.1184 35.1311 -0.0084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:17,18,13,14,15,16,5,6,7,8,19,20,11,12,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:54NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;;;s1s3;s2s4;s9;s9;s10;s10;s13s14;s15s16;s1s9;s2s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5864386 0.0822150 0.0731501 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 249 249 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 87258 LenC2= 13646 LenP2D= 41360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.53D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 249 249 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -814.058906353129 -814.203388599542 -0.144482246413 -814.571588824712 -0.368200225170 -814.572691746901 -0.001102922190 -814.576484223542 -0.003792476641 -814.576552822137 -0.000068598594 -814.576566058495 -0.000013236358 -814.575814236433 0.000751822062 -814.575816584813 -0.000002348379 -814.575816542536 0.000000042276 -814.575816621104 -0.000000078568 -814.575816621544 -0.000000000441 -814.575816621719 -0.000000000175 -814.575816621725 -0.000000000006 -814.575816622 14 8.115503453614e+02 -4.944875350850e+03 1.792261703843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237346 IEndB= 237346 NGot= 402653184 MDV= 402504571 LenX= 402504571 LenY= 402432306 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. -1.76070717e-05 -6.61667161e-01 7.09230978e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003456376 0.009004278 0.011240756 -0.003357707 0.009029188 -0.011230985 -0.001256529 0.000704375 0.010936640 0.001341668 0.000707729 -0.010988242 0.003076835 0.001814978 -0.006582050 -0.000068413 -0.000780810 -0.003901551 -0.003148919 0.001777667 0.006502307 0.000099174 -0.000831804 0.003838890 0.008383168 -0.020112652 0.029419131 -0.008327662 -0.020042035 -0.029462016 0.010773056 -0.001020715 -0.007024641 -0.010864222 -0.001013688 0.006880737 -0.018682509 -0.001089496 -0.021769615 0.011678042 0.023633698 -0.019812037 -0.011650715 0.023590648 0.019745410 0.018710983 -0.001113312 0.021795054 -0.010628873 0.009700243 0.021241299 0.010650979 0.009691906 -0.021288247 -0.004681921 0.004644940 -0.017242731 0.004565153 0.004551260 0.017205967 -0.000010377 0.000477949 -0.009106043 -0.000003616 0.000501283 0.009174190 -0.007051930 0.002878778 -0.000322120 -0.002352437 -0.000775104 0.008138365 -0.001431957 0.000652819 0.008264433 -0.004835898 -0.006464512 -0.001969729 0.007076166 0.002928251 0.000354094 0.002356384 -0.000807027 -0.008086437 0.001419503 0.000643498 -0.008212547 0.004830985 -0.006439603 0.001963767 0.001880588 0.000652339 -0.002876185 -0.001897108 0.000656924 0.002920512 -0.000768574 0.002062225 0.006537054 -0.005046919 -0.016131920 -0.000457215 0.005080012 -0.016177470 0.000493956 0.000777843 0.002039066 -0.006473390 -0.007321870 -0.004872417 -0.002620304 0.003082194 -0.001678595 0.004601008 0.000241605 -0.005431736 0.002890412 0.006848777 0.004768774 0.000649075 -0.006889386 0.004808822 -0.000637022 -0.000230547 -0.005442118 -0.002842245 -0.003081361 -0.001669693 -0.004590764 0.007285379 -0.004854757 0.002606592 0.000237549 0.000466713 -0.004696632 -0.005154261 0.006179993 0.003327695 -0.000240928 0.000486314 0.004726519 0.005146328 0.006163331 -0.003317823 -0.011566499 -0.014246692 -0.000708029 0.000839232 0.002057906 0.005260450 0.011553304 -0.014221879 0.000729869 -0.000826075 0.002057732 -0.005236045 0.001743963 0.002934001 -0.010010055 -0.001758034 0.002950407 0.010020521 0.029462016 0.008841820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -814.603331089883 -814.603467124983 -0.000136035100 -814.603087187574 0.000379937409 -814.603088230889 -0.000001043314 -814.603089372272 -0.000001141383 -814.603089720128 -0.000000347856 -814.603089729969 -0.000000009841 -814.603089730147 -0.000000000179 -814.603089730193 -0.000000000046 -814.603089730 9 8.101460039071e+02 -4.897846217218e+03 1.769599005896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237346 IEndB= 237346 NGot= 402653184 MDV= 402504571 LenX= 402504571 LenY= 402432306 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.968396 -13.968395 -9.907421 -9.907420 -9.906154 -9.906151 -9.892290 -9.892290 -9.888210 -9.888207 -9.884065 -9.884065 -9.882930 -9.882930 -9.882826 -9.882743 -9.877869 -9.877869 -9.869820 -9.869738 -0.812278 -0.811580 -0.754165 -0.752290 -0.740162 -0.686796 -0.653468 -0.641650 -0.622296 -0.586658 -0.579343 -0.577845 -0.550957 -0.539903 -0.537085 -0.530774 -0.505186 -0.485639 -0.476150 -0.476100 -0.427672 -0.422195 -0.421859 -0.418006 -0.406435 -0.395080 -0.394963 -0.388025 -0.385845 -0.377670 -0.373778 -0.363539 -0.353508 -0.350404 -0.335655 -0.327758 -0.327516 -0.320232 -0.315781 -0.307668 -0.304552 -0.304087 -0.300473 -0.289730 -0.286354 -0.283635 -0.274193 -0.266126 -0.261686 -0.259706 -0.256306 -0.253501 -0.251273 -0.247458 -0.240574 -0.239251 -0.158182 -0.156441 0.063967 0.067767 0.081795 0.081876 0.091335 0.095222 0.095614 0.098540 0.102016 0.102189 0.108843 0.113956 0.117451 0.117893 0.125002 0.134065 0.135691 0.147191 0.147874 0.151603 0.153742 0.158962 0.161667 0.166250 0.169939 0.172211 0.176275 0.179767 0.182473 0.185602 0.185967 0.186641 0.191004 0.195049 0.196772 0.200883 0.205370 0.208685 0.210777 0.213284 0.216013 0.221231 0.235444 0.237029 0.239206 0.243445 0.245718 0.250964 0.252105 0.254798 0.256056 0.261571 0.271600 0.276835 0.276992 0.278259 0.280181 0.283605 0.293975 0.304712 0.308523 0.309741 0.313711 0.318493 0.319109 0.327985 0.332846 0.340979 0.346942 0.349371 0.352873 0.355790 0.364848 0.378602 0.383120 0.384999 0.387452 0.389407 0.397010 0.404186 0.410771 0.412076 0.419282 0.425055 0.429231 0.449411 0.453821 0.465304 0.465742 0.478472 0.478934 0.494992 0.497003 0.505144 0.507448 0.515691 0.521198 0.524926 0.529037 0.533616 0.542594 0.549364 0.565425 0.578478 0.598484 0.607758 0.651714 0.654356 0.689494 0.734302 0.759619 0.789321 0.803076 0.813490 0.825139 0.838547 0.876532 0.882858 0.884622 0.898374 0.915672 0.947178 0.951087 0.954819 0.962060 0.966012 0.975936 0.982208 0.993081 1.001753 1.013584 1.022593 1.035034 1.039317 1.047700 1.049998 1.053510 1.069075 1.072504 1.088250 1.091997 1.100133 1.101910 1.120782 1.124907 1.129771 1.133831 1.135747 1.155155 1.171226 1.176689 1.177170 1.194306 1.207690 1.231516 1.238459 1.246423 1.254056 1.263048 1.266904 1.275795 1.346655 1.376302 1.456325 1.473417 1.499537 1.502001 1.522577 1.614166 1.634206 22.470528 22.506795 22.522761 22.567735 22.575386 22.588093 22.605129 22.605136 22.625624 22.633958 22.648344 22.667237 22.677564 22.703598 22.708182 22.711238 22.711349 22.726377 31.532001 31.538759 22.048645 22.048778 15.958535 15.958567 15.958172 15.958572 15.958355 15.958380 15.958242 15.958580 15.958257 15.958269 15.958790 15.958799 15.958272 15.957002 15.958257 15.958258 15.958290 15.956718 1.710336 1.722916 1.328500 1.353945 1.361894 1.435717 1.398499 1.458883 1.520161 1.495526 1.370018 1.407028 1.528025 1.328439 1.376060 1.368037 1.341568 1.109461 1.173632 1.212552 1.070850 1.057519 0.991274 1.076450 1.008243 1.050682 1.096722 1.131989 1.254025 1.111582 1.233024 1.060432 1.094695 1.129537 1.109557 0.997373 1.002603 1.232540 1.148607 1.294230 1.164422 1.199055 1.264972 1.281440 1.222514 1.199029 1.151159 1.234644 1.155962 1.089247 1.305087 1.373730 1.355711 1.436582 1.352826 1.525699 1.626776 1.635277 1.167816 1.194253 1.140161 1.124538 1.167881 1.048526 1.112101 1.078449 1.073519 1.024933 0.938628 1.150949 1.119554 1.060748 1.088374 1.300356 1.187673 1.216979 0.840243 1.167957 1.128656 1.178377 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131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15935 0.83091 0.83732 0.76816 0.97370 1.12316 0.96166 0.14034 0.33954 0.10986 1.15935 0.83091 0.83733 0.76818 0.97359 1.12296 0.96193 0.14030 0.33934 0.11012 1.17429 0.81406 0.72512 0.53387 0.86868 0.87219 0.89495 -0.02227 0.01345 0.11735 1.17429 0.81406 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.243996 -0.244009 0.008295 0.008445 -0.459043 -0.481226 -0.459006 -0.481145 -0.092450 -0.092528 -0.479353 -0.479391 -0.512960 -0.486804 -0.486794 -0.512901 -0.461905 -0.461911 -0.433173 -0.433145 0.193927 0.193866 0.234616 0.188632 0.199094 0.198436 0.234711 0.188571 0.199070 0.198380 0.241001 0.241075 0.210597 0.192798 0.192840 0.210522 0.226471 0.222543 0.223847 0.233052 0.233078 0.223835 0.222537 0.226432 0.220539 0.226127 0.220560 0.226114 0.187018 0.214775 0.187016 0.214782 0.229077 0.229063 0.00000 -9.90615 -9.89229 -9.89229 -9.88821 -9.88821 -9.88407 -9.88407 -9.88293 -9.88293 -9.88283 -9.88274 -9.87787 -9.87787 -9.86982 -9.86974 -0.81228 -0.81158 -0.75417 -0.75229 -0.74016 -0.68680 -0.65347 -0.64165 -0.62230 -0.58666 -0.57934 -0.57785 -0.55096 -0.53990 -0.53709 -0.53077 -0.50519 -0.48564 -0.47615 -0.47610 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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.96840 -13.96839 -9.90742 -9.90742 -9.90615 -9.90615 -9.89229 -9.89229 -9.88821 -9.88821 -9.88407 -9.88407 -9.88293 -9.88293 -9.88283 -9.88274 -9.87787 -9.87787 -9.86982 -9.86974 -0.81228 -0.81158 -0.75417 -0.75229 -0.74016 -0.68680 -0.65347 -0.64165 -0.62230 -0.58666 -0.57934 -0.57785 -0.55096 -0.53990 -0.53709 -0.53077 -0.50519 -0.48564 -0.47615 -0.47610 -0.42767 -0.42219 -0.42186 -0.41801 -0.40644 -0.39508 -0.39496 -0.38803 -0.38585 -0.37767 -0.37378 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6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15936 0.83099 0.83276 0.76836 0.96196 1.12686 0.95476 0.15702 0.36044 0.12697 1.15936 0.83099 0.83276 0.76836 0.96198 1.12681 0.95481 0.15703 0.36039 0.12700 1.17434 0.81409 0.72391 0.55080 0.85814 0.86428 0.88857 -0.02035 0.01236 0.12727 1.17434 0.81409 0.72391 0.55079 0.85813 0.86428 0.88857 -0.02034 0.01236 0.12727 1.17429 0.81419 0.72138 0.63694 0.87017 0.89185 0.89600 0.07159 0.17402 0.18813 1.17430 0.81417 0.72070 0.64367 0.86676 0.88540 0.90129 0.09643 0.15944 0.19791 1.17429 0.81419 0.72138 0.63694 0.87017 0.89186 0.89598 0.07159 0.17405 0.18810 1.17430 0.81417 0.72070 0.64367 0.86676 0.88540 0.90130 0.09643 0.15943 0.19793 1.17438 0.81408 0.72826 0.56587 0.84402 0.85386 0.89775 0.05295 0.02706 0.10981 1.17438 0.81408 0.72826 0.56587 0.84402 0.85385 0.89776 0.05295 0.02707 0.10980 1.17435 0.81417 0.72895 0.65802 0.86666 0.84905 0.90716 0.08795 0.14342 0.20249 1.17435 0.81417 0.72895 0.65802 0.86666 0.84902 0.90720 0.08795 0.14338 0.20254 1.17434 0.81425 0.72664 0.63739 0.87782 0.84876 0.91146 0.18405 0.10448 0.21731 1.17435 0.81426 0.72903 0.62340 0.86794 0.85174 0.91739 0.11889 0.13555 0.24549 1.17435 0.81426 0.72903 0.62340 0.86794 0.85175 0.91737 0.11888 0.13561 0.24544 1.17434 0.81425 0.72664 0.63739 0.87783 0.84876 0.91144 0.18406 0.10447 0.21729 1.17434 0.81430 0.72740 0.61577 0.84840 0.86490 0.92354 0.10179 0.12098 0.24050 1.17434 0.81430 0.72740 0.61577 0.84840 0.86490 0.92355 0.10179 0.12095 0.24054 1.17435 0.81420 0.73380 0.63520 0.80552 0.90853 0.91189 0.06435 0.16356 0.20596 1.17435 0.81420 0.73380 0.63520 0.80553 0.90852 0.91189 0.06436 0.16352 0.20599 0.51514 0.30608 0.51514 0.30607 0.51251 0.25539 0.51295 0.31099 0.51289 0.29668 0.51499 0.29145 0.51251 0.25539 0.51295 0.31100 0.51289 0.29668 0.51499 0.29145 0.51761 0.26634 0.51761 0.26634 0.51553 0.28400 0.51330 0.30396 0.51330 0.30396 0.51553 0.28400 0.51722 0.26012 0.51355 0.27725 0.51304 0.26816 0.51755 0.25663 0.51755 0.25663 0.51304 0.26816 0.51355 0.27725 0.51722 0.26012 0.51462 0.27634 0.51686 0.26480 0.51462 0.27633 0.51686 0.26480 0.51228 0.30528 0.51595 0.27875 0.51228 0.30528 0.51595 0.27875 0.50696 0.25922 0.50696 0.25922 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.279470 -0.279471 0.006595 0.006590 -0.438559 -0.460084 -0.438558 -0.460082 -0.068040 -0.068036 -0.432221 -0.432223 -0.496483 -0.478031 -0.478032 -0.496485 -0.431940 -0.431941 -0.417366 -0.417368 0.178783 0.178788 0.232103 0.176058 0.190429 0.193554 0.232104 0.176056 0.190428 0.193554 0.216053 0.216052 0.200471 0.182739 0.182742 0.200469 0.222659 0.209199 0.218795 0.225824 0.225824 0.218796 0.209200 0.222659 0.209041 0.218339 0.209041 0.218339 0.182440 0.205293 0.182440 0.205294 0.233818 0.233819 0.00000 3.31135956e-05 -5.91827763e-01 8.49307444e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -1.5043 0.0002 1.5043 -122.9768 -128.4363 -120.4446 0.0007 4.5433 0.0011 0.9758 -4.4837 3.5080 0.0007 4.5433 0.0011 -0.0011 -0.2233 -0.0176 -0.0014 -15.9913 0.0002 -0.0010 2.7565 -0.0047 -0.3254 -17194.5777 -2511.3437 -297.0419 0.0615 109.7341 0.0457 0.2386 -20.6537 0.2239 -3317.9258 -2757.1174 -454.9357 0.1118 6.6069 0.0058 0 -814.6030897 6.337E-9 2.888E-5 0.7254509,-3.3335337,2.6080829,0.0005474,3.3778336,0.0008371 C01 [X(C18H34N2)] 0.0000331 -0.5918278 0.0000849 @ 0.000052014 0.000092884 0.000003122 -0.000052156 0.000093264 -0.000003016 -0.000016377 0.000090519 0.000022144 0.000016766 0.000090084 -0.000022115 0.000025120 -0.000054644 -0.000056863 0.000004932 -0.000048879 -0.000007619 -0.000025440 -0.000054293 0.000056488 -0.000004987 -0.000048870 0.000007594 -0.000022878 0.000020457 0.000016014 0.000022711 0.000020317 -0.000015988 0.000040096 -0.000090106 0.000012163 -0.000040728 -0.000090212 -0.000012379 0.000012398 -0.000012995 0.000015051 0.000007825 0.000033380 0.000017711 -0.000007693 0.000033503 -0.000017897 -0.000012100 -0.000013167 -0.000015159 -0.000004371 0.000012073 -0.000023999 0.000004309 0.000012163 0.000024067 -0.000117147 0.000005042 -0.000005459 0.000117469 0.000004766 0.000005485 0.000008389 -0.000012312 -0.000006966 -0.000008323 -0.000012173 0.000007074 -0.000003712 0.000008000 0.000017991 -0.000014546 0.000007164 0.000019049 0.000003365 0.000012263 0.000005372 -0.000006764 0.000003810 0.000008544 0.000003808 0.000007979 -0.000017834 0.000014610 0.000007091 -0.000018924 -0.000003358 0.000012207 -0.000005380 0.000006821 0.000003869 -0.000008541 0.000027140 -0.000032472 -0.000020818 -0.000027233 -0.000032479 0.000020884 -0.000008484 0.000010238 0.000003216 0.000005291 0.000009908 -0.000009382 -0.000005175 0.000009721 0.000009304 0.000008655 0.000010235 -0.000003132 0.000004433 0.000010587 -0.000002517 -0.000007268 -0.000012803 0.000004939 0.000012205 -0.000002449 0.000003268 -0.000016564 -0.000014432 -0.000006913 0.000016579 -0.000014444 0.000006905 -0.000012206 -0.000002439 -0.000003276 0.000007113 -0.000012759 -0.000004988 -0.000004557 0.000010581 0.000002484 -0.000012397 0.000007447 -0.000006530 0.000005717 -0.000008055 -0.000002997 0.000012353 0.000007454 0.000006647 -0.000005716 -0.000008104 0.000003064 -0.000004290 0.000016105 -0.000008064 0.000020050 -0.000017442 0.000018899 0.000004343 0.000016195 0.000007958 -0.000020121 -0.000017308 -0.000018812 -0.000009437 -0.000033243 -0.000044521 0.000009511 -0.000033225 0.000044653 244.2059999999999 AuxInfo=1/0/N:17,18,13,14,15,16,5,6,7,8,19,20,11,12,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:54NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;;;s1s3;s2s4;s9;s9;s10;s10;s13s14;s15s16;s1s9;s2s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000070868 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C18H34N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,5,6,7,8,19,20,11,12,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:54NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;;;s1s3;s2s4;s9;s9;s10;s10;s13s14;s15s16;s1s9;s2s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12041.inp" -scrdir="/scratch/" chk=000070868-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000029 0.004821 0.001580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.568737e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1503.4981118546 268 616 268 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C18H34N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:17,18,13,14,15,16,5,6,7,8,19,20,11,12,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:54NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;;;s1s3;s2s4;s9;s9;s10;s10;s13s14;s15s16;s1s9;s2s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5864387 0.0822150 0.0731501 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 87258 LenC2= 13646 LenP2D= 41360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.53D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 249 249 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -814.133823419184 -814.263892648721 -0.130069229537 -814.598424430928 -0.334531782208 -814.599202451142 -0.000778020213 -814.603383223565 -0.004180772424 -814.603456773431 -0.000073549866 -814.603470630976 -0.000013857545 -814.603084744894 0.000385886081 -814.603087052426 -0.000002307531 -814.603087003436 0.000000048990 -814.603087090389 -0.000000086953 -814.603087090642 -0.000000000253 -814.603087090791 -0.000000000150 -814.603087090829 -0.000000000038 -814.603087091 14 8.101460081261e+02 -4.897846195332e+03 1.769598988261e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237802 IEndB= 237802 NGot= 402653184 MDV= 402504115 LenX= 402504115 LenY= 402431850 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. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.78D+02 2.24D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.07D+01 5.12D-01. 162 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 2.36D-02 1.28D-02. 162 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 3.73D-06 1.32D-04. 57 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.01D-10 7.00D-07. 3 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 4.49D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.06D-14 Solved reduced A of dimension 708 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.840 0.000 201.981 -2.902 0.001 162.174 318.159 0.000 307.132 -3.155 0.000 299.811 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5673.100S Fri Jun 9 01:06:38 2017 -13.96840 -13.96839 -9.90742 -9.90742 -9.90615 -9.90615 -9.89229 -9.89229 -9.88821 -9.88821 -9.88407 -9.88407 -9.88293 -9.88293 -9.88283 -9.88274 -9.87787 -9.87787 -9.86982 -9.86974 -0.81228 -0.81158 -0.75417 -0.75229 -0.74016 -0.68680 -0.65347 -0.64165 -0.62230 -0.58666 -0.57934 -0.57785 -0.55096 -0.53990 -0.53709 -0.53077 -0.50519 -0.48564 -0.47615 -0.47610 -0.42767 -0.42219 -0.42186 -0.41801 -0.40644 -0.39508 -0.39496 -0.38803 -0.38585 -0.37767 -0.37378 -0.36354 -0.35351 -0.35040 -0.33565 -0.32776 -0.32752 -0.32023 -0.31578 -0.30767 -0.30455 -0.30409 -0.30047 -0.28973 -0.28635 -0.28364 -0.27419 -0.26613 -0.26169 -0.25971 -0.25631 -0.25350 -0.25127 -0.24746 -0.24057 -0.23925 -0.15818 -0.15644 0.06397 0.06777 0.08180 0.08188 0.09134 0.09522 0.09561 0.09854 0.10202 0.10219 0.10884 0.11396 0.11745 0.11789 0.12500 0.13406 0.13569 0.14719 0.14787 0.15160 0.15374 0.15896 0.16167 0.16625 0.16994 0.17221 0.17628 0.17977 0.18247 0.18560 0.18597 0.18664 0.19100 0.19505 0.19677 0.20088 0.20537 0.20868 0.21078 0.21328 0.21601 0.22123 0.23544 0.23703 0.23921 0.24345 0.24572 0.25096 0.25211 0.25480 0.25606 0.26157 0.27160 0.27684 0.27699 0.27826 0.28018 0.28360 0.29397 0.30471 0.30852 0.30974 0.31371 0.31849 0.31911 0.32799 0.33285 0.34098 0.34694 0.34937 0.35287 0.35579 0.36485 0.37860 0.38312 0.38500 0.38745 0.38941 0.39701 0.40419 0.41077 0.41208 0.41928 0.42505 0.42923 0.44941 0.45382 0.46530 0.46574 0.47847 0.47893 0.49499 0.49700 0.50514 0.50745 0.51569 0.52120 0.52493 0.52904 0.53362 0.54259 0.54936 0.56542 0.57848 0.59848 0.60776 0.65171 0.65436 0.68949 0.73430 0.75962 0.78932 0.80308 0.81349 0.82514 0.83855 0.87653 0.88286 0.88462 0.89837 0.91567 0.94718 0.95109 0.95482 0.96206 0.96601 0.97594 0.98221 0.99308 1.00175 1.01358 1.02259 1.03503 1.03932 1.04770 1.05000 1.05351 1.06907 1.07250 1.08825 1.09200 1.10013 1.10191 1.12078 1.12491 1.12977 1.13383 1.13575 1.15515 1.17123 1.17669 1.17717 1.19431 1.20769 1.23152 1.23846 1.24642 1.25406 1.26305 1.26690 1.27580 1.34666 1.37630 1.45633 1.47342 1.49954 1.50200 1.52258 1.61417 1.63421 22.47053 22.50680 22.52276 22.56774 22.57539 22.58809 22.60513 22.60514 22.62562 22.63396 22.64834 22.66724 22.67756 22.70360 22.70818 22.71124 22.71135 22.72638 31.53200 31.53876 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.279472 -0.279473 0.006601 0.006597 -0.438558 -0.460084 -0.438555 -0.460081 -0.068049 -0.068044 -0.432224 -0.432226 -0.496485 -0.478029 -0.478030 -0.496487 -0.431943 -0.431943 -0.417361 -0.417363 0.178779 0.178785 0.232102 0.176056 0.190428 0.193553 0.232102 0.176055 0.190427 0.193554 0.216058 0.216056 0.200472 0.182740 0.182743 0.200470 0.222660 0.209202 0.218796 0.225824 0.225824 0.218797 0.209202 0.222660 0.209043 0.218340 0.209043 0.218339 0.182440 0.205293 0.182440 0.205293 0.233817 0.233818 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C C C C C C C C C C C C C -0.045654 -0.045656 0.185380 0.185382 -0.030399 -0.076102 -0.030398 -0.076100 0.148009 0.148012 -0.049013 -0.049014 -0.064624 -0.033409 -0.033410 -0.064625 -0.004561 -0.004560 -0.029628 -0.029630 0.00000 3.74208151e-05 -5.91831733e-01 -4.00582570e-05 2.53839500e+02 1.54432188e-04 2.01981089e+02 -2.90189046e+00 5.75141707e-04 1.62173691e+02 -7.5483 -3.1993 -0.0006 0.0004 0.0011 5.6353 17.1799 32.1681 32.3977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1782 31.7308 32.3515 38.8698 45.5408 58.1603 80.2101 80.6572 111.5096 112.6366 131.3886 131.5669 142.9964 168.7787 173.3771 212.9563 223.3086 248.8910 264.1066 294.1217 320.2474 383.2617 396.2319 421.2197 421.9371 447.2508 464.5986 489.9392 509.9834 592.6144 639.5944 642.0022 666.2388 669.4688 758.8722 761.4286 771.4893 783.0185 783.2153 784.3176 835.3650 870.4348 871.1452 877.4963 896.1576 896.7606 907.7848 932.4392 934.6476 941.0419 951.2277 957.8560 960.7816 962.4973 964.4839 977.8116 1015.1889 1018.5664 1026.6931 1053.2228 1060.3630 1061.1791 1070.0349 1087.4674 1092.4708 1106.1243 1109.3435 1117.7603 1139.2871 1144.1790 1145.4585 1157.1232 1170.5996 1174.5464 1175.3879 1179.5994 1189.0134 1206.7760 1212.1594 1212.4256 1221.7273 1228.2446 1233.0026 1233.3934 1242.4400 1242.7752 1243.4993 1243.8448 1247.7663 1258.1189 1263.4881 1267.7036 1278.4294 1289.5363 1304.3568 1305.0412 1313.3891 1314.6410 1332.9852 1333.6698 1346.4888 1347.2098 1350.3357 1363.2061 1381.5515 1381.5578 1444.9159 1445.2066 1453.8441 1453.8873 1458.6448 1459.8559 1459.8729 1460.2871 1468.8975 1471.3093 1473.6797 1475.4639 1480.2718 1480.7271 1489.1408 1489.3374 2823.0095 2823.1434 2832.3749 2833.1927 2915.9740 2918.6094 2948.8148 2949.8476 2955.0905 2959.4598 2969.2772 2969.2841 2983.4229 2983.6977 2990.3659 2990.4084 3002.1814 3002.2024 3008.8958 3011.0711 3011.1754 3019.4711 3019.6857 3019.7264 3046.9434 3047.2491 3068.8138 3068.8337 3079.8158 3079.8287 3099.1665 3099.2206 3414.2475 3414.2641 4.3108 3.5782 2.9051 3.0158 2.5891 2.7955 3.0455 2.6020 2.4055 3.2804 2.5018 2.1433 2.2420 2.6668 3.4918 2.5835 1.7903 2.1204 3.7980 2.9984 2.9536 2.8239 1.7895 1.9714 1.9713 2.8383 2.4574 3.4673 3.2752 2.0783 1.9143 1.8062 1.3205 1.3564 1.5461 1.3798 2.1723 1.3236 1.3502 1.4939 2.0817 2.2268 2.2957 1.6583 1.5890 1.5983 1.4260 1.8133 1.8506 2.1532 1.9054 1.7342 1.2806 1.8794 2.2761 1.8642 2.3461 2.2143 3.0007 1.1778 2.0057 2.4722 1.8741 2.0329 1.4991 2.7154 2.3495 2.2804 1.7069 3.3777 3.2953 2.0882 1.6641 1.2956 1.5272 1.5747 1.5914 1.3108 1.1572 1.1645 1.4986 1.3903 1.2977 1.2917 1.3234 1.3611 1.2935 1.4981 1.3916 1.3905 1.2937 1.2069 1.3223 1.2139 1.3214 1.2617 1.3091 1.3121 1.4793 1.4148 1.5499 1.5424 1.7467 1.5760 1.5452 1.5558 1.2084 1.2112 1.0882 1.0885 1.0893 1.0840 1.0843 1.0891 1.0843 1.0952 1.0972 1.1007 1.1146 1.1146 1.0909 1.0913 1.0711 1.0710 1.0707 1.0705 1.0804 1.0807 1.0677 1.0586 1.0666 1.0651 1.0831 1.0831 1.0870 1.0867 1.0885 1.0885 1.0586 1.0586 1.0970 1.0577 1.0580 1.0930 1.0656 1.0745 1.0921 1.0979 1.1057 1.1057 1.1066 1.1066 1.1067 1.1067 1.0738 1.0738 0.0007 0.0021 0.0018 0.0027 0.0032 0.0056 0.0115 0.0100 0.0176 0.0245 0.0254 0.0219 0.0270 0.0448 0.0618 0.0690 0.0526 0.0774 0.1561 0.1528 0.1785 0.2444 0.1655 0.2061 0.2068 0.3345 0.3125 0.4904 0.5019 0.4300 0.4614 0.4386 0.3453 0.3582 0.5246 0.4713 0.7618 0.4781 0.4880 0.5414 0.8559 0.9941 1.0265 0.7523 0.7519 0.7573 0.6923 0.9289 0.9525 1.1234 1.0158 0.9375 0.6965 1.0258 1.2475 1.0501 1.4246 1.3536 1.8636 0.7698 1.3287 1.6402 1.2643 1.4164 1.0542 1.9575 1.7035 1.6786 1.3053 2.6053 2.5474 1.6473 1.3435 1.0531 1.2431 1.2910 1.3256 1.1247 1.0018 1.0086 1.3179 1.2357 1.1624 1.1578 1.2036 1.2386 1.1785 1.3656 1.2765 1.2967 1.2168 1.1428 1.2734 1.1893 1.3245 1.2661 1.3305 1.3361 1.5487 1.4826 1.6556 1.6493 1.8766 1.7256 1.7377 1.7497 1.4865 1.4905 1.3552 1.3556 1.3655 1.3611 1.3615 1.3684 1.3784 1.3969 1.4040 1.4119 1.4390 1.4398 1.4253 1.4262 5.0291 5.0295 5.0608 5.0629 5.4125 5.4238 5.4702 5.4274 5.4878 5.4961 5.6261 5.6261 5.7004 5.6998 5.7349 5.7350 5.6217 5.6217 5.8518 5.6503 5.6519 5.8712 5.7247 5.7727 5.9737 6.0068 6.1354 6.1354 6.1843 6.1843 6.2627 6.2630 7.3751 7.3751 0.0323 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