Gaussian 09 GINC-KIMIK2065 CBGUSER 000225755 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 332.22169999999977 0 1 AuxInfo=1/0/N:21,17,19,16,23,14,20,15,24,12,26,18,25,8,7,13,22,9,11,6,10,5,4,2,3,1/CRV:9.3,11.3,12.3,13.3,17.3,22.1,23.1,25.1/rA:54OOO1O1O1CCCCCCCCCCCCC3CCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s9;s6;s2s9s12;s7;s10s14;s8;s6;s11;s16s18;s11;s11;s3s10;s20;s18;s4s23s24;s5s22;s7;s8;s9;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s2;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9094.inp" -scrdir="/scratch/" chk=000225755.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000225755 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 16 16 16 16 16 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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 R57 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 24 24 26 10 49 13 52 22 25 26 7 10 12 17 8 14 27 9 16 28 11 13 29 15 22 18 20 21 13 30 31 32 15 33 34 35 36 19 37 38 39 40 41 19 24 42 43 23 44 45 46 47 48 26 25 50 51 25 53 54 1.4387 0.9804 1.443 0.9789 1.2026 1.2133 1.205 1.5594 1.572 1.5324 1.5312 1.5358 1.5389 1.1216 1.5536 1.5378 1.117 1.5651 1.5522 1.1237 1.5459 1.5374 1.5314 1.5546 1.5358 1.5425 1.107 1.1117 1.1178 1.5449 1.1011 1.104 1.1082 1.103 1.5297 1.107 1.1078 1.0956 1.0967 1.1037 1.5039 1.3425 1.1129 1.1099 1.5264 1.108 1.1087 1.0952 1.1023 1.0939 1.5421 1.5158 1.1087 1.1097 1.4761 1.091 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 7 7 7 10 10 12 6 6 6 8 8 14 7 7 7 9 9 16 8 8 8 11 11 13 1 1 1 6 6 15 9 9 9 18 18 20 6 6 6 13 13 30 2 2 2 9 9 12 7 7 7 15 15 33 10 10 10 14 14 35 8 8 8 19 19 37 6 6 6 39 39 40 11 11 19 16 16 16 18 18 42 11 11 11 23 23 44 11 11 11 46 46 47 3 3 10 20 20 20 25 25 50 18 18 25 4 4 23 5 5 22 1 2 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 49 52 10 12 17 12 17 17 8 14 27 14 27 27 9 16 28 16 28 28 11 13 29 13 29 29 6 15 22 15 22 22 18 20 21 20 21 21 13 30 31 30 31 31 9 12 32 12 32 32 15 33 34 33 34 34 14 35 36 35 36 36 19 37 38 37 38 38 39 40 41 40 41 41 19 24 24 18 42 43 42 43 43 23 44 45 44 45 45 46 47 48 47 48 48 10 26 26 25 50 51 50 51 51 25 53 53 23 24 24 22 54 54 110.7043 110.6558 100.5155 107.8893 113.7119 115.6227 108.1042 110.7587 110.8195 103.9925 108.1423 119.426 107.0679 106.9177 107.8101 110.2546 110.2248 110.1124 108.8583 109.5509 111.7743 112.9486 106.8006 113.3243 106.1027 105.1943 111.7009 111.0358 101.5404 105.1673 113.5593 114.037 108.981 107.7965 112.981 110.4723 106.6638 109.9551 111.524 110.5285 110.1901 110.1554 109.7983 104.4144 108.0407 110.2592 105.4285 114.6077 109.3819 108.7248 104.5611 112.0006 111.3772 111.6788 111.0095 106.3275 107.0955 110.4672 110.5795 111.1035 111.9613 105.6865 111.5506 109.892 110.3628 109.5248 109.5278 105.8194 112.6061 111.8914 110.7201 107.5748 107.0529 106.6853 116.4822 123.0706 120.3245 112.4174 110.166 109.4807 108.2428 111.1631 105.1106 113.2811 109.8649 109.1552 108.7666 109.3004 106.2294 111.8446 110.9449 111.8489 105.9027 108.4419 107.5838 124.1027 121.9324 113.9539 111.0074 110.712 110.9863 110.0023 108.7071 105.2562 123.6338 122.3571 114.0058 121.6365 122.6583 115.6814 121.1713 124.5777 114.2496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D187 D188 D189 D190 D191 D192 D193 D194 D195 49 49 49 52 52 52 10 10 10 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 12 12 12 6 6 6 14 14 14 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 16 16 16 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 13 13 13 29 29 29 8 8 8 11 11 11 29 29 29 1 1 1 6 6 6 22 22 22 1 1 6 6 15 15 9 9 20 20 21 21 9 9 9 18 18 18 21 21 21 9 9 9 18 18 18 20 20 20 6 6 6 30 30 30 31 31 31 7 7 7 33 33 33 34 34 34 8 8 8 37 37 37 38 38 38 11 11 11 24 24 24 11 11 19 19 11 11 11 44 44 44 45 45 45 3 3 10 10 20 20 50 50 51 51 18 18 53 53 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 24 10 10 10 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 25 25 25 25 25 25 25 25 25 25 6 15 22 9 12 32 8 14 27 8 14 27 8 14 27 1 15 22 1 15 22 1 15 22 13 30 31 13 30 31 13 30 31 39 40 41 39 40 41 39 40 41 9 16 28 9 16 28 9 16 28 15 33 34 15 33 34 15 33 34 11 13 29 11 13 29 11 13 29 19 37 38 19 37 38 19 37 38 18 20 21 18 20 21 18 20 21 2 12 32 2 12 32 2 12 32 14 35 36 14 35 36 14 35 36 3 26 3 26 3 26 19 24 19 24 19 24 23 44 45 23 44 45 23 44 45 46 47 48 46 47 48 46 47 48 2 9 32 2 9 32 2 9 32 10 35 36 10 35 36 10 35 36 18 42 43 18 42 43 18 42 43 16 42 43 16 42 43 25 53 25 53 25 50 51 25 50 51 25 50 51 5 54 5 54 4 24 4 24 4 24 4 23 4 23 -67.0046 50.0445 171.6415 160.7258 34.7792 -82.4048 172.824 43.2965 -70.109 -65.7035 164.769 51.3635 57.5643 -71.9632 174.6313 85.3533 -35.1878 -160.5405 -30.4653 -151.0065 83.6409 -155.2407 84.2181 -41.1345 56.2361 -66.6653 178.4424 167.7975 44.8962 -69.9962 -68.8112 168.2874 53.3951 61.1357 -177.5448 -58.6749 -49.5539 71.7656 -169.3644 -177.1776 -55.858 63.0119 62.916 -176.8505 -55.7802 -176.3208 -56.0873 64.983 -54.8089 65.4247 -173.5051 -35.088 -156.1917 84.8768 -159.2205 79.6758 -39.2557 79.1928 -41.9109 -160.8424 178.4429 -52.3494 62.8108 58.1199 -172.6724 -57.5122 -61.9905 67.2171 -177.6227 -175.2772 63.0523 -53.2768 -56.4399 -178.1104 65.5605 63.2511 -58.4195 -174.7485 -53.2946 -173.2194 65.0812 177.6952 57.7705 -63.929 62.763 -57.1617 -178.8612 -76.6956 46.6524 169.0252 51.7118 175.0597 -62.5674 167.1847 -69.4674 52.9055 -106.3974 132.4802 15.8391 14.581 -106.5415 136.8174 139.635 18.5126 -98.1285 -137.8469 40.9673 102.1039 -79.0818 -18.3609 160.4534 50.0719 -133.9511 168.3278 -15.6952 -72.1995 103.7775 162.9683 41.108 -75.0013 43.9907 -77.8696 166.021 -73.4732 164.6665 48.5571 -48.6945 69.3089 -170.56 71.0227 -170.9738 -50.8427 -169.1698 -51.1664 68.9647 73.5791 -48.571 -171.2993 -163.3065 74.5434 -48.185 -48.8526 -171.0027 66.269 12.4615 133.1808 -108.9074 133.7781 -105.5027 12.4091 -107.7493 12.97 130.8818 51.9974 -68.8165 176.0655 173.8803 53.0664 -62.0516 -70.4834 168.7026 53.5847 -50.2348 71.6782 -173.3651 133.6706 -104.4163 10.5404 -1.2112 179.4962 174.6169 -4.6757 -55.8503 -178.325 65.1657 66.6221 -55.8526 -172.3619 -177.7995 59.7257 -56.7835 -97.3595 83.0521 83.7974 -95.7909 -143.7787 37.9482 -20.8935 160.8334 93.8723 -84.4008 171.543 -10.2033 -9.1112 169.1425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 22578 NPrTT= 114156 LenC2= 19756 LenP2D= 62294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.23D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00235 0.00275 0.00331 0.00352 0.00448 0.00479 0.00546 0.00608 0.00671 0.00758 0.00888 0.01145 0.01157 0.01298 0.01440 0.01622 0.01981 0.02086 0.02390 0.02575 0.02859 0.02958 0.03176 0.03388 0.03432 0.03712 0.03911 0.04096 0.04145 0.04329 0.04431 0.04578 0.04665 0.04725 0.04799 0.04833 0.04927 0.04995 0.05061 0.05149 0.05318 0.05346 0.05408 0.05464 0.05564 0.05623 0.05653 0.05719 0.05800 0.05915 0.06020 0.06101 0.06732 0.06843 0.07026 0.07232 0.07415 0.07676 0.08036 0.08112 0.08311 0.08371 0.08425 0.08519 0.08922 0.09268 0.09358 0.09485 0.10101 0.11416 0.11615 0.11870 0.12360 0.13608 0.13678 0.14187 0.14626 0.15400 0.15825 0.15934 0.15974 0.15996 0.16000 0.16011 0.16060 0.16113 0.16512 0.16724 0.17424 0.18996 0.19262 0.19610 0.19881 0.20104 0.21522 0.21813 0.23178 0.23619 0.24800 0.24939 0.25919 0.26206 0.26251 0.26610 0.26833 0.26959 0.27723 0.28032 0.28435 0.28605 0.28730 0.28776 0.28814 0.29077 0.29193 0.29646 0.29952 0.30599 0.31106 0.31334 0.31492 0.31782 0.31932 0.32310 0.32601 0.32620 0.32672 0.32723 0.32773 0.32787 0.32805 0.32826 0.32917 0.33003 0.33062 0.33264 0.33328 0.33482 0.33590 0.33686 0.33902 0.34088 0.34215 0.34242 0.34384 0.34707 0.38619 0.39202 0.40477 0.51301 0.51591 0.54752 0.84726 0.99109 1.01112 RFO step: Lambda=-2.52135770D-07. 1 2 0.00090342 0.00000080 0.00000072 0.00000008 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 R57 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 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 D187 D188 D189 D190 D191 D192 D193 D194 D195 2.79858 1.87093 2.80623 1.87257 2.37900 2.39922 2.36552 2.95185 3.01631 2.91768 2.93453 2.91778 2.92097 2.11689 2.94978 2.92723 2.09374 2.99842 2.93849 2.11041 2.96073 2.88900 2.90953 2.94783 2.95515 2.93378 2.09362 2.09196 2.09924 2.95273 2.08547 2.08938 2.08586 2.08747 2.92304 2.09114 2.09873 2.08556 2.09044 2.07921 2.86727 2.59248 2.09843 2.08893 2.91453 2.09741 2.08880 2.08609 2.07772 2.08918 2.90844 2.88632 2.08672 2.09607 2.79141 2.07530 2.11000 1.90363 1.88170 1.73701 1.88571 1.96806 2.01897 1.89040 1.95453 1.98859 1.81946 1.85573 2.08705 1.83147 1.86728 1.90152 1.91633 1.90905 1.91415 1.91595 1.90681 1.98627 1.98976 1.83343 2.00060 1.82191 1.80350 1.97152 1.95029 1.77195 1.80933 2.00568 1.96120 1.87711 1.89001 1.98349 1.92552 1.86946 1.91782 1.97076 1.90672 1.94125 1.88816 1.91235 1.83920 1.91195 1.93745 1.87836 1.98309 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-0.00018 -0.00030 0.00053 0.00062 0.00055 0.00043 0.00053 0.00046 0.00048 0.00057 0.00050 -0.00006 -0.00016 -0.00009 -0.00051 -0.00061 -0.00054 0.00001 -0.00024 0.00050 0.00024 -0.00056 -0.00058 -0.00067 -0.00058 -0.00060 -0.00069 -0.00053 -0.00054 -0.00063 -0.00201 -0.00223 -0.00191 -0.00214 0.00030 0.00071 0.00033 0.00074 0.00059 0.00100 -0.00009 -0.00050 0.00015 -0.00026 0.00008 -0.00004 0.00011 0.00000 0.00004 0.00014 -0.00005 0.00011 0.00013 -0.00008 0.00003 -0.00014 0.00007 0.00000 0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00013 -0.00036 0.00012 0.00001 0.00020 -0.00003 -0.00001 0.00004 -0.00006 0.00013 0.00002 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00007 -0.00001 -0.00001 0.00011 0.00003 -0.00004 -0.00002 0.00002 0.00001 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00012 -0.00009 0.00006 0.00012 -0.00001 -0.00004 -0.00008 0.00009 -0.00007 -0.00009 0.00006 -0.00010 0.00013 -0.00002 -0.00001 -0.00009 0.00007 -0.00009 0.00005 0.00017 -0.00012 0.00011 -0.00004 -0.00014 -0.00005 0.00006 0.00006 -0.00016 0.00019 0.00009 0.00006 -0.00039 0.00023 0.00019 0.00013 -0.00002 -0.00007 -0.00015 -0.00007 -0.00021 -0.00005 0.00011 0.00009 0.00008 0.00000 -0.00013 0.00012 0.00013 -0.00004 0.00005 -0.00012 0.00007 0.00005 -0.00009 0.00004 -0.00005 -0.00002 0.00006 -0.00006 0.00012 -0.00017 0.00010 -0.00005 -0.00017 0.00002 0.00009 0.00000 0.00007 0.00001 0.00009 0.00000 -0.00011 -0.00017 0.00006 0.00014 0.00002 0.00003 -0.00003 -0.00003 -0.00005 0.00003 -0.00003 0.00002 0.00006 -0.00009 -0.00001 0.00006 0.00007 -0.00008 0.00004 -0.00004 0.00007 0.00004 -0.00020 0.00010 0.00003 0.00002 0.00004 -0.00006 -0.00016 0.00008 -0.00021 0.00005 0.00013 0.00013 -0.00002 -0.00004 0.00008 0.00004 0.00003 -0.00010 -0.00004 0.00008 -0.00009 -0.00282 -0.00272 -0.00232 -0.00147 -0.00141 -0.00141 -0.00023 -0.00039 -0.00036 -0.00027 -0.00043 -0.00040 -0.00039 -0.00054 -0.00052 0.00043 0.00024 0.00016 0.00040 0.00022 0.00013 0.00047 0.00029 0.00020 0.00030 0.00036 0.00033 0.00040 0.00046 0.00043 0.00040 0.00046 0.00043 0.00098 0.00083 0.00092 0.00081 0.00065 0.00075 0.00089 0.00074 0.00083 0.00010 0.00015 0.00000 0.00022 0.00027 0.00011 0.00027 0.00032 0.00017 0.00035 0.00023 0.00029 0.00032 0.00020 0.00026 0.00027 0.00015 0.00021 -0.00014 -0.00014 -0.00018 -0.00021 -0.00021 -0.00025 -0.00020 -0.00021 -0.00024 -0.00032 -0.00021 -0.00029 -0.00035 -0.00024 -0.00031 -0.00018 -0.00007 -0.00014 0.00064 0.00055 0.00057 0.00064 0.00055 0.00056 0.00056 0.00047 0.00048 0.00024 0.00027 0.00013 0.00031 0.00034 0.00020 0.00039 0.00042 0.00028 0.00000 0.00020 0.00022 -0.00005 0.00015 0.00017 -0.00037 -0.00017 -0.00015 0.00017 0.00017 0.00051 0.00051 0.00055 0.00055 -0.00049 -0.00002 -0.00027 0.00021 -0.00049 -0.00001 0.00032 0.00029 0.00021 0.00006 0.00003 -0.00005 0.00034 0.00031 0.00022 0.00211 0.00187 0.00198 0.00223 0.00199 0.00210 0.00201 0.00177 0.00188 -0.00042 -0.00031 -0.00027 -0.00056 -0.00045 -0.00041 -0.00048 -0.00037 -0.00033 -0.00017 -0.00031 -0.00042 -0.00005 -0.00019 -0.00030 -0.00008 -0.00022 -0.00033 0.00050 0.00059 0.00053 0.00041 0.00050 0.00044 0.00046 0.00054 0.00049 -0.00006 -0.00016 -0.00010 -0.00053 -0.00063 -0.00057 0.00002 -0.00023 0.00051 0.00027 -0.00057 -0.00057 -0.00065 -0.00058 -0.00059 -0.00067 -0.00053 -0.00054 -0.00061 -0.00217 -0.00260 -0.00217 -0.00260 0.00011 0.00075 0.00014 0.00078 0.00038 0.00102 0.00010 -0.00054 0.00033 -0.00031 2.79866 1.87089 2.80633 1.87257 2.37904 2.39937 2.36547 2.95196 3.01645 2.91760 2.93456 2.91764 2.92104 2.11688 2.94981 2.92721 2.09372 2.99844 2.93850 2.11040 2.96060 2.88864 2.90966 2.94784 2.95536 2.93375 2.09361 2.09200 2.09918 2.95286 2.08548 2.08938 2.08587 2.08747 2.92308 2.09116 2.09871 2.08556 2.09045 2.07923 2.86729 2.59255 2.09842 2.08891 2.91465 2.09744 2.08876 2.08607 2.07773 2.08919 2.90848 2.88633 2.08668 2.09607 2.79141 2.07531 2.11012 1.90354 1.88176 1.73713 1.88570 1.96802 2.01889 1.89049 1.95447 1.98850 1.81952 1.85564 2.08718 1.83145 1.86726 1.90144 1.91640 1.90896 1.91421 1.91612 1.90669 1.98638 1.98972 1.83328 2.00055 1.82196 1.80356 1.97136 1.95048 1.77204 1.80938 2.00529 1.96142 1.87730 1.89014 1.98347 1.92545 1.86931 1.91774 1.97055 1.90667 1.94136 1.88825 1.91242 1.83919 1.91181 1.93757 1.87849 1.98305 1.88425 1.86449 1.81079 1.96346 1.92927 1.95223 1.93785 1.87146 1.87188 1.91545 1.89259 1.95233 1.96196 1.86895 1.97265 1.92096 1.89314 1.90772 1.90043 1.86573 1.95989 1.92232 1.93767 1.86756 1.90282 1.87012 2.03131 2.14404 2.10651 1.97077 1.89304 1.92554 1.89115 1.92120 1.85814 1.98758 1.89819 1.90438 1.88625 1.91269 1.87116 1.95519 1.92080 1.92219 1.87617 1.87427 1.91396 2.16676 2.02020 2.09609 1.94597 1.94729 1.92773 1.89907 1.87839 1.86215 2.16135 2.10256 2.01768 2.13382 2.12606 2.02198 2.15487 2.13662 1.98317 -1.03921 0.99310 3.08729 2.96858 0.76452 -1.27022 3.11723 0.81215 -1.15759 -1.05215 2.92596 0.95622 1.11737 -1.18770 3.12574 1.43967 -0.67473 -2.82177 -0.57470 -2.68910 1.44705 -2.78480 1.38399 -0.76306 0.95249 -1.14932 3.11084 2.88064 0.77882 -1.24420 -1.22513 2.95624 0.93322 1.14529 -3.05845 -0.98996 -0.75970 1.31974 -2.89495 -3.00665 -0.92720 1.14129 1.00210 3.09874 -1.09238 -3.11385 -1.01722 1.07485 -1.02047 1.07617 -3.11495 -0.63158 -2.74473 1.44696 -2.87816 1.29188 -0.79961 1.32980 -0.78335 -2.87483 3.08053 -0.86342 1.09836 0.98254 -2.96141 -0.99962 -1.11261 1.22663 -3.09477 -3.00333 1.14146 -0.89414 -0.91447 -3.05287 1.19472 1.18641 -0.95199 -2.98759 -0.94810 -3.02902 1.11800 3.00093 0.92001 -1.21615 1.04081 -1.04010 3.10692 -1.35551 0.82241 2.88691 0.97709 -3.12817 -1.06367 2.94811 -1.15715 0.90735 -1.81903 2.33980 0.30372 0.30935 -1.81501 2.43210 2.48503 0.36067 -1.67541 -2.51929 0.64105 1.63048 -1.49237 -0.43285 2.72749 0.89468 -2.30198 2.95288 -0.24377 -1.24361 1.84292 2.81236 0.70792 -1.32784 0.76207 -1.34238 2.90506 -1.29505 2.88369 0.84794 -0.97371 1.11252 -3.05848 1.09699 -3.09997 -0.98778 -3.09456 -1.00833 1.10385 1.29199 -0.87203 -2.94787 -2.87888 1.24029 -0.83556 -0.88225 -3.04627 1.16107 0.18856 2.28964 -1.89008 2.30924 -1.87287 0.23060 -1.88410 0.21698 2.32045 0.86885 -1.22738 3.02685 3.01462 0.91839 -1.11056 -1.23619 2.95076 0.92181 -0.88336 1.21396 -3.04375 2.31203 -1.87384 0.15164 -0.09193 3.11298 2.99230 -0.08597 -0.95830 -3.08570 1.12934 1.15282 -0.97458 -3.04272 -3.09674 1.05905 -1.00909 -2.17193 0.83252 0.95244 -2.32629 -2.59014 0.60583 -0.43509 2.76088 1.57643 -1.51078 3.09937 -0.09634 -0.10274 2.98474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000019 0.007254 0.000903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.721629e-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 R57 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 24 24 26 10 49 13 52 22 25 26 7 10 12 17 8 14 27 9 16 28 11 13 29 15 22 18 20 21 13 30 31 32 15 33 34 35 36 19 37 38 39 40 41 19 24 42 43 23 44 45 46 47 48 26 25 50 51 25 53 54 1.4809 0.9901 1.485 0.9909 1.2589 1.2696 1.2518 1.5621 1.5962 1.544 1.5529 1.544 1.5457 1.1202 1.561 1.549 1.108 1.5867 1.555 1.1168 1.5668 1.5288 1.5397 1.5599 1.5638 1.5525 1.1079 1.107 1.1109 1.5625 1.1036 1.1057 1.1038 1.1046 1.5468 1.1066 1.1106 1.1036 1.1062 1.1003 1.5173 1.3719 1.1104 1.1054 1.5423 1.1099 1.1053 1.1039 1.0995 1.1055 1.5391 1.5274 1.1042 1.1092 1.4772 1.0982 1.1166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 10 13 7 7 7 10 10 12 6 6 6 8 8 14 7 7 7 9 9 16 8 8 8 11 11 13 1 1 1 6 6 15 9 9 9 18 18 20 6 6 6 13 13 30 2 2 2 9 9 12 7 7 7 15 15 33 10 10 10 14 14 35 8 8 8 19 19 37 6 6 6 39 39 40 11 11 19 16 16 16 18 18 42 11 11 11 23 23 44 11 11 11 46 46 47 3 3 10 20 20 20 25 25 50 18 18 25 4 4 23 5 5 22 1 2 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 49 52 10 12 17 12 17 17 8 14 27 14 27 27 9 16 28 16 28 28 11 13 29 13 29 29 6 15 22 15 22 22 18 20 21 20 21 21 13 30 31 30 31 31 9 12 32 12 32 32 15 33 34 33 34 34 14 35 36 35 36 36 19 37 38 37 38 38 39 40 41 40 41 41 19 24 24 18 42 43 42 43 43 23 44 45 44 45 45 46 47 48 47 48 48 10 26 26 25 50 51 50 51 51 25 53 53 23 24 24 22 54 54 109.0699 107.8136 99.5232 108.0434 112.7616 115.6786 108.3118 111.9866 113.9377 104.2476 106.3256 119.5791 104.9354 106.9871 108.9492 109.7973 109.3807 109.673 109.7757 109.2521 113.805 114.0048 105.0476 114.626 104.3875 103.3332 112.9597 111.7436 101.5254 103.6668 114.9171 112.3684 107.5505 108.2898 113.6456 110.3242 107.1122 109.8829 112.9161 109.2468 111.2254 108.1837 109.5694 105.3783 109.5466 111.0076 107.6221 113.6224 107.9565 106.8342 103.7466 112.4951 110.5439 111.8521 111.0332 107.2281 107.2473 109.7508 108.4303 111.8701 112.4065 107.0859 113.0341 110.0619 108.4641 109.3044 108.883 106.8981 112.2881 110.1411 111.0267 107.0127 109.0202 107.142 116.3843 122.8426 120.6958 112.9183 108.4657 110.3232 108.3566 110.0759 106.4603 113.8852 108.7588 109.1095 108.0698 109.5935 107.2071 112.0267 110.0501 110.1314 107.5081 107.3817 109.6602 124.1446 115.7466 120.1008 111.5051 111.5671 110.4624 108.8056 107.6164 106.6861 123.8373 120.4704 115.6004 122.2566 121.813 115.8563 123.4672 122.4149 113.6327 -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 = -0.0001|-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 = -0.0001|-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 D186 D187 D188 D189 D190 D191 D192 D193 D194 49 49 49 52 52 52 10 10 10 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 12 12 12 6 6 6 14 14 14 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 16 16 16 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 13 13 13 29 29 29 8 8 8 11 11 11 29 29 29 1 1 1 6 6 6 22 22 22 1 1 6 6 15 15 9 9 20 20 21 21 9 9 9 18 18 18 21 21 21 9 9 9 18 18 18 20 20 20 6 6 6 30 30 30 31 31 31 7 7 7 33 33 33 34 34 34 8 8 8 37 37 37 38 38 38 11 11 11 24 24 24 11 11 19 19 11 11 11 44 44 44 45 45 45 3 3 10 10 20 20 50 50 51 51 18 18 53 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 10 10 10 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 25 25 25 25 25 25 25 25 25 6 15 22 9 12 32 8 14 27 8 14 27 8 14 27 1 15 22 1 15 22 1 15 22 13 30 31 13 30 31 13 30 31 39 40 41 39 40 41 39 40 41 9 16 28 9 16 28 9 16 28 15 33 34 15 33 34 15 33 34 11 13 29 11 13 29 11 13 29 19 37 38 19 37 38 19 37 38 18 20 21 18 20 21 18 20 21 2 12 32 2 12 32 2 12 32 14 35 36 14 35 36 14 35 36 3 26 3 26 3 26 19 24 19 24 19 24 23 44 45 23 44 45 23 44 45 46 47 48 46 47 48 46 47 48 2 9 32 2 9 32 2 9 32 10 35 36 10 35 36 10 35 36 18 42 43 18 42 43 18 42 43 16 42 43 16 42 43 25 53 25 53 25 50 51 25 50 51 25 50 51 5 54 5 54 4 24 4 24 4 24 4 23 4 -59.3809 57.0566 177.0215 170.1716 43.8849 -72.6971 178.6173 46.5549 -66.3042 -60.268 167.6695 54.8104 64.0431 -68.0193 179.1216 82.4623 -38.6731 -161.6845 -32.9508 -154.0863 82.9024 -159.5846 79.28 -43.7314 54.5567 -65.872 178.2193 165.0256 44.5969 -71.3118 -70.2179 169.3534 53.4448 65.564 -175.2835 -56.7732 -43.5741 75.5784 -165.9113 -172.3193 -53.1668 65.3435 57.4107 177.5358 -62.5887 -178.423 -58.2979 61.5776 -58.4837 61.6414 -178.4831 -36.2073 -157.2751 82.8881 -164.9245 74.0077 -45.8291 76.1768 -44.8909 -164.7277 176.5092 -49.4621 62.9418 56.3073 -169.664 -57.2601 -63.736 70.2928 -177.3033 -172.0596 65.413 -51.214 -52.3754 -174.9029 68.4702 67.9866 -54.5409 -171.1678 -54.359 -173.5816 64.0244 171.9041 52.6815 -69.7125 59.6022 -59.6205 177.9855 -77.6785 47.1054 165.4006 55.9657 -179.2504 -60.9552 168.8921 -66.3239 51.9712 -104.2226 134.0491 17.389 17.7274 -104.0008 139.339 142.403 20.6747 -95.9854 -144.3542 36.72 93.3901 -85.5357 -24.8323 156.2419 51.2894 -131.8928 169.203 -13.9792 -71.2253 105.5925 161.1181 40.5439 -76.0914 43.6601 -76.9141 166.4505 -74.2201 165.2057 48.5703 -55.9103 63.6354 -175.3514 62.7249 -177.7294 -56.7162 -177.4204 -57.8748 63.1385 74.0497 -49.9456 -168.8852 -164.9158 71.089 -47.8506 -50.5219 -174.5172 66.5432 10.8133 131.204 -108.2695 132.3123 -107.297 13.2295 -107.946 12.4447 132.9712 49.7525 -70.3576 173.3954 172.7015 52.5914 -63.6556 -70.8549 169.035 52.788 -50.6091 69.5636 -174.3883 132.5 -107.3273 8.7208 -5.268 178.3741 171.4166 -4.9413 -54.8742 -176.765 64.7438 66.0852 -55.8055 -174.2967 -177.3995 60.7097 -57.7815 -124.318 47.8492 54.695 -133.1378 -148.4104 34.6685 -24.9369 158.142 90.3009 -86.6202 177.5752 -5.4888 -5.9054 -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|-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 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 0 332.22169999999977 AuxInfo=1/0/N:21,17,19,16,23,14,20,15,24,12,26,18,25,8,7,13,22,9,11,6,10,5,4,2,3,1/CRV:9.3,11.3,12.3,13.3,17.3,22.1,23.1,25.1/rA:54OOO1O1O1CCCCCCCCCCCCC3CCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s9;s6;s2s9s12;s7;s10s14;s8;s6;s11;s16s18;s11;s11;s3s10;s20;s18;s4s23s24;s5s22;s7;s8;s9;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s2;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5004973 0.1156318 0.1050006 -10.01189 -10.01140 -9.97877 -9.96839 -9.96015 -9.92760 -9.92331 -9.92255 -9.91690 -9.91551 -9.91140 -9.90893 -9.90626 -9.90584 -9.90432 -9.90366 -9.89626 -9.89275 -9.89110 -9.88636 -9.87217 -1.02923 -1.01187 -0.97304 -0.96108 -0.94918 -0.80749 -0.78923 -0.74027 -0.72919 -0.71217 -0.69309 -0.67883 -0.66663 -0.65405 -0.63176 -0.61421 -0.60303 -0.58113 -0.56999 -0.55288 -0.54626 -0.52434 -0.50675 -0.50474 -0.49508 -0.47995 -0.46824 -0.45682 -0.44720 -0.43494 -0.43205 -0.42883 -0.42127 -0.41569 -0.41360 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22.69783 22.70814 22.72134 22.74020 22.75683 22.77644 22.80208 41.47849 41.52957 41.54165 41.56485 41.57273 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 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-0.58542 -0.49287 0.93529 -0.31259 0.02454 -0.55156 0.11255 0.04315 0.64125 0.18716 0.25624 0.09159 0.15178 0.13850 -0.13874 -0.18262 -0.11556 -0.32999 -0.02399 -0.30730 -0.20899 -0.15578 -0.25548 0.34233 0.06700 0.21575 -0.09765 0.19001 -0.45318 -0.35743 -0.21550 -0.37485 0.22325 -0.03161 0.17611 0.01108 -0.06032 0.00639 0.13071 -0.14104 0.43933 0.50736 0.65376 -0.26298 0.07915 -0.35664 -0.45569 -0.41219 0.50790 0.16251 0.51965 -0.91991 -0.07675 0.08360 0.17941 -0.02449 0.50726 -0.07689 -0.10716 -0.24269 -0.37899 0.14733 0.04788 -0.26809 0.29362 0.22207 0.04092 -0.31909 0.00903 0.05694 0.46275 -0.04733 -0.25837 -0.20343 -0.20545 -0.00989 -0.34020 -0.24982 -0.19749 -0.25358 1.04376 0.75183 -1.79068 -1.59298 0.46706 -0.97238 -0.71917 -1.58156 -0.31246 -0.27275 -0.50293 0.20274 -0.07188 -0.14268 0.12051 -0.28590 -0.23044 -0.60680 0.25848 -0.01282 0.22988 -0.79090 0.56078 0.29965 -0.13554 0.22001 -0.30450 0.25961 0.22963 -0.02096 0.00429 0.42234 1.00555 1.12386 -0.17868 0.30137 0.21280 0.13014 -0.07611 -0.07759 -0.04804 0.01316 0.01285 0.00059 -0.02176 -0.01517 0.04830 0.02978 0.02696 0.00215 0.04297 -0.01080 0.04618 -0.00657 -0.02014 -0.03004 0.00787 0.00032 -0.02300 -0.12802 0.02043 -0.02165 0.03391 0.00405 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 3.4810 -2.2579 -0.3271 4.1620 -209.6727 -149.7401 -154.5061 -3.5722 -18.3080 1.2338 -38.3664 21.5662 16.8002 -3.5722 -18.3080 1.2338 259.0210 -21.7512 -21.2561 -19.5322 -13.1539 35.6867 20.1931 -5.8017 -3.8320 7.5276 -12941.6800 -2094.6449 -901.5905 117.5804 -805.7309 -61.1669 67.7362 -0.3167 52.8672 -2038.9688 -2005.7159 -480.2583 24.1631 16.1534 2.7183 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 0 332.22169999999977 AuxInfo=1/0/N:21,17,19,16,23,14,20,15,24,12,26,18,25,8,7,13,22,9,11,6,10,5,4,2,3,1/CRV:9.3,11.3,12.3,13.3,17.3,22.1,23.1,25.1/rA:54OOO1O1O1CCCCCCCCCCCCC3CCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s9;s6;s2s9s12;s7;s10s14;s8;s6;s11;s16s18;s11;s11;s3s10;s20;s18;s4s23s24;s5s22;s7;s8;s9;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s2;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4752159 0.1117109 0.1027649 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= 299 300 301 301 302 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 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= 22578 NPrTT= 114156 LenC2= 19645 LenP2D= 61696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.57D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 299 300 300 300 300 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1190.96644904718 -1190.46690416984 0.499544877339 -1189.02535887370 1.441545296137 -1191.38310075530 -2.357741881603 -1191.51267614899 -0.129575393689 -1191.53352622963 -0.020850080634 -1191.54407166999 -0.010545440362 -1191.54460939321 -0.000537723221 -1191.54468921520 -0.000079821989 -1191.54470704478 -0.000017829581 -1191.54471620229 -0.000009157508 -1191.54472316057 -0.000006958279 -1191.54558122416 -0.000858063593 -1191.54559391420 -0.000012690043 -1191.54558938804 0.000004526160 -1191.54559518600 -0.000005797960 -1191.54559533054 -0.000000144536 -1191.54559533999 -0.000000009448 -1191.54559534083 -0.000000000839 -1191.54559534091 -0.000000000088 -1191.54559534093 -0.000000000017 -1191.54559534 21 1.187028583610e+03 -7.950914073858e+03 2.986984405666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 402653184 MDV= 402447979 LenX= 402447979 LenY= 402347682 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. 1.36951289e+00 -8.88308517e-01 -1.28695112e-01 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 8 8 8 8 8 6 6 6 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 0.009523411 0.010174174 -0.024021293 -0.003164918 0.006989729 0.021730588 0.049980205 -0.022496924 0.055872166 -0.073304833 -0.007667115 -0.036717363 -0.031709834 0.064402559 0.020104818 0.001469823 -0.002394626 -0.005847835 0.002440042 0.001727781 0.007036759 0.002689806 -0.002460725 -0.005479044 0.001671807 -0.001821127 -0.003034442 0.000023224 -0.003058852 0.008946586 -0.003789655 0.004472305 -0.010254919 0.003646710 0.006291786 -0.006183276 -0.003607860 0.004746418 -0.016285740 -0.005415793 -0.006639057 0.003291579 0.008009196 -0.006076187 0.009154090 0.004382881 -0.004101635 0.004813003 -0.009691872 -0.004261247 0.013417786 0.018052324 -0.001799772 0.006303136 -0.005580573 -0.010772887 0.004915294 0.005223693 0.005816231 0.002082089 0.000797129 0.011041014 0.012079380 -0.046160775 0.015485155 -0.052398486 -0.001575468 0.012012231 0.001136952 -0.021806601 0.002668223 -0.010742654 0.059115172 0.007807178 0.030643759 0.026037206 -0.058990768 -0.015945916 -0.000435157 0.002428642 0.002565279 0.000406326 -0.004154876 -0.006793450 0.001176359 0.000667054 0.005393895 -0.002307427 -0.002018571 0.000170202 -0.004354536 -0.000139298 0.000810481 0.002516730 -0.007086527 -0.004233715 -0.000883100 -0.001880196 -0.000859002 -0.000738393 0.001376919 0.001590308 -0.000720577 0.001632572 -0.001361914 0.001018875 0.001964013 -0.002613551 0.000165908 0.000093732 0.000814233 0.000129864 0.002212521 -0.002079277 0.004827719 -0.004590957 0.001845073 0.004079369 0.004505052 -0.001294128 0.003394534 0.000096264 -0.000421872 0.003059197 0.000455570 -0.001117825 -0.001079833 0.003467224 -0.000442978 -0.000085342 -0.002180326 -0.000931318 -0.000336969 -0.001812982 0.000233676 0.000732135 -0.003696433 0.004274460 -0.001523925 -0.003139956 -0.001486558 -0.007954850 -0.003766966 0.001693725 -0.004981193 -0.003232274 -0.003451627 -0.000960229 -0.003707899 -0.000224672 0.001138569 -0.001981659 0.000647763 0.007494475 0.006290156 -0.001008500 -0.000299781 -0.005493487 0.000561837 0.009266804 0.002598826 -0.006897563 0.073304833 0.015245075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1191.57225799111 -1191.57228841459 -0.000030423485 -1191.57228503736 0.000003377236 -1191.57228905403 -0.000004016676 -1191.57228909816 -0.000000044125 -1191.57228912214 -0.000000023987 -1191.57228912291 -0.000000000768 -1191.57228912294 -0.000000000023 -1191.57228912298 -0.000000000041 -1191.57228912 9 1.185705949830e+03 -7.873768740041e+03 2.949210178295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 402653184 MDV= 402447979 LenX= 402447979 LenY= 402347682 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. (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 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0.120860 0.122087 0.122796 0.128048 0.130330 0.133384 0.136281 0.139420 0.142453 0.146909 0.154771 0.160842 0.162089 0.164038 0.171484 0.176198 0.179652 0.180333 0.184682 0.189613 0.192919 0.195451 0.199389 0.203862 0.209870 0.212681 0.215397 0.219963 0.225554 0.230172 0.233599 0.234000 0.237598 0.241598 0.252537 0.258860 0.260539 0.269907 0.275267 0.278583 0.288170 0.291996 0.298348 0.302667 0.306068 0.308307 0.313005 0.318170 0.328480 0.329731 0.337471 0.346982 0.351960 0.355832 0.361841 0.372546 0.374981 0.383044 0.383238 0.388365 0.396849 0.398574 0.404362 0.416267 0.417450 0.425087 0.428316 0.432023 0.438391 0.446818 0.454614 0.455616 0.462924 0.464709 0.472387 0.478130 0.492952 0.498425 0.506256 0.509711 0.516389 0.522355 0.529902 0.533557 0.542037 0.552360 0.555333 0.561431 0.575651 0.579862 0.590010 0.599766 0.614415 0.618264 0.626901 0.644843 0.656521 0.658219 0.673195 0.680558 0.697805 0.698855 0.716120 0.724643 0.754440 0.770228 0.781492 0.790572 0.798210 0.804770 0.817932 0.829844 0.833797 0.845869 0.858776 0.866178 0.880902 0.882358 0.893582 0.910252 0.914739 0.928459 0.934531 0.946806 0.949756 0.961011 0.967476 0.975195 0.984751 0.990822 1.005535 1.018336 1.031554 1.052863 1.060690 1.064789 1.069053 1.076387 1.100694 1.108387 1.114156 1.130344 1.137726 1.147292 1.154791 1.164576 1.170622 1.194178 1.197966 1.211874 1.219950 1.224209 1.229284 1.246904 1.259753 1.266338 1.300723 1.320231 1.329060 1.337723 1.352877 1.382233 1.390037 1.427441 1.447844 1.484242 1.532390 1.596330 1.637393 1.655297 1.707495 1.718675 1.804883 1.816663 22.362908 22.417587 22.485075 22.519531 22.548988 22.585785 22.593464 22.601034 22.616295 22.623998 22.639001 22.654597 22.673370 22.676938 22.685354 22.703242 22.712568 22.731255 22.742624 22.763049 22.789016 41.478572 41.520207 41.531724 41.556133 41.568911 29.116434 29.117049 29.117055 29.117836 29.117300 15.952968 15.954953 15.958523 15.956582 15.959333 15.958042 15.954782 15.958360 15.956195 15.957054 15.956720 15.956296 15.955873 15.956998 15.956925 15.955136 15.952751 15.956800 15.955194 15.955118 15.955372 2.585966 2.754042 2.516013 2.507203 2.621478 1.373991 1.401336 1.452711 1.437233 1.439555 1.607656 1.566583 1.539122 1.557613 1.483819 1.542400 1.464873 1.413801 1.438545 1.405697 1.447548 1.475691 1.223066 1.487420 1.784372 1.299445 1.257042 1.294770 1.212186 1.296629 1.358276 1.389248 1.170570 1.313098 1.561833 1.513635 1.527063 1.562873 1.574852 1.366195 1.533993 1.365020 1.447185 1.237799 1.242408 1.458349 1.396231 1.554460 1.383117 1.349380 1.410285 1.374347 1.461963 1.516963 1.409593 1.498299 1.378974 1.575917 1.466416 1.505954 1.417530 1.504633 1.527358 2.073644 1.656759 1.779194 2.141860 1.525171 2.124152 2.317407 2.327516 2.183624 1.817811 2.116787 1.438956 1.636760 1.477431 1.554430 1.111399 1.217058 1.252857 1.478603 1.281400 1.346886 1.454030 1.218312 1.327424 1.233279 1.264692 1.221302 1.356581 1.442298 1.211452 1.493004 1.383655 1.326664 1.326303 1.410323 1.386154 1.371587 1.379567 1.199536 1.331916 1.368151 1.330303 1.319921 1.404680 1.396457 1.564537 1.454848 1.424202 1.355300 1.516095 1.758953 1.506451 1.353034 1.588375 1.503786 1.524623 1.672762 1.674974 1.492157 1.750516 1.361164 1.882443 1.667080 1.643293 1.612053 1.679573 2.034153 1.802992 1.534324 1.526833 1.807183 1.769851 1.762051 1.575397 1.614388 1.783660 1.636867 2.126579 1.836289 2.015053 1.889311 1.987023 2.286011 1.995338 2.375965 1.972261 2.010216 2.276720 2.107845 2.216682 2.090804 1.939598 2.143075 2.091233 2.392844 2.539410 2.041891 2.195539 1.953251 1.986603 2.266143 2.201328 2.048003 2.210689 2.037444 2.238600 2.285023 2.386715 2.443270 2.514020 2.189878 1.994174 2.255877 2.280430 2.198178 2.202586 2.281478 2.145807 2.106644 2.134329 2.302603 2.057992 2.148448 2.227978 2.086750 2.228009 2.369189 2.300861 2.229283 2.346057 2.474188 2.295352 2.486604 2.464187 2.535437 2.725956 2.546087 2.725305 2.502009 2.542197 2.655069 2.616647 2.642259 2.690270 2.841269 2.790107 2.692178 2.825729 2.837023 2.822472 2.861574 2.982087 2.828534 2.984029 3.017109 2.938687 3.025570 2.802701 2.999634 3.069256 2.847128 2.891521 2.932682 2.889358 2.819517 2.868358 2.816680 2.850196 2.778433 2.689897 2.822458 2.749334 2.780767 2.802686 2.840268 2.860315 2.811277 2.774299 2.954071 3.083560 2.745056 2.777714 2.794045 2.787326 2.861766 2.920533 2.910885 2.935716 3.013129 2.976322 2.970032 3.155767 3.259833 3.198072 3.607464 3.591052 4.841454 5.120916 5.076053 5.154349 4.796847 57.419501 57.415068 57.404546 57.398940 57.407444 57.415199 57.409801 57.410873 57.395154 57.406464 57.391180 57.401971 57.377702 57.395355 57.394774 57.386958 57.390997 57.398490 57.398242 57.395380 57.407566 105.845730 105.841725 105.847115 105.843735 105.843005 1.185705949830D+03 PT17788.300S Sat Dec 9 11:46:05 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 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0.241628 0.227009 0.209311 0.239093 0.220081 0.276211 0.228748 0.234028 0.210465 0.235870 0.210040 0.281050 0.216980 0.342273 0.244486 0.233359 0.346887 0.254368 0.206144 0.00000 1.36294862e+00 -8.73291696e-01 4.24507948e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4643 -2.2197 1.0790 4.2535 -209.6984 -147.8401 -158.9415 -2.5928 -15.6853 3.1555 -37.5384 24.3199 13.2185 -2.5928 -15.6853 3.1555 295.5119 -14.6593 6.0213 -18.4811 -11.6839 72.7246 17.0305 -11.5897 10.8787 14.1323 -13235.0966 -2052.1431 -1056.4734 173.5261 -824.6349 -28.4878 122.9755 68.5465 77.4267 -2074.5387 -2146.0458 -516.7558 72.8201 76.6188 -2.4270 0 -1191.5722891 6.447E-9 3.159E-5 -27.9088855,18.0812516,9.8276339,-1.9276887,-11.6616457,2.3460221 C01 [X(C21H28O5)] 1.3629486 -0.8732917 0.4245079 @ -0.000056166 0.000079673 -0.000045733 -0.000012666 -0.000009256 0.000078237 0.000032796 0.000001343 0.000024440 -0.000129451 -0.000011170 -0.000042006 -0.000059401 -0.000018431 0.000000973 -0.000043379 0.000048647 -0.000001128 -0.000065487 -0.000014559 0.000022552 0.000031236 0.000032266 -0.000000482 0.000006752 -0.000000209 -0.000010830 0.000148402 -0.000039376 0.000019742 0.000028316 0.000014893 -0.000061119 -0.000010485 0.000000178 -0.000032425 0.000024618 0.000026062 -0.000028540 -0.000003947 -0.000027884 0.000013187 0.000016224 0.000033372 -0.000051226 0.000023166 -0.000020442 -0.000013574 -0.000031621 0.000013585 -0.000004483 0.000007759 -0.000016542 0.000055181 -0.000021480 -0.000003936 -0.000001704 0.000046415 0.000003514 0.000023972 -0.000013827 0.000002718 0.000030119 -0.000149455 -0.000036078 -0.000058854 -0.000061289 0.000024642 0.000028591 -0.000042192 -0.000007745 -0.000006424 0.000111808 0.000007851 -0.000009668 0.000027097 0.000008105 0.000001298 -0.000007743 0.000014652 0.000010952 0.000001097 -0.000020912 -0.000016131 0.000002690 -0.000006657 0.000017218 0.000008747 -0.000016080 -0.000013560 0.000009364 0.000017671 -0.000007416 0.000011838 -0.000025245 -0.000012393 -0.000003858 -0.000011164 -0.000004280 0.000000792 0.000004047 0.000003062 -0.000012992 -0.000006325 0.000005720 0.000013719 0.000003142 0.000008618 0.000007276 -0.000007964 0.000002695 -0.000003335 -0.000001118 0.000008913 0.000015320 0.000005173 0.000006534 0.000013910 0.000003900 -0.000014710 -0.000009273 -0.000004445 0.000009408 0.000009304 0.000002638 -0.000002932 -0.000000094 -0.000000107 0.000011277 0.000004722 -0.000005866 -0.000004134 -0.000011850 -0.000003052 -0.000004235 0.000024680 0.000009050 0.000008383 0.000018613 0.000008987 0.000016395 -0.000003412 -0.000002116 0.000003074 0.000043494 -0.000018720 0.000019179 -0.000004484 -0.000010061 0.000011775 0.000026106 0.000003045 0.000012526 0.000002841 -0.000015599 0.000008321 -0.000000285 -0.000015118 0.000005573 0.000039069 0.000007024 -0.000019925 332.22169999999977 AuxInfo=1/0/N:21,17,19,16,23,14,20,15,24,12,26,18,25,8,7,13,22,9,11,6,10,5,4,2,3,1/CRV:9.3,11.3,12.3,13.3,17.3,22.1,23.1,25.1/rA:54OOO1O1O1CCCCCCCCCCCCC3CCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s9;s6;s2s9s12;s7;s10s14;s8;s6;s11;s16s18;s11;s11;s3s10;s20;s18;s4s23s24;s5s22;s7;s8;s9;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s2;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000225755 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H28O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.22169999999977 0 1 AuxInfo=1/0/N:21,17,19,16,23,14,20,15,24,12,26,18,25,8,7,13,22,9,11,6,10,5,4,2,3,1/CRV:9.3,11.3,12.3,13.3,17.3,22.1,23.1,25.1/rA:54OOO1O1O1CCCCCCCCCCCCC3CCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s9;s6;s2s9s12;s7;s10s14;s8;s6;s11;s16s18;s11;s11;s3s10;s20;s18;s4s23s24;s5s22;s7;s8;s9;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s2;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10129.inp" -scrdir="/scratch/" chk=000225755-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 000225755 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 16 16 16 16 16 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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| 0.000536 0.000131 0.074720 0.023540 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.314222e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2547.2802766782 316 736 316 97 97 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 C21H28O5 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 0 332.22169999999977 AuxInfo=1/0/N:21,17,19,16,23,14,20,15,24,12,26,18,25,8,7,13,22,9,11,6,10,5,4,2,3,1/CRV:9.3,11.3,12.3,13.3,17.3,22.1,23.1,25.1/rA:54OOO1O1O1CCCCCCCCCCCCC3CCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s9;s6;s2s9s12;s7;s10s14;s8;s6;s11;s16s18;s11;s11;s3s10;s20;s18;s4s23s24;s5s22;s7;s8;s9;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s2;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4752158 0.1117109 0.1027649 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= 22578 NPrTT= 114156 LenC2= 19645 LenP2D= 61696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.57D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 297 298 299 300 300 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1191.00547212627 -1191.08288659178 -0.077414465502 -1188.92722379101 2.155662800770 -1191.37261913695 -2.445395345945 -1191.16298227715 0.209636859796 -1191.49423588866 -0.331253611506 -1191.56631941945 -0.072083530787 -1191.57072034483 -0.004400925382 -1191.57128901205 -0.000568667224 -1191.57140053595 -0.000111523899 -1191.57142634490 -0.000025808953 -1191.57146362671 -0.000037281808 -1191.57155483507 -0.000091208356 -1191.57158920497 -0.000034369906 -1191.57233215793 -0.000742952955 -1191.57234223275 -0.000010074818 -1191.57233389488 0.000008337866 -1191.57234408652 -0.000010191642 -1191.57234443015 -0.000000343629 -1191.57234444012 -0.000000009969 -1191.57234444119 -0.000000001070 -1191.57234444140 -0.000000000204 -1191.57234444143 -0.000000000029 -1191.57234444143 -0.000000000009 -1191.57234444 24 1.185705790511e+03 -7.873768555625e+03 2.949210143994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 402653184 MDV= 402447451 LenX= 402447451 LenY= 402347154 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= 402652324 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= 770000000 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= 2.12D-14 1.00D-09 XBig12= 4.31D+02 1.24D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 2.00D+02 2.71D+00. 162 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 5.83D-01 5.06D-02. 162 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 2.74D-04 9.96D-04. 94 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 2.39D-08 8.31D-06. 7 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 2.97D-12 2.26D-07. 2 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 2.46D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 751 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.356 -7.555 215.814 -19.422 4.557 181.412 480.287 -36.514 380.026 -72.971 24.602 368.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14965.200S Sat Dec 9 12:48:45 2017 -18.80256 -18.80089 -18.78633 -18.76814 -18.73820 -10.01945 -10.01687 -9.98759 -9.97403 -9.96290 -9.93604 -9.93218 -9.93079 -9.92143 -9.92067 -9.91681 -9.91310 -9.91181 -9.91068 -9.91008 -9.90536 -9.90218 -9.90164 -9.89858 -9.89176 -9.88229 -1.00225 -0.98440 -0.95583 -0.93562 -0.92991 -0.80480 -0.78604 -0.73962 -0.72807 -0.70813 -0.69244 -0.67709 -0.66683 -0.65344 -0.63252 -0.61714 -0.60521 -0.58219 -0.56868 -0.55523 -0.54781 -0.52335 -0.50499 -0.49719 -0.49332 -0.47583 -0.46052 -0.45334 -0.44697 -0.43269 -0.42850 -0.42700 -0.42113 -0.41448 -0.41190 -0.40351 -0.39447 -0.39108 -0.38513 -0.37791 -0.37379 -0.36980 -0.36586 -0.36283 -0.36078 -0.35646 -0.35001 -0.34715 -0.34132 -0.33962 -0.33064 -0.32786 -0.32412 -0.32314 -0.31882 -0.31255 -0.31107 -0.30255 -0.30004 -0.29366 -0.29116 -0.28813 -0.28259 -0.27129 -0.26491 -0.25584 -0.24081 -0.22805 -0.22503 -0.21738 -0.18536 -0.13754 -0.08466 -0.07128 0.01068 0.01739 0.03004 0.05313 0.06565 0.06949 0.07539 0.07953 0.08233 0.08936 0.09589 0.09963 0.10310 0.10873 0.11148 0.11633 0.12086 0.12209 0.12279 0.12805 0.13034 0.13339 0.13629 0.13941 0.14245 0.14690 0.15477 0.16084 0.16208 0.16403 0.17148 0.17619 0.17965 0.18032 0.18469 0.18961 0.19293 0.19544 0.19938 0.20387 0.20987 0.21268 0.21540 0.21998 0.22556 0.23017 0.23360 0.23399 0.23760 0.24160 0.25254 0.25886 0.26053 0.26991 0.27527 0.27860 0.28817 0.29201 0.29833 0.30267 0.30606 0.30831 0.31301 0.31817 0.32847 0.32972 0.33747 0.34696 0.35195 0.35582 0.36183 0.37255 0.37498 0.38305 0.38323 0.38837 0.39684 0.39856 0.40437 0.41627 0.41746 0.42510 0.42831 0.43203 0.43839 0.44679 0.45461 0.45561 0.46294 0.46472 0.47241 0.47813 0.49295 0.49843 0.50627 0.50970 0.51638 0.52236 0.52989 0.53357 0.54207 0.55237 0.55534 0.56143 0.57563 0.57983 0.59001 0.59975 0.61441 0.61826 0.62688 0.64485 0.65654 0.65823 0.67320 0.68056 0.69780 0.69884 0.71612 0.72464 0.75444 0.77023 0.78150 0.79057 0.79820 0.80477 0.81794 0.82983 0.83379 0.84589 0.85877 0.86617 0.88090 0.88236 0.89359 0.91026 0.91475 0.92845 0.93451 0.94683 0.94976 0.96102 0.96748 0.97519 0.98475 0.99082 1.00557 1.01833 1.03156 1.05286 1.06070 1.06480 1.06905 1.07638 1.10068 1.10838 1.11414 1.13034 1.13772 1.14729 1.15479 1.16458 1.17062 1.19418 1.19795 1.21187 1.21995 1.22420 1.22929 1.24691 1.25975 1.26634 1.30073 1.32023 1.32905 1.33773 1.35288 1.38223 1.39003 1.42745 1.44784 1.48424 1.53238 1.59632 1.63736 1.65531 1.70749 1.71868 1.80490 1.81668 22.36291 22.41758 22.48507 22.51953 22.54898 22.58579 22.59346 22.60103 22.61630 22.62400 22.63900 22.65460 22.67336 22.67694 22.68536 22.70325 22.71257 22.73126 22.74262 22.76304 22.78902 41.47857 41.52022 41.53174 41.55614 41.56890 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 O O O O O C C C 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 -0.455663 -0.461658 -0.173621 -0.236153 -0.173320 0.354544 -0.085462 -0.183549 -0.145069 0.179292 0.242634 -0.626683 -0.152073 -0.564757 -0.539427 -0.471948 -0.849567 0.533494 -0.637537 -0.498852 -0.794726 0.050130 -0.572323 -0.590763 0.178912 -0.080993 0.172190 0.260678 0.208627 0.217914 0.273473 0.225705 0.227897 0.241209 0.269300 0.241585 0.226976 0.209282 0.239059 0.220041 0.276189 0.228818 0.234069 0.210479 0.235884 0.210052 0.281078 0.217012 0.342256 0.244543 0.233435 0.346883 0.254341 0.206165 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 21 22 23 24 25 26 O O O O O C C C C C C C C C C C C C C C C C C C C C -0.113407 -0.114775 -0.173621 -0.236153 -0.173320 0.354544 0.086727 0.077129 0.063557 0.179292 0.242634 -0.135296 0.073632 -0.095651 -0.028543 -0.035690 -0.114277 0.533494 -0.174650 -0.052489 -0.086584 0.050130 -0.094344 -0.336422 0.178912 0.125172 0.00000 -1.35920413e+00 9.16229248e-01 3.37337738e-01 3.02355959e+02 -7.55482986e+00 2.15814316e+02 -1.94222382e+01 4.55716870e+00 1.81411560e+02 -7.3802 -0.0003 0.0004 0.0006 8.6506 11.1687 29.1717 35.0209 54.8771 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 29.0004 34.8688 54.8390 66.0939 83.7235 89.3301 106.8726 124.7098 140.1784 151.3830 163.1732 170.6055 185.7612 197.6401 200.2721 218.2034 225.6703 245.2469 250.2506 258.9874 274.2275 279.5857 301.2951 307.7590 317.8962 322.6225 351.5232 361.1013 372.8811 382.9681 401.8359 416.7620 427.8920 453.5066 472.6059 494.3443 508.8984 522.4064 529.3725 531.6363 552.4042 573.7802 622.7800 633.4587 649.0104 688.5829 724.1288 738.6851 753.0899 775.9166 794.4370 798.0066 813.7202 844.7613 847.2421 878.2354 885.0968 899.8971 907.4379 914.7462 928.4348 933.3561 949.7603 959.9601 969.3580 985.3021 988.7893 1017.2860 1024.8854 1031.7034 1034.7011 1052.9113 1053.6274 1072.2198 1084.9885 1101.8591 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