Gaussian 09 GINC-KIMIK2023 CBGUSER 000247730 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.2228999999998 0 1 AuxInfo=1/0/N:24,19,17,16,14,15,12,22,18,20,21,13,23,9,11,6,5,8,7,10,4,2,3,1/CRV:11.3,13.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s4;s1s5s7;s5s6;s5;s4;s6;s10;s9;s11s12;s13s14;s4;s10;s10;s13;s2s11;s18;s3s20s22;s21;s5;s6;s7;s8;s9;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20842.inp" -scrdir="/scratch/" chk=000247730.chk nprocshared=4 mem=7GB #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 000247730 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 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 1 1 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 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 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 R57 R58 1 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 22 22 24 24 24 7 8 21 23 6 7 11 17 8 9 10 25 9 12 26 8 27 28 14 29 13 18 19 15 21 30 15 31 32 16 20 33 16 34 35 36 37 38 39 40 41 42 22 43 44 45 46 47 23 48 49 24 23 50 51 52 53 54 1.4604 1.4736 1.2107 1.2103 1.5647 1.5231 1.5567 1.5359 1.5225 1.5578 1.555 1.1257 1.5331 1.5345 1.1249 1.514 1.0944 1.0958 1.5345 1.1214 1.5642 1.5523 1.5406 1.5535 1.521 1.1169 1.5477 1.1008 1.1028 1.5431 1.5397 1.1191 1.5344 1.1065 1.1065 1.1076 1.1011 1.107 1.1076 1.0991 1.0949 1.0978 1.5264 1.1088 1.1092 1.0974 1.0948 1.095 1.5103 1.1103 1.111 1.5039 1.5121 1.1103 1.1101 1.0994 1.0973 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A115 A116 A117 A118 6 6 6 7 7 11 8 8 8 9 9 10 4 4 4 9 9 12 1 1 4 4 8 1 1 5 5 7 5 5 5 6 6 14 5 5 5 13 13 18 4 4 4 15 15 21 6 6 6 15 15 31 10 10 10 16 16 20 9 9 9 16 16 34 11 11 11 12 12 36 13 13 13 14 14 38 4 4 4 40 40 41 10 10 10 22 22 43 10 10 10 45 45 46 13 13 13 23 23 48 2 2 11 18 18 18 23 23 50 3 3 20 21 21 21 52 52 53 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 7 11 17 11 17 17 9 10 25 10 25 25 9 12 26 12 26 26 4 27 8 27 27 5 28 7 28 28 6 14 29 14 29 29 13 18 19 18 19 19 15 21 30 21 30 30 15 31 32 31 32 32 16 20 33 20 33 33 16 34 35 34 35 35 12 36 37 36 37 37 14 38 39 38 39 39 40 41 42 41 42 42 22 43 44 43 44 44 45 46 47 46 47 47 23 48 49 48 49 49 11 24 24 23 50 51 50 51 51 20 22 22 52 53 54 53 54 54 108.6935 100.8426 113.6494 116.3659 106.6724 110.773 112.6834 113.6706 105.1419 110.431 107.2354 107.1803 109.9602 103.442 107.4727 120.6764 107.5394 107.0821 117.9846 112.6202 118.2219 115.8889 120.3134 113.5578 112.6031 122.7556 115.7497 118.7276 107.3819 109.6608 108.9091 113.7367 109.1171 107.9527 108.8605 111.5682 110.7531 108.9307 109.6261 107.0649 104.1146 113.2841 108.6571 112.5115 109.3559 108.7623 104.02 111.9083 111.7319 111.7024 111.0522 106.5387 111.8712 112.7053 107.3342 109.3593 107.8925 107.4496 110.3022 110.0169 110.5527 109.812 110.4209 105.6385 107.4545 110.4381 110.4215 110.8197 111.3194 106.4237 112.9912 109.689 109.1824 109.6508 109.655 105.3914 111.1523 112.2927 111.4758 106.7032 107.1938 107.749 113.8708 109.8423 109.0915 109.247 109.1329 105.301 111.5246 111.6288 111.8905 106.9345 107.156 107.4284 113.5825 109.6862 110.352 109.4466 108.3906 105.0235 122.928 121.4891 115.5739 110.967 110.9447 110.4147 109.2748 109.8943 105.1857 121.9875 122.1361 115.8467 110.7888 112.9082 111.1463 107.0427 106.5935 108.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D196 D197 D198 D199 7 7 7 11 11 11 17 17 17 6 6 6 11 11 11 17 17 17 6 6 6 7 7 7 17 17 17 6 6 6 7 7 7 11 11 11 9 9 9 10 10 10 25 25 25 8 8 8 10 10 10 25 25 25 8 8 8 9 9 9 25 25 25 4 4 4 12 12 12 26 26 26 4 4 4 9 9 9 26 26 26 4 4 27 27 5 5 5 6 6 6 29 29 29 5 5 5 18 18 18 19 19 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 18 18 18 4 4 4 21 21 21 30 30 30 4 4 15 15 30 30 6 6 6 31 31 31 32 32 32 10 10 10 20 20 20 33 33 33 10 10 10 16 16 16 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 43 43 43 44 44 44 13 13 48 48 49 49 2 2 2 11 11 11 18 18 50 50 51 51 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 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 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 23 23 23 23 23 9 12 26 9 12 26 9 12 26 1 8 27 1 8 27 1 8 27 15 21 30 15 21 30 15 21 30 40 41 42 40 41 42 40 41 42 1 7 28 1 7 28 1 7 28 6 14 29 6 14 29 6 14 29 13 18 19 13 18 19 13 18 19 5 14 29 5 14 29 5 14 29 15 31 32 15 31 32 15 31 32 5 28 5 28 16 34 35 16 34 35 16 34 35 16 20 33 16 20 33 16 20 33 22 43 44 22 43 44 22 43 44 45 46 47 45 46 47 45 46 47 12 36 37 12 36 37 12 36 37 2 24 2 24 2 24 11 36 37 11 36 37 11 36 37 14 38 39 14 38 39 14 38 39 23 48 49 23 48 49 23 48 49 13 38 39 13 38 39 13 38 39 23 50 51 23 50 51 23 50 51 3 22 3 22 3 22 52 53 54 52 53 54 3 20 3 20 3 20 -61.8383 168.0045 54.9343 175.3308 45.1736 -67.8966 56.7698 -73.3874 173.5424 -39.2198 29.0836 -177.1239 73.6944 141.9979 -64.2097 -162.1349 -93.8314 59.961 -36.8918 -159.4396 79.5706 -154.2243 83.228 -37.7619 83.7373 -38.8105 -159.8003 65.9068 -174.6408 -53.62 -174.3314 -54.879 66.1418 -46.7834 72.669 -166.3101 82.9664 16.3675 -144.5156 -150.4269 142.9741 -17.909 -33.5077 -100.1067 99.0103 -45.947 -169.9853 72.0859 -174.2664 61.6953 -56.2335 69.2724 -54.7659 -172.6947 173.6007 53.3573 -65.8014 -58.6199 -178.8633 61.978 57.8756 -62.3678 178.4735 71.3529 -167.1281 -46.545 -168.4486 -46.9296 73.6535 -45.3781 76.1409 -163.2759 -35.4762 -156.2218 84.3984 -158.8342 80.4202 -38.9596 77.8773 -42.8683 -162.2481 -8.1317 152.2118 -160.7299 -0.3864 -58.3016 -179.5934 64.1117 -178.5439 60.1643 -56.1305 60.2209 -61.0709 -177.3657 54.0036 -69.7187 172.1743 175.8633 52.1411 -65.966 -67.2856 168.9922 50.8852 64.3891 -58.4935 -173.44 -55.8131 -178.6957 66.3578 -174.2847 62.8327 -52.1138 -57.6837 61.8684 -177.697 62.4581 -177.9898 -57.5553 -179.5232 -59.971 60.4635 15.9261 -105.057 137.5097 138.9802 17.9971 -99.4362 -100.0475 138.9694 21.5361 101.7679 -79.3096 -15.99 162.9325 -137.3017 41.6208 12.1096 132.8523 -108.911 132.9933 -106.264 11.9727 -108.2243 12.5185 130.7551 -53.0466 -175.7177 69.2611 72.5372 -50.1338 -165.155 -170.8841 66.4449 -48.5763 -48.6475 -171.4672 73.2965 -173.7492 63.4311 -51.8053 69.3918 -53.4279 -168.6643 54.7451 177.4375 -67.2979 176.1587 -61.1489 54.1157 -67.7457 54.9467 170.2113 53.823 -67.8581 175.9272 177.0305 55.3493 -60.8653 -68.3251 169.9938 53.7792 -134.8875 47.0546 -11.936 170.006 102.0855 -75.9725 100.4878 -139.4613 -17.8303 -78.4515 41.5993 163.2303 133.2757 -48.6695 -104.0709 73.9838 10.8689 -171.0763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 20910 NPrTT= 104790 LenC2= 18722 LenP2D= 59307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.90D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00205 0.00249 0.00326 0.00493 0.00534 0.00551 0.00575 0.00639 0.00726 0.00845 0.01165 0.01413 0.01557 0.01866 0.01943 0.02096 0.02140 0.02424 0.02445 0.02804 0.03118 0.03402 0.03549 0.03716 0.03814 0.04053 0.04120 0.04162 0.04279 0.04497 0.04530 0.04577 0.04650 0.04747 0.04803 0.04883 0.04933 0.05026 0.05102 0.05121 0.05222 0.05304 0.05341 0.05489 0.05498 0.05532 0.05563 0.05604 0.05785 0.05859 0.06045 0.06508 0.06807 0.06932 0.07045 0.07068 0.07213 0.07271 0.07355 0.07450 0.07949 0.08068 0.08333 0.08686 0.08792 0.08935 0.09530 0.09827 0.10060 0.10943 0.11076 0.12573 0.12671 0.13395 0.13547 0.13999 0.14320 0.14878 0.15329 0.15452 0.15910 0.15988 0.16006 0.16007 0.16044 0.16085 0.16108 0.16212 0.16524 0.16659 0.17400 0.18334 0.19284 0.20257 0.21083 0.21403 0.23950 0.24844 0.24936 0.25009 0.25334 0.25719 0.25910 0.26543 0.26777 0.27005 0.27315 0.27521 0.27882 0.28219 0.28429 0.28597 0.28614 0.28974 0.29171 0.29545 0.29658 0.30070 0.30327 0.30620 0.30855 0.31046 0.31253 0.31588 0.31681 0.31903 0.32199 0.32547 0.32568 0.32586 0.32673 0.32704 0.32851 0.32862 0.32909 0.32938 0.32973 0.33025 0.33379 0.33478 0.33583 0.33678 0.33736 0.33798 0.33871 0.34064 0.34096 0.34157 0.34243 0.34270 0.34339 0.34404 0.34988 0.84797 0.99525 RFO step: Lambda=-7.96324837D-08. 1 2 3 0.00089100 0.00000123 0.00000000 0.00000117 0.00000010 0.00000010 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 R58 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 A115 A116 A117 A118 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 D196 D197 D198 D199 2.84948 2.89181 2.38591 2.38176 2.95832 2.87344 2.99463 2.93546 2.90185 2.96207 2.97107 2.09968 2.91126 2.91982 2.10264 2.84594 2.08047 2.07402 2.91775 2.09568 2.97796 2.95344 2.93784 2.95876 2.88966 2.09371 2.96427 2.08640 2.09035 2.93673 2.95488 2.09978 2.92330 2.09113 2.09714 2.08580 2.08684 2.09356 2.09344 2.08249 2.08807 2.08743 2.93116 2.09036 2.09620 2.08388 2.09115 2.09041 2.88071 2.08722 2.09687 2.88030 2.87926 2.09547 2.08544 2.09465 2.08812 2.08128 1.91903 1.72559 1.98536 2.03662 1.86077 1.93901 1.96263 1.99301 1.82452 1.95911 1.84051 1.86921 1.96290 1.80187 1.84394 2.10976 1.86325 1.86443 2.06700 1.97226 2.08005 2.02814 2.04899 2.00210 1.94201 2.14852 2.04152 2.03391 1.88289 1.91689 1.90662 1.98908 1.89403 1.87319 1.89288 1.96251 1.93886 1.88751 1.91994 1.86144 1.79945 1.99643 1.84949 1.99462 1.92985 1.88823 1.80825 1.95567 1.94103 1.95398 1.93790 1.86857 1.96410 1.97481 1.85930 1.91187 1.88461 1.86350 1.93650 1.91827 1.91236 1.91039 1.93059 1.85400 1.86132 1.90832 1.92333 1.95176 1.94554 1.87388 1.96835 1.90419 1.91047 1.92220 1.90049 1.85467 1.95326 1.93323 1.94349 1.86165 1.89290 1.87569 2.00483 1.93253 1.87903 1.90382 1.89012 1.84623 1.97109 1.93794 1.92394 1.87693 1.87551 1.87460 1.98939 1.91923 1.91262 1.89801 1.87043 1.86993 2.12924 2.11659 2.03734 1.91723 1.91732 1.94091 1.90290 1.90551 1.87924 2.13841 2.14291 2.00177 1.90066 1.94813 1.93111 1.85718 1.89424 1.93008 -0.98039 3.00068 1.04582 -3.12195 0.85912 -1.09574 1.10489 -1.19722 3.13111 -0.80892 0.42708 3.03753 1.13667 2.37267 -1.30006 -2.96868 -1.73269 0.87777 -0.73917 -2.91540 1.28928 -2.79361 1.31336 -0.76515 1.35194 -0.82428 -2.90279 1.05467 3.12966 -1.06725 -3.11044 -1.03544 1.05083 -0.87405 1.20094 -2.99597 1.50464 0.30856 -2.45695 -2.52008 2.56702 -0.19848 -0.48312 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0.00002 -0.00009 -0.00005 0.00004 -0.00006 0.00010 0.00002 0.00002 -0.00002 -0.00001 -0.00005 0.00005 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00009 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00010 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 0.00005 -0.00004 0.00001 0.00004 -0.00005 0.00003 -0.00004 0.00001 -0.00012 0.00000 -0.00001 0.00018 -0.00002 -0.00004 0.00007 -0.00028 -0.00003 -0.00001 0.00017 0.00008 0.00008 -0.00009 0.00000 0.00005 -0.00003 0.00009 -0.00004 0.00009 -0.00005 -0.00004 0.00008 0.00009 0.00000 0.00005 -0.00010 -0.00012 0.00001 0.00004 0.00001 0.00004 -0.00011 0.00001 0.00004 0.00015 0.00008 -0.00023 -0.00013 0.00010 -0.00008 0.00016 -0.00011 0.00002 0.00002 0.00000 -0.00004 -0.00005 0.00016 -0.00001 -0.00003 -0.00003 -0.00013 -0.00004 0.00011 -0.00003 0.00003 0.00006 -0.00002 0.00017 -0.00017 0.00005 -0.00014 0.00011 -0.00005 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00005 -0.00007 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00009 -0.00002 -0.00003 -0.00002 -0.00007 0.00005 0.00000 0.00000 0.00003 -0.00002 -0.00045 -0.00007 -0.00003 0.00015 0.00030 0.00013 -0.00006 0.00001 0.00005 -0.00018 -0.00005 -0.00007 0.00014 0.00009 0.00008 0.00011 0.00002 -0.00014 0.00028 -0.00019 -0.00005 -0.00016 0.00027 -0.00013 0.00028 0.00046 0.00049 0.00022 0.00040 0.00044 0.00020 0.00038 0.00042 -0.00019 -0.00021 -0.00019 -0.00011 -0.00013 -0.00012 -0.00011 -0.00013 -0.00012 0.00026 0.00042 0.00016 0.00020 0.00037 0.00011 0.00023 0.00040 0.00013 -0.00059 -0.00058 -0.00062 -0.00063 -0.00062 -0.00066 -0.00062 -0.00061 -0.00065 0.00022 0.00015 0.00019 0.00037 0.00030 0.00033 0.00031 0.00024 0.00027 -0.00011 -0.00028 -0.00018 -0.00016 -0.00033 -0.00023 -0.00019 -0.00036 -0.00026 0.00040 0.00032 0.00027 0.00039 0.00031 0.00026 0.00044 0.00036 0.00031 -0.00005 0.00016 -0.00003 -0.00040 -0.00019 -0.00039 -0.00015 0.00006 -0.00014 -0.00090 -0.00096 -0.00098 -0.00072 -0.00078 -0.00081 -0.00101 -0.00108 -0.00110 -0.00001 -0.00005 -0.00005 -0.00009 0.00002 0.00017 0.00005 -0.00019 -0.00004 -0.00016 0.00000 0.00014 0.00003 -0.00006 0.00002 -0.00002 0.00002 0.00010 0.00006 0.00000 0.00008 0.00004 0.00042 0.00046 0.00044 0.00036 0.00040 0.00038 0.00046 0.00050 0.00048 0.00053 0.00053 0.00054 0.00047 0.00046 0.00048 0.00047 0.00046 0.00048 -0.00086 -0.00100 -0.00114 -0.00078 -0.00092 -0.00105 -0.00092 -0.00106 -0.00119 -0.00032 -0.00049 -0.00032 -0.00049 -0.00007 -0.00023 0.00113 0.00135 0.00143 0.00128 0.00150 0.00158 0.00130 0.00152 0.00160 -0.00038 -0.00034 -0.00038 -0.00048 -0.00043 -0.00047 -0.00053 -0.00049 -0.00053 -0.00081 -0.00063 -0.00074 -0.00072 -0.00055 -0.00065 -0.00066 -0.00049 -0.00059 0.00035 0.00033 0.00034 0.00020 0.00018 0.00020 0.00028 0.00026 0.00027 0.00000 -0.00003 -0.00005 -0.00004 -0.00007 -0.00009 -0.00008 -0.00011 -0.00014 0.00160 0.00128 0.00132 0.00099 0.00171 0.00138 0.00357 0.00343 0.00309 0.00373 0.00359 0.00325 -0.00126 -0.00093 -0.00135 -0.00102 -0.00111 -0.00079 2.84945 2.89170 2.38589 2.38179 2.95837 2.87347 2.99446 2.93558 2.90186 2.96202 2.97110 2.09971 2.91131 2.91980 2.10270 2.84597 2.08045 2.07400 2.91772 2.09569 2.97796 2.95350 2.93786 2.95882 2.88973 2.09373 2.96418 2.08635 2.09039 2.93667 2.95498 2.09980 2.92332 2.09112 2.09713 2.08575 2.08689 2.09354 2.09345 2.08249 2.08804 2.08743 2.93125 2.09034 2.09619 2.08387 2.09113 2.09039 2.88061 2.08719 2.09685 2.88028 2.87924 2.09545 2.08542 2.09461 2.08817 2.08124 1.91904 1.72563 1.98532 2.03665 1.86072 1.93902 1.96250 1.99301 1.82451 1.95929 1.84049 1.86916 1.96297 1.80159 1.84392 2.10975 1.86342 1.86450 2.06708 1.97217 2.08005 2.02819 2.04896 2.00218 1.94197 2.14861 2.04146 2.03387 1.88297 1.91698 1.90662 1.98913 1.89393 1.87306 1.89289 1.96255 1.93886 1.88755 1.91983 1.86145 1.79950 1.99658 1.84957 1.99439 1.92972 1.88833 1.80817 1.95582 1.94092 1.95401 1.93792 1.86857 1.96407 1.97477 1.85945 1.91186 1.88458 1.86347 1.93637 1.91823 1.91246 1.91036 1.93062 1.85406 1.86130 1.90849 1.92315 1.95181 1.94540 1.87399 1.96830 1.90420 1.91050 1.92218 1.90050 1.85469 1.95331 1.93316 1.94349 1.86166 1.89290 1.87569 2.00482 1.93252 1.87911 1.90380 1.89009 1.84622 1.97101 1.93800 1.92394 1.87693 1.87554 1.87459 1.98894 1.91916 1.91260 1.89816 1.87073 1.87006 2.12919 2.11660 2.03739 1.91705 1.91727 1.94084 1.90304 1.90560 1.87932 2.13852 2.14293 2.00163 1.90094 1.94794 1.93105 1.85701 1.89451 1.92995 -0.98012 3.00114 1.04631 -3.12173 0.85952 -1.09530 1.10509 -1.19683 3.13153 -0.80911 0.42687 3.03734 1.13656 2.37254 -1.30017 -2.96880 -1.73282 0.87765 -0.73892 -2.91497 1.28944 -2.79340 1.31373 -0.76504 1.35217 -0.82388 -2.90265 1.05408 3.12908 -1.06787 -3.11107 -1.03606 1.05017 -0.87467 1.20033 -2.99662 1.50486 0.30871 -2.45675 -2.51971 2.56732 -0.19814 -0.48282 -1.67897 1.83875 -0.79522 -2.97277 1.26040 -3.07113 1.03450 -1.01552 1.18266 -0.99489 -3.04490 3.03803 0.95154 -1.13323 -0.98494 -3.07143 1.12699 1.02712 -1.05938 3.13904 1.18283 -2.96662 -0.88095 -2.96416 -0.83043 1.25525 -0.83186 1.30187 -2.89564 -0.64202 -2.75163 1.44085 -2.85378 1.31980 -0.77091 1.29764 -0.81198 -2.90268 -0.12266 2.64431 -2.72693 0.04005 -0.98919 -3.10441 1.14763 -3.10412 1.06385 -0.96730 1.08163 -1.03359 -3.06474 0.92493 -1.25382 2.98704 3.05782 0.87907 -1.16325 -1.19871 2.90573 0.86340 1.11764 -1.04825 -3.05874 -0.97196 -3.13785 1.13485 -3.03625 1.08105 -0.92944 -1.05785 1.05201 3.12730 1.03816 -3.13517 -1.05989 3.08115 -1.09218 0.98311 0.36514 -1.74822 2.47909 2.54263 0.42926 -1.62661 -1.60530 2.56452 0.50865 1.53792 -1.60764 -0.53076 2.60687 -2.68846 0.44917 0.16416 2.24967 -1.93553 2.27500 -1.92268 0.17530 -1.92076 0.16475 2.26273 -0.93476 -3.07656 1.18383 1.27807 -0.86373 -2.88653 -2.98202 1.15937 -0.86344 -0.84850 -2.98467 1.24734 -3.05526 1.09175 -0.95943 1.19147 -0.94470 -2.99589 0.95618 3.08788 -1.16807 3.07602 -1.07546 0.95177 -1.17006 0.96165 2.98888 0.97826 -1.11488 3.08963 -3.12392 1.06613 -1.01255 -1.12251 3.06754 0.98886 -2.27429 0.85241 -0.12664 3.00006 1.88967 -1.26682 1.81689 -2.42117 -0.26417 -1.32077 0.72436 2.88135 2.23808 -0.88858 -1.94333 1.21320 0.10562 -3.02103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.007203 0.000891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.865946e-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 R58 1 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 22 22 24 24 24 7 8 21 23 6 7 11 17 8 9 10 25 9 12 26 8 27 28 14 29 13 18 19 15 21 30 15 31 32 16 20 33 16 34 35 36 37 38 39 40 41 42 22 43 44 45 46 47 23 48 49 24 23 50 51 52 53 54 1.5079 1.5303 1.2626 1.2604 1.5655 1.5206 1.5847 1.5534 1.5356 1.5675 1.5722 1.1111 1.5406 1.5451 1.1127 1.506 1.1009 1.0975 1.544 1.109 1.5759 1.5629 1.5546 1.5657 1.5291 1.1079 1.5686 1.1041 1.1062 1.5541 1.5637 1.1112 1.5469 1.1066 1.1098 1.1038 1.1043 1.1079 1.1078 1.102 1.105 1.1046 1.5511 1.1062 1.1093 1.1027 1.1066 1.1062 1.5244 1.1045 1.1096 1.5242 1.5236 1.1089 1.1036 1.1084 1.105 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A115 A116 A117 A118 6 6 6 7 7 11 8 8 8 9 9 10 4 4 4 9 9 12 1 1 4 4 8 1 1 5 5 7 5 5 5 6 6 14 5 5 5 13 13 18 4 4 4 15 15 21 6 6 6 15 15 31 10 10 10 16 16 20 9 9 9 16 16 34 11 11 11 12 12 36 13 13 13 14 14 38 4 4 4 40 40 41 10 10 10 22 22 43 10 10 10 45 45 46 13 13 13 23 23 48 2 2 11 18 18 18 23 23 50 3 3 20 21 21 21 52 52 53 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 7 11 17 11 17 17 9 10 25 10 25 25 9 12 26 12 26 26 4 27 8 27 27 5 28 7 28 28 6 14 29 14 29 29 13 18 19 18 19 19 15 21 30 21 30 30 15 31 32 31 32 32 16 20 33 20 33 33 16 34 35 34 35 35 12 36 37 36 37 37 14 38 39 38 39 39 40 41 42 41 42 42 22 43 44 43 44 44 45 46 47 46 47 47 23 48 49 48 49 49 11 24 24 23 50 51 50 51 51 20 22 22 52 53 54 53 54 54 109.9523 98.869 113.753 116.6899 106.614 111.0971 112.4503 114.1909 104.5373 112.2489 105.4535 107.0977 112.4659 103.2396 105.6502 120.8801 106.7563 106.8238 118.4307 113.0022 119.1781 116.2039 117.3986 114.7117 111.2692 123.1013 116.9702 116.5345 107.8815 109.8298 109.2415 113.9659 108.5199 107.3256 108.4541 112.4433 111.0883 108.1461 110.0047 106.6527 103.1011 114.3869 105.968 114.2836 110.5722 108.1875 103.6052 112.0514 111.2129 111.9551 111.0337 107.0614 112.5348 113.1484 106.5298 109.5419 107.98 106.7704 110.953 109.9087 109.57 109.4574 110.6146 106.2264 106.6459 109.3388 110.1984 111.8278 111.4711 107.3655 112.7781 109.1018 109.462 110.1339 108.8898 106.2649 111.9134 110.7657 111.3538 106.6644 108.4551 107.4689 114.8683 110.7257 107.6603 109.0807 108.2962 105.7813 112.9349 111.036 110.2336 107.5399 107.4587 107.4067 113.9839 109.9637 109.5852 108.748 107.1675 107.1389 121.9966 121.2718 116.7312 109.8494 109.8545 111.206 109.028 109.1774 107.6723 122.5219 122.7797 114.6928 108.9 111.6199 110.6442 106.4084 108.5318 110.5855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 7 7 7 11 11 11 17 17 17 6 6 6 11 11 11 17 17 17 6 6 6 7 7 7 17 17 17 6 6 6 7 7 7 11 11 11 9 9 9 10 10 10 25 25 25 8 8 8 10 10 10 25 25 25 8 8 8 9 9 9 25 25 25 4 4 4 12 12 12 26 26 26 4 4 4 9 9 9 26 26 26 4 4 27 27 5 5 5 6 6 6 29 29 29 5 5 5 18 18 18 19 19 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 18 18 18 4 4 4 21 21 21 30 30 30 4 4 15 15 30 30 6 6 6 31 31 31 32 32 32 10 10 10 20 20 20 33 33 33 10 10 10 16 16 16 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 43 43 43 44 44 44 13 13 48 48 49 49 2 2 2 11 11 11 18 18 50 50 51 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 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 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 23 23 23 23 9 12 26 9 12 26 9 12 26 1 8 27 1 8 27 1 8 27 15 21 30 15 21 30 15 21 30 40 41 42 40 41 42 40 41 42 1 7 28 1 7 28 1 7 28 6 14 29 6 14 29 6 14 29 13 18 19 13 18 19 13 18 19 5 14 29 5 14 29 5 14 29 15 31 32 15 31 32 15 31 32 5 28 5 28 16 34 35 16 34 35 16 34 35 16 20 33 16 20 33 16 20 33 22 43 44 22 43 44 22 43 44 45 46 47 45 46 47 45 46 47 12 36 37 12 36 37 12 36 37 2 24 2 24 2 24 11 36 37 11 36 37 11 36 37 14 38 39 14 38 39 14 38 39 23 48 49 23 48 49 23 48 49 13 38 39 13 38 39 13 38 39 23 50 51 23 50 51 23 50 51 3 22 3 22 3 22 52 53 54 52 53 54 3 20 3 20 3 -56.1724 171.9263 59.9211 -178.8746 49.2241 -62.7811 63.3056 -68.5956 179.3991 -46.3477 24.4696 174.0379 65.1267 135.944 -74.4877 -170.0931 -99.2758 50.2925 -42.3516 -167.04 73.8704 -160.0618 75.2498 -43.8398 77.4606 -47.2277 -166.3174 60.428 179.3164 -61.1487 -178.215 -59.3266 60.2083 -50.0796 68.8088 -171.6562 86.2095 17.6789 -140.7726 -144.3898 147.0797 -11.3719 -27.681 -96.2115 105.3369 -45.5568 -170.3112 72.2258 -175.9541 59.2915 -58.1714 67.7722 -56.9822 -174.4452 174.0433 54.5008 -64.9448 -56.4554 -175.9979 64.5566 58.8243 -60.7183 179.8362 67.7739 -169.9844 -50.4726 -169.8106 -47.5689 71.9429 -47.6535 74.5882 -165.9 -36.7336 -157.6021 82.6106 -163.468 75.6635 -44.1238 74.4073 -46.4612 -166.2485 -7.0274 151.5107 -156.2386 2.2995 -56.6778 -177.8791 65.7511 -177.8422 60.9564 -55.4134 61.9729 -59.2285 -175.5983 52.9977 -71.8399 171.1457 175.1992 50.3615 -66.6528 -68.681 166.4813 49.467 64.012 -60.0869 -175.2777 -55.7096 -179.8085 65.0007 -173.9904 61.9107 -53.2801 -60.6407 60.2456 179.1499 59.455 -179.6587 -60.7544 176.51 -62.6037 56.3006 20.9705 -100.1084 142.1066 145.7263 24.6474 -93.1377 -91.9242 146.9969 29.2119 88.1349 -92.083 -30.3919 149.3903 -154.0335 25.7486 9.3414 128.8192 -110.9798 130.275 -110.2472 9.9537 -110.1256 9.3522 129.5531 -53.536 -176.2542 67.8497 73.2552 -49.463 -165.359 -170.8268 66.455 -49.441 -48.569 -170.9725 71.5096 -175.0124 62.5841 -54.9338 68.3038 -54.0997 -171.6176 54.7649 176.904 -66.945 176.2313 -61.6295 54.5214 -67.0554 55.0837 171.2347 56.0502 -63.876 177.026 -178.9852 61.0885 -58.0095 -64.3102 175.7635 56.6655 -130.3992 48.7661 -7.3314 171.834 108.1722 -72.6624 103.8953 -138.9194 -15.3131 -75.8885 41.2968 164.9031 128.3048 -50.8582 -111.2672 69.5698 6.1155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2228999999998 AuxInfo=1/0/N:24,19,17,16,14,15,12,22,18,20,21,13,23,9,11,6,5,8,7,10,4,2,3,1/CRV:11.3,13.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s4;s1s5s7;s5s6;s5;s4;s6;s10;s9;s11s12;s13s14;s4;s10;s10;s13;s2s11;s18;s3s20s22;s21;s5;s6;s7;s8;s9;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5545615 0.1414729 0.1312011 -9.95776 -9.95719 -9.92611 -9.92231 -9.91368 -9.91300 -9.90812 -9.90514 -9.90511 -9.90150 -9.90098 -9.90081 -9.89797 -9.89683 -9.89667 -9.89092 -9.88995 -9.88964 -9.88764 -0.99381 -0.98219 -0.97614 -0.80158 -0.78726 -0.73690 -0.71955 -0.69955 -0.69343 -0.68486 -0.66676 -0.64786 -0.62143 -0.61429 -0.60181 -0.58450 -0.56995 -0.54850 -0.53752 -0.51698 -0.49739 -0.48550 -0.48035 -0.46386 -0.45145 -0.44720 -0.43757 -0.42726 -0.42454 -0.42301 -0.40963 -0.40711 -0.40181 -0.38974 -0.38708 -0.38220 -0.37874 -0.37557 -0.36990 -0.36444 -0.35814 -0.35597 -0.35168 -0.34707 -0.34366 -0.33983 -0.33276 -0.33041 -0.32293 -0.31908 -0.31573 -0.31162 -0.30780 -0.29924 -0.29798 -0.29715 -0.28728 -0.28342 -0.27437 -0.26874 -0.26353 -0.25552 -0.25071 -0.21714 -0.20171 -0.19275 -0.05685 -0.05345 0.02964 0.04137 0.05524 0.06512 0.06885 0.07404 0.07491 0.08619 0.08767 0.09232 0.10148 0.10398 0.10755 0.11442 0.11609 0.11935 0.12041 0.12559 0.13035 0.13403 0.13616 0.13947 0.14515 0.14609 0.14970 0.15351 0.15899 0.15974 0.17009 0.17320 0.17745 0.17952 0.18405 0.18636 0.18854 0.19183 0.19970 0.20150 0.20473 0.20842 0.21228 0.21757 0.22110 0.22507 0.22854 0.22946 0.23607 0.24315 0.24534 0.25371 0.25619 0.25939 0.26616 0.26721 0.27539 0.28448 0.28575 0.29701 0.30100 0.30246 0.30989 0.31736 0.32354 0.33405 0.34141 0.34611 0.34794 0.35149 0.35681 0.36071 0.36274 0.37499 0.38104 0.38376 0.39017 0.39563 0.40082 0.40929 0.41316 0.42085 0.43037 0.43318 0.43417 0.44008 0.44567 0.45239 0.46227 0.47444 0.47694 0.48854 0.49139 0.49374 0.49822 0.50510 0.50721 0.50936 0.51931 0.52119 0.53413 0.54167 0.55445 0.56110 0.57198 0.57524 0.58461 0.59190 0.60238 0.61102 0.62053 0.63927 0.64182 0.64907 0.66864 0.68796 0.69999 0.72022 0.74342 0.76653 0.77556 0.78831 0.80327 0.82735 0.83632 0.83922 0.84898 0.85822 0.86692 0.88389 0.89270 0.90293 0.91351 0.92272 0.93182 0.93868 0.95446 0.96149 0.97119 0.98680 0.99359 0.99880 1.01649 1.02436 1.03354 1.04695 1.05924 1.06853 1.07263 1.08076 1.08936 1.09553 1.10806 1.11878 1.12410 1.13505 1.14972 1.15651 1.17100 1.17872 1.19136 1.19823 1.20533 1.22571 1.22779 1.23664 1.25289 1.26698 1.28890 1.30356 1.31939 1.33359 1.34472 1.35400 1.38978 1.40717 1.43530 1.46608 1.47485 1.52317 1.55450 1.58859 1.66384 1.67670 1.71678 1.72407 22.39150 22.44919 22.49446 22.55500 22.57822 22.59916 22.60328 22.62050 22.63646 22.64766 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-0.02973 -0.02529 -0.09486 -0.02236 0.00759 -0.03001 0.01538 0.01250 0.09376 -0.04236 0.00912 0.01359 0.01396 -0.00018 -0.00431 -0.02705 0.06585 -0.00282 0.00804 -0.00480 -0.08807 -0.00490 0.00064 0.00386 0.00815 0.00608 0.01073 -0.01725 0.00815 -0.03549 0.00025 0.07032 -0.00461 -0.06991 0.21949 0.16182 -0.07302 -0.12656 0.05972 0.11717 -0.16766 -0.12086 0.17647 0.07079 0.02124 0.06997 -0.71217 0.17606 0.10930 0.38005 -0.26961 0.24141 -0.51633 -0.10737 -0.14744 -0.15518 -0.09230 -0.00976 1.26867 0.53001 -0.14398 0.27624 0.07575 0.49183 0.20651 0.66192 0.08858 -0.46065 -0.34521 0.26549 -0.03426 -0.00923 0.22871 -0.61994 -0.19510 0.09658 0.04008 -0.30318 -0.08422 -0.04527 -0.03625 -0.50831 -0.31062 0.03859 0.21190 0.05955 -0.23944 0.05704 0.14363 -0.11545 -0.13800 0.28809 0.14220 -0.42285 0.14108 0.26736 0.00557 0.13171 -0.10803 0.39317 0.20315 -0.05282 0.07395 0.01184 -0.06418 -0.04978 0.33252 -0.24695 0.27879 -0.10368 -0.14582 -0.00996 0.38078 -0.09639 -0.66603 -0.18382 0.09239 -0.04081 0.55337 0.01318 0.78419 -0.04471 -0.75706 -0.16480 0.18129 -0.32669 0.47709 -0.09763 0.11755 -0.10276 -0.23051 -0.24982 0.12674 -0.05827 -0.51044 -0.06938 -0.02994 0.21141 -0.26587 -0.11759 -0.01810 0.17319 -0.17460 0.19016 -0.22032 -0.15111 -0.50257 0.30958 0.04777 -0.05819 0.14427 0.10655 0.20666 -0.11306 0.24413 -0.39950 0.28457 0.49787 0.21816 0.37002 0.65759 -0.02739 -0.23833 -0.77503 -0.66627 0.00135 -0.23997 0.12594 0.44240 -0.06747 0.32802 -0.52578 -0.16508 -0.45567 -0.01592 -0.02733 -0.15044 -0.58020 -1.18357 0.52826 -0.10874 0.92940 0.20653 -0.57626 -0.44000 0.83798 -0.36556 -0.61947 -0.62779 0.65585 0.20283 0.29069 -0.41859 0.37842 -0.16460 0.24852 0.33743 -0.13304 0.15281 -0.12812 -0.41543 0.64943 -0.10161 0.11714 0.16227 0.15793 0.06876 0.25966 0.04424 0.10177 0.09504 0.01503 -0.01317 0.00255 -0.03619 0.03148 -0.13474 -0.03101 0.02055 -0.02428 0.01333 0.02169 0.02720 0.05725 -0.01919 -0.06369 -0.09143 0.01866 0.00052 0.00293 0.01546 -0.03910 0.02817 -0.02401 0.01187 -0.02276 -0.00453 -0.01303 0.00716 0.00250 -0.01779 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 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 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 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 0.8172 -0.0351 -2.1586 2.3083 -188.4592 -141.1193 -145.6744 -11.3618 15.1027 5.1742 -30.0416 17.2983 12.7433 -11.3618 15.1027 5.1742 62.2541 -12.9878 8.7690 0.3586 -35.2056 -36.2769 15.8059 2.2912 -6.2877 -4.7184 -10676.3143 -1819.5993 -1060.2403 -408.1250 545.5653 8.9686 -2.0786 -6.7902 -14.5383 -1614.7110 -1639.0338 -483.9698 35.4004 -25.2455 -9.4282 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 0 300.2228999999998 AuxInfo=1/0/N:24,19,17,16,14,15,12,22,18,20,21,13,23,9,11,6,5,8,7,10,4,2,3,1/CRV:11.3,13.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s4;s1s5s7;s5s6;s5;s4;s6;s10;s9;s11s12;s13s14;s4;s10;s10;s13;s2s11;s18;s3s20s22;s21;s5;s6;s7;s8;s9;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5289301 0.1381077 0.1280886 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= 286 286 286 286 287 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 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= 20910 NPrTT= 104790 LenC2= 18622 LenP2D= 58860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.93D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 288 289 289 289 289 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1041.94102467320 -1042.12985104164 -0.188826368433 -1042.35593617975 -0.226085138118 -1041.43995301902 0.915983160729 -1042.36310233952 -0.923149320495 -1042.46535959256 -0.102257253041 -1042.46579935283 -0.000439760270 -1042.46591565051 -0.000116297681 -1042.46592056121 -0.000004910697 -1042.46619551758 -0.000274956374 -1042.46620581760 -0.000010300022 -1042.46620321719 0.000002600410 -1042.46620623108 -0.000003013889 -1042.46620632134 -0.000000090253 -1042.46620632252 -0.000000001178 -1042.46620632287 -0.000000000351 -1042.46620632291 -0.000000000043 -1042.46620632289 0.000000000021 -1042.46620632 18 1.038221275753e+03 -7.016360979944e+03 2.640944702020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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. 3.21526619e-01 -1.38273562e-02 -8.49240534e-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 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 1 1 0.000550728 -0.013979966 0.035191949 0.050836828 0.046995318 -0.029524475 -0.072213564 -0.005190301 0.028950474 -0.008865958 -0.007808019 0.003510084 -0.004915753 0.004808424 0.002153452 -0.000032881 -0.002552920 0.000837611 0.005089683 0.007547585 -0.010653601 -0.003404919 0.000419229 -0.012205885 0.000664161 0.001786613 0.004030384 -0.004881146 -0.003700641 -0.004806879 0.002379841 0.003371069 0.012163046 -0.003756785 0.004873750 -0.000112118 -0.001264907 0.002256708 -0.006107481 0.002434070 0.003728160 -0.001002808 0.007650190 0.006763164 0.001422699 -0.003369600 0.007975603 -0.005227705 0.000626750 0.009432897 -0.002860637 0.003826707 -0.003497212 -0.007573121 0.003686063 0.004027694 -0.001081696 -0.000569707 0.010754566 0.003839539 -0.042552469 -0.040919662 0.028651779 -0.000120021 -0.014479500 0.004359677 0.055278199 0.002832085 -0.016325703 0.006168880 -0.015234789 -0.006839403 0.005174369 0.001051502 -0.007720268 0.003533752 0.001048940 -0.007805020 -0.002436673 -0.002769450 -0.006005082 0.003438162 -0.001683401 -0.001790532 -0.002639597 0.001450524 0.011187051 -0.000458150 0.000344757 -0.005940174 -0.001416056 0.001587825 0.001400753 0.000023244 0.000582921 -0.002913523 0.003403133 -0.001255565 0.003171989 -0.000182778 0.000214362 -0.000667726 0.000495568 -0.001464088 0.001960018 -0.000468562 -0.002893958 0.001057565 0.000279545 -0.000362106 0.002294186 -0.001859987 -0.000067530 0.000419285 0.001475211 0.000319231 0.000074124 0.002251193 0.002785661 -0.000512194 0.003258843 -0.005788003 -0.002101469 -0.000858608 -0.002257476 -0.003543713 -0.002683935 0.000859013 -0.000619525 -0.000054528 0.001661236 0.000239275 0.000932952 0.002289400 -0.003058428 0.003702943 -0.006718891 -0.001439777 -0.006738792 -0.000230266 -0.002691179 -0.000118051 -0.003856365 -0.000477425 -0.000010333 -0.002727536 -0.001064721 0.000811152 0.002707534 -0.000791937 -0.000823757 0.004431600 0.000641412 -0.000410603 0.000034249 0.006052219 -0.003274581 -0.001090865 0.001712860 0.002410532 0.001586890 -0.001857226 0.072213564 0.012077807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1042.48558906429 -1042.48561620124 -0.000027136954 -1042.48561618567 0.000000015571 -1042.48561641993 -0.000000234264 -1042.48561648416 -0.000000064224 -1042.48561649383 -0.000000009671 -1042.48561649428 -0.000000000448 -1042.48561649432 -0.000000000039 -1042.48561649428 0.000000000032 -1042.48561649 9 1.037179269601e+03 -6.957529658818e+03 2.612213525657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 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 V V V V V V V V V V V V V V V V V V V V -18.775477 -18.755698 -18.753304 -9.989661 -9.986845 -9.959928 -9.959194 -9.931417 -9.929106 -9.918437 -9.917342 -9.913368 -9.909789 -9.909663 -9.905974 -9.905893 -9.904722 -9.902447 -9.900846 -9.900812 -9.896156 -9.895925 -9.895494 -9.892557 -0.963893 -0.950360 -0.947529 -0.797018 -0.783105 -0.734783 -0.716269 -0.696348 -0.691654 -0.683169 -0.665582 -0.645908 -0.621085 -0.613988 -0.606155 -0.584578 -0.566396 -0.548923 -0.538580 -0.517937 -0.497392 -0.484210 -0.478614 -0.462200 -0.448086 -0.444312 -0.431250 -0.423263 -0.420676 -0.418446 -0.405723 -0.402793 -0.400424 -0.388008 -0.383484 -0.379593 -0.378677 -0.374928 -0.367937 -0.359700 -0.357692 -0.354455 -0.349100 -0.342411 -0.338111 -0.337508 -0.330509 -0.329640 -0.321210 -0.318752 -0.312523 -0.309869 -0.307078 -0.301195 -0.298647 -0.296990 -0.287983 -0.284845 -0.276150 -0.273134 -0.266617 -0.258338 -0.252298 -0.217938 -0.200183 -0.194546 -0.068369 -0.063948 0.016913 0.027788 0.055014 0.064277 0.069360 0.071201 0.078577 0.083509 0.086465 0.091135 0.098276 0.101572 0.105700 0.111886 0.114409 0.115637 0.119451 0.123360 0.124674 0.130723 0.132086 0.135403 0.141311 0.142362 0.146076 0.149200 0.154223 0.155983 0.163235 0.166526 0.171847 0.176636 0.177974 0.181556 0.185452 0.189908 0.191453 0.195176 0.199326 0.203167 0.205154 0.208712 0.215430 0.220174 0.222506 0.226779 0.228568 0.234604 0.238520 0.244106 0.251042 0.252367 0.257675 0.264107 0.267345 0.273026 0.283088 0.286385 0.292039 0.295978 0.299195 0.309863 0.314048 0.323611 0.330657 0.334549 0.338624 0.341761 0.349364 0.350263 0.357378 0.369535 0.370451 0.374053 0.379496 0.386796 0.390282 0.398246 0.403456 0.411823 0.414589 0.421258 0.428478 0.436317 0.439442 0.447084 0.450252 0.460639 0.470690 0.475584 0.477477 0.483899 0.491797 0.494681 0.496622 0.502030 0.509708 0.513752 0.522326 0.530719 0.544659 0.545015 0.552806 0.561985 0.574791 0.579311 0.588275 0.610106 0.615805 0.631972 0.640607 0.641668 0.661638 0.690485 0.699942 0.733575 0.745617 0.757726 0.769016 0.781492 0.797618 0.814434 0.820222 0.835324 0.841096 0.848846 0.855950 0.884987 0.889367 0.891190 0.907097 0.920503 0.928600 0.940450 0.950487 0.960268 0.961320 0.975788 0.984637 0.995126 1.012202 1.014292 1.022204 1.036930 1.050707 1.054536 1.066241 1.079352 1.083819 1.091583 1.100847 1.105785 1.119187 1.131987 1.140202 1.147103 1.155084 1.161924 1.174954 1.186295 1.194974 1.201356 1.205699 1.224539 1.242155 1.245882 1.273481 1.291938 1.318092 1.327073 1.332066 1.344566 1.368598 1.400515 1.432976 1.446997 1.472965 1.505469 1.538338 1.567371 1.660037 1.676195 1.688617 1.714590 22.386128 22.442967 22.487875 22.547000 22.576515 22.593080 22.600915 22.614116 22.625574 22.636609 22.651205 22.662352 22.663947 22.675351 22.684105 22.691783 22.702946 22.720291 22.731744 22.745733 22.756850 41.517021 41.538127 41.554192 29.117955 29.116837 29.117068 15.956261 15.956481 15.956240 15.955340 15.957895 15.959731 15.958453 15.956383 15.955947 15.956823 15.956496 15.955161 15.954904 15.955891 15.957175 15.956922 15.954354 15.957344 15.955658 15.957550 15.955478 2.277370 2.632254 2.639724 1.325980 1.331745 1.399592 1.412662 1.479395 1.463360 1.463897 1.472774 1.467495 1.487794 1.545135 1.621064 1.414358 1.383491 1.397557 1.409635 1.410987 1.327654 1.246261 1.217751 1.428050 1.310332 1.102342 1.235509 1.120087 1.178727 1.135393 1.197805 1.161173 1.195019 1.209871 1.335764 1.164337 1.446703 1.146607 1.248245 1.337557 1.451343 1.219818 1.205359 1.427404 1.395346 1.455469 1.323259 1.308074 1.374676 1.351111 1.414348 1.589063 1.516408 1.377634 1.351144 1.495734 1.414156 1.416677 1.350291 1.484809 1.448004 1.504962 1.630062 2.261783 2.302407 2.300490 2.038797 2.049431 1.959468 1.890004 1.076366 1.155760 1.131897 1.248578 1.181130 1.257130 1.183471 1.176933 1.203185 1.132678 1.212504 1.301837 1.351401 1.183129 1.239493 1.207712 1.126940 1.143944 1.294586 1.166655 1.356614 1.104143 1.261419 1.218740 1.333491 1.411134 1.335594 1.337579 1.378405 1.314390 1.346349 1.320880 1.387959 1.302891 1.331511 1.451511 1.380747 1.427531 1.317338 1.409578 1.414872 1.377249 1.424447 1.290336 1.379057 1.456860 1.428634 1.727349 1.642441 1.445178 1.496032 1.484017 1.527803 1.485836 1.676768 1.769839 1.636576 1.817134 1.772619 1.644233 1.614802 1.683473 1.852630 1.933840 1.909339 1.847308 2.039226 2.196918 1.766553 2.122464 2.210252 1.750298 2.348565 1.982943 2.047840 2.159068 2.210347 2.626730 1.916971 2.267462 2.004276 1.957059 1.960192 2.114439 2.374190 2.508541 2.342337 2.252499 2.197739 2.283341 1.969698 2.256604 2.288908 2.207740 2.219623 2.013004 2.189869 1.903758 2.411620 2.179529 2.021706 2.241165 2.081985 2.088557 2.041417 2.138236 2.110269 2.001279 2.074203 2.202934 2.176511 2.086413 2.126229 2.222485 2.167701 2.420085 1.997262 2.228373 2.413025 2.234938 2.488017 2.453474 2.503359 2.514574 2.727110 2.711208 2.838477 2.780899 2.723612 2.775047 2.993905 2.805329 2.858781 2.925698 2.851250 2.864940 2.729953 2.964682 3.049962 2.910929 2.970648 3.017520 2.982689 2.756734 2.870261 2.970264 3.052172 2.796430 2.716212 2.839512 2.772808 2.781581 2.726246 2.756367 2.771973 2.866639 2.813028 2.750673 2.742819 2.774867 2.756253 2.802986 2.693737 2.748665 2.872825 2.858432 2.895291 2.891558 2.861653 2.807248 2.957397 3.032609 3.031972 2.951389 3.095793 3.186831 3.104436 3.245637 4.635418 3.759738 5.164113 5.149956 57.421580 57.418862 57.414211 57.411337 57.416218 57.409176 57.405379 57.399574 57.394968 57.400278 57.392791 57.390858 57.392834 57.396240 57.395920 57.379275 57.392543 57.392995 57.392513 57.399669 57.389858 105.844832 105.844789 105.843144 1.037179269601D+03 PT11298.900S 2018-01-25T19:06:02.000+01:00 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 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 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 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 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 1.13262 0.85901 0.96843 0.95709 1.01746 1.32869 1.00662 0.25044 0.45459 0.30122 1.13245 0.85920 0.97425 0.84229 1.13980 1.25849 1.00716 0.28977 0.34389 0.32278 1.13245 0.85921 0.97589 0.83302 1.07498 1.36102 0.96851 0.21288 0.42378 0.31485 1.17435 0.81382 0.72561 0.51221 0.85260 0.86667 0.86756 -0.02369 -0.00594 -0.12687 1.17428 0.81389 0.71706 0.62223 0.86711 0.86430 0.90372 0.02156 0.01643 0.15474 1.17431 0.81388 0.71342 0.65188 0.87138 0.86172 0.89044 0.05721 0.05820 0.09234 1.17437 0.81384 0.75473 0.59248 0.87872 0.93510 0.76890 0.05532 0.13990 0.10845 1.17436 0.81385 0.75239 0.62462 0.88151 0.93841 0.76066 -0.00011 0.15330 0.09362 1.17428 0.81387 0.71653 0.60415 0.87333 0.85728 0.89976 0.03685 0.03735 0.05014 1.17434 0.81390 0.71612 0.54867 0.85653 0.86257 0.85951 -0.00861 -0.04765 -0.08907 1.17429 0.81393 0.72070 0.62633 0.86742 0.89063 0.88400 0.03304 0.07950 0.15941 1.17425 0.81416 0.71990 0.64552 0.85916 0.89530 0.92017 0.08811 0.16015 0.28926 1.17433 0.81401 0.71845 0.61022 0.87848 0.86641 0.86872 0.07841 0.01895 0.06275 1.17425 0.81414 0.71943 0.66184 0.87739 0.89865 0.89858 0.11205 0.20112 0.19388 1.17426 0.81417 0.71843 0.64305 0.89590 0.84616 0.92700 0.14870 0.08478 0.22939 1.17426 0.81413 0.71884 0.66322 0.88067 0.88250 0.90534 0.11361 0.13493 0.19240 1.17417 0.81419 0.71924 0.74534 0.93201 0.93003 0.87446 0.23492 0.25052 0.15657 1.17427 0.81410 0.71880 0.66904 0.90091 0.89304 0.87419 0.18676 0.15457 0.12279 1.17420 0.81418 0.72209 0.72254 0.92484 0.92779 0.87637 0.24171 0.24417 0.15697 1.17422 0.81407 0.72298 0.65567 0.92233 0.89000 0.88668 0.23266 0.17405 0.13831 1.17459 0.81373 0.79424 0.34430 0.85568 0.91566 0.70723 0.09255 0.03639 0.12295 1.17421 0.81412 0.72317 0.65270 0.92040 0.89626 0.88417 0.18202 0.17071 0.12327 1.17460 0.81379 0.79461 0.32757 0.84566 0.93953 0.69041 0.05097 0.07726 0.12788 1.17417 0.81419 0.72703 0.71347 0.93731 0.88565 0.93221 0.22381 0.15499 0.24700 0.50912 0.24162 0.50863 0.22920 0.52282 0.25306 0.52063 0.26949 0.51554 0.27099 0.50958 0.22284 0.51797 0.26810 0.51830 0.24830 0.51381 0.26889 0.51589 0.25966 0.51680 0.26252 0.50875 0.23020 0.51739 0.26662 0.51460 0.27775 0.51617 0.26576 0.51233 0.22901 0.51540 0.25622 0.51665 0.25150 0.51706 0.27552 0.51335 0.25974 0.51713 0.26272 0.51655 0.25474 0.51488 0.26195 0.50823 0.24575 0.50848 0.24957 0.50770 0.24831 0.50749 0.24904 0.50479 0.24366 0.51346 0.24249 0.50700 0.23952 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 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 H H -0.276166 -0.170076 -0.156591 0.343681 -0.155323 -0.184779 -0.221803 -0.192609 -0.063533 0.313684 -0.249252 -0.565970 -0.090728 -0.551336 -0.481853 -0.479906 -0.831448 -0.508477 -0.804842 -0.610968 0.142678 -0.541021 0.157712 -0.809845 0.249258 0.262175 0.224120 0.209879 0.213462 0.267578 0.213924 0.233407 0.217303 0.224449 0.220684 0.261055 0.215992 0.207644 0.218073 0.258666 0.228387 0.231855 0.207419 0.226904 0.220149 0.228707 0.223173 0.246021 0.241943 0.243986 0.243473 0.251551 0.244052 0.253481 0.00000 -9.95993 -9.95919 -9.93142 -9.92911 -9.91844 -9.91734 -9.91337 -9.90979 -9.90966 -9.90597 -9.90589 -9.90472 -9.90245 -9.90085 -9.90081 -9.89616 -9.89593 -9.89549 -9.89256 -0.96389 -0.95036 -0.94753 -0.79702 -0.78311 -0.73478 -0.71627 -0.69635 -0.69165 -0.68317 -0.66558 -0.64591 -0.62108 -0.61399 -0.60615 -0.58458 -0.56640 -0.54892 -0.53858 -0.51794 -0.49739 -0.48421 -0.47861 -0.46220 -0.44809 -0.44431 -0.43125 -0.42326 -0.42068 -0.41845 -0.40572 -0.40279 -0.40042 -0.38801 -0.38348 -0.37959 -0.37868 -0.37493 -0.36794 -0.35970 -0.35769 -0.35445 -0.34910 -0.34241 -0.33811 -0.33751 -0.33051 -0.32964 -0.32121 -0.31875 -0.31252 -0.30987 -0.30708 -0.30120 -0.29865 -0.29699 -0.28798 -0.28485 -0.27615 -0.27313 -0.26662 -0.25834 -0.25230 -0.21794 -0.20018 -0.19455 -0.06837 -0.06395 0.01691 0.02779 0.05501 0.06428 0.06936 0.07120 0.07858 0.08351 0.08647 0.09113 0.09828 0.10157 0.10570 0.11189 0.11441 0.11564 0.11945 0.12336 0.12467 0.13072 0.13209 0.13540 0.14131 0.14236 0.14608 0.14920 0.15422 0.15598 0.16323 0.16653 0.17185 0.17664 0.17797 0.18156 0.18545 0.18991 0.19145 0.19518 0.19933 0.20317 0.20515 0.20871 0.21543 0.22017 0.22251 0.22678 0.22857 0.23460 0.23852 0.24411 0.25104 0.25237 0.25767 0.26411 0.26735 0.27303 0.28309 0.28639 0.29204 0.29598 0.29920 0.30986 0.31405 0.32361 0.33066 0.33455 0.33862 0.34176 0.34936 0.35026 0.35738 0.36954 0.37045 0.37405 0.37950 0.38680 0.39028 0.39825 0.40346 0.41182 0.41459 0.42126 0.42848 0.43632 0.43944 0.44708 0.45025 0.46064 0.47069 0.47558 0.47748 0.48390 0.49180 0.49468 0.49662 0.50203 0.50971 0.51375 0.52233 0.53072 0.54466 0.54502 0.55281 0.56198 0.57479 0.57931 0.58828 0.61011 0.61581 0.63197 0.64061 0.64167 0.66164 0.69048 0.69994 0.73357 0.74562 0.75773 0.76902 0.78149 0.79762 0.81443 0.82022 0.83532 0.84110 0.84885 0.85595 0.88499 0.88937 0.89119 0.90710 0.92050 0.92860 0.94045 0.95049 0.96027 0.96132 0.97579 0.98464 0.99513 1.01220 1.01429 1.02220 1.03693 1.05071 1.05454 1.06624 1.07935 1.08382 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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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 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 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 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 1.13272 0.85894 0.97487 0.96531 1.01593 1.29134 1.00078 0.28244 0.45240 0.32769 1.13254 0.85914 0.97613 0.86942 1.12870 1.25503 0.98188 0.31248 0.38411 0.31391 1.13255 0.85914 0.97921 0.85686 1.04596 1.35458 0.96310 0.23350 0.43780 0.33129 1.17439 0.81382 0.72493 0.53058 0.84504 0.86331 0.85927 -0.01266 -0.02237 -0.10729 1.17430 0.81390 0.71730 0.63822 0.85972 0.85702 0.90983 0.01695 0.01866 0.13241 1.17432 0.81388 0.71460 0.64347 0.86752 0.86203 0.89185 0.04500 0.05423 0.07763 1.17441 0.81386 0.75341 0.61105 0.88686 0.91153 0.76765 0.05845 0.13714 0.11851 1.17443 0.81385 0.75249 0.63069 0.88449 0.91575 0.75491 -0.00564 0.14488 0.12168 1.17429 0.81388 0.71624 0.61713 0.86810 0.85289 0.90308 0.04122 0.03189 0.09956 1.17439 0.81391 0.71597 0.56658 0.84744 0.85749 0.85314 0.01180 -0.04449 -0.07288 1.17433 0.81393 0.72080 0.63590 0.86002 0.88514 0.88088 0.02981 0.07232 0.15668 1.17428 0.81417 0.71932 0.65220 0.85120 0.89100 0.91801 0.09343 0.16033 0.28338 1.17437 0.81401 0.71870 0.62216 0.88066 0.86094 0.85776 0.07554 0.02215 0.05389 1.17427 0.81415 0.71940 0.66381 0.87027 0.89735 0.89637 0.09925 0.20040 0.19218 1.17429 0.81419 0.71943 0.64929 0.89274 0.83427 0.92695 0.15863 0.08184 0.22131 1.17428 0.81414 0.71909 0.66781 0.87459 0.87779 0.90663 0.11191 0.13339 0.19338 1.17421 0.81423 0.71936 0.74225 0.92361 0.92832 0.86685 0.21643 0.25287 0.16515 1.17430 0.81411 0.71923 0.67607 0.90091 0.89117 0.86307 0.18040 0.15314 0.11467 1.17424 0.81421 0.72105 0.72874 0.92081 0.92292 0.86653 0.23569 0.24746 0.15206 1.17425 0.81409 0.72303 0.66199 0.92114 0.88600 0.87919 0.23113 0.16395 0.13765 1.17469 0.81376 0.79290 0.39067 0.83958 0.89400 0.69733 0.08983 0.04013 0.12337 1.17424 0.81414 0.72339 0.65994 0.91912 0.89669 0.87285 0.17959 0.16334 0.11838 1.17470 0.81381 0.79420 0.35521 0.82814 0.92880 0.67240 0.04382 0.07943 0.14036 1.17420 0.81423 0.72631 0.72484 0.93731 0.87409 0.92522 0.23099 0.15459 0.23530 0.51363 0.24773 0.51434 0.23828 0.51811 0.25023 0.51907 0.26826 0.51951 0.24588 0.51403 0.21849 0.51644 0.27400 0.51664 0.24828 0.51645 0.27174 0.51562 0.26115 0.51525 0.26877 0.51065 0.22731 0.51558 0.27255 0.51366 0.27943 0.51540 0.27040 0.51084 0.23390 0.51061 0.26029 0.51241 0.26700 0.51651 0.27275 0.51290 0.26809 0.51401 0.26247 0.51191 0.26504 0.51059 0.27223 0.50997 0.24579 0.50913 0.25435 0.50802 0.25351 0.50926 0.24795 0.50166 0.25273 0.50737 0.23661 0.50582 0.24262 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 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 H H -0.302419 -0.213332 -0.193997 0.330977 -0.138304 -0.144528 -0.232879 -0.187518 -0.118288 0.276653 -0.229830 -0.557321 -0.080178 -0.527457 -0.472951 -0.473022 -0.803265 -0.487075 -0.783692 -0.592403 0.143728 -0.521684 0.169114 -0.797095 0.238643 0.247379 0.231657 0.212677 0.234615 0.267471 0.209559 0.235084 0.211812 0.223229 0.215976 0.262045 0.211875 0.206912 0.214201 0.255256 0.229103 0.220591 0.210735 0.219004 0.223516 0.223046 0.217179 0.244234 0.236517 0.238476 0.242794 0.245608 0.256012 0.251560 0.00000 2.79937862e-01 2.56014404e-01 -7.75087036e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7115 0.6507 -1.9701 2.1934 -191.6263 -141.4303 -144.9034 -10.0518 18.3687 5.1459 -32.3063 17.8897 14.4166 -10.0518 18.3687 5.1459 58.7356 -2.9424 15.2075 2.9018 -14.5815 -29.5428 19.8273 2.2249 -5.3480 -9.4551 -11016.3723 -1887.0163 -1120.8140 -358.6873 651.7919 29.3007 26.5882 5.2150 9.5101 -1648.4666 -1700.9009 -497.2311 45.8180 -22.8558 -9.6327 0 -1042.4856165 3.566E-9 2.172E-5 -24.0189271,13.300537,10.7183901,-7.4733009,13.6566689,3.8258678 C01 [X(C21H30O3)] 0.2799379 0.2560144 -0.775087 @ -0.000025479 -0.000035609 -0.000006567 -0.000012238 -0.000006096 0.000002319 -0.000006323 -0.000003486 0.000000922 0.000084057 0.000023440 0.000034454 -0.000018695 -0.000002677 -0.000030544 -0.000044996 0.000047006 0.000002699 0.000039723 -0.000014909 -0.000046293 -0.000015343 0.000031113 0.000011918 -0.000015930 -0.000008140 0.000000247 0.000004041 -0.000006638 0.000029297 -0.000011408 -0.000099366 0.000013703 0.000026734 -0.000032100 0.000045886 -0.000000520 0.000005822 -0.000013535 0.000006227 -0.000002533 0.000027531 0.000055687 0.000019198 -0.000032751 -0.000002080 -0.000011041 -0.000003455 -0.000010157 0.000016667 -0.000056813 -0.000003425 -0.000000697 -0.000021540 -0.000008449 0.000010882 -0.000019183 -0.000006282 -0.000030443 0.000016847 -0.000032332 -0.000006786 -0.000053575 -0.000018465 0.000036869 -0.000003276 0.000007440 0.000009719 -0.000025251 0.000043771 0.000031622 0.000021515 0.000003528 0.000003224 0.000004036 0.000006773 -0.000030382 0.000020803 -0.000020800 -0.000002218 0.000006118 0.000012747 0.000004388 -0.000007608 -0.000001082 0.000004223 0.000024252 -0.000016636 0.000018289 0.000004823 0.000021664 -0.000007158 -0.000006694 0.000008917 -0.000001007 -0.000012374 -0.000006019 0.000024618 0.000005906 0.000004955 -0.000003304 0.000009652 0.000003819 -0.000008408 0.000012478 -0.000022227 0.000000195 0.000019104 -0.000021349 -0.000035326 0.000033377 0.000011224 0.000007630 0.000016953 -0.000001112 0.000014360 0.000011721 0.000009562 0.000006692 0.000007304 -0.000004939 0.000016979 0.000007904 0.000004286 0.000008829 0.000017364 -0.000006609 0.000017100 -0.000014159 -0.000003835 0.000003697 -0.000008446 -0.000001077 0.000011266 0.000012330 -0.000005646 0.000026266 -0.000010137 0.000006798 0.000017807 0.000002804 0.000010705 0.000002312 0.000013027 0.000009527 0.000014851 0.000008729 0.000001191 -0.000017319 -0.000010199 0.000001821 -0.000002534 -0.000007589 -0.000025914 -0.000038000 -0.000015282 -0.000008773 -0.000017396 -0.000029023 -0.000007059 -0.000011496 -0.000011728 300.2228999999998 AuxInfo=1/0/N:24,19,17,16,14,15,12,22,18,20,21,13,23,9,11,6,5,8,7,10,4,2,3,1/CRV:11.3,13.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s4;s1s5s7;s5s6;s5;s4;s6;s10;s9;s11s12;s13s14;s4;s10;s10;s13;s2s11;s18;s3s20s22;s21;s5;s6;s7;s8;s9;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000247730 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:24,19,17,16,14,15,12,22,18,20,21,13,23,9,11,6,5,8,7,10,4,2,3,1/CRV:11.3,13.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s4;s1s5s7;s5s6;s5;s4;s6;s10;s9;s11s12;s13s14;s4;s10;s10;s13;s2s11;s18;s3s20s22;s21;s5;s6;s7;s8;s9;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21707.inp" -scrdir="/scratch/" chk=000247730-Freq.chk nprocshared=4 mem=7GB #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 000247730 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 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 1 1 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 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 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| 0.000188 0.000044 0.052193 0.009640 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.086017e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2265.6512590926 300 696 300 90 90 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 C21H30O3 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 0 300.2228999999998 AuxInfo=1/0/N:24,19,17,16,14,15,12,22,18,20,21,13,23,9,11,6,5,8,7,10,4,2,3,1/CRV:11.3,13.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s4;s1s5s7;s5s6;s5;s4;s6;s10;s9;s11s12;s13s14;s4;s10;s10;s13;s2s11;s18;s3s20s22;s21;s5;s6;s7;s8;s9;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5289301 0.1381077 0.1280886 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= 20910 NPrTT= 104790 LenC2= 18622 LenP2D= 58860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.93D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 288 288 289 289 289 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1041.97427352232 -1042.15183119466 -0.177557672335 -1042.31874698594 -0.166915791285 -1041.17141686278 1.147330123166 -1042.36632670236 -1.194909839583 -1042.48370084158 -0.117374139220 -1042.48496739258 -0.001266550996 -1042.48520521690 -0.000237824321 -1042.48522338028 -0.000018163386 -1042.48522859921 -0.000005218921 -1042.48567074495 -0.000442145748 -1042.48568149767 -0.000010752713 -1042.48567837442 0.000003123250 -1042.48568190945 -0.000003535033 -1042.48568200466 -0.000000095211 -1042.48568200844 -0.000000003780 -1042.48568200875 -0.000000000310 -1042.48568200880 -0.000000000048 -1042.48568200882 -0.000000000020 -1042.48568201 19 1.037178916776e+03 -6.957529317195e+03 2.612213459318e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 939524096 MDV= 939338275 LenX= 939338275 LenY= 939247834 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= 939523252 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= 790000000 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= 1.89D-14 1.00D-09 XBig12= 2.69D+02 4.74D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 7.31D+01 1.99D+00. 162 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 8.72D-02 1.99D-02. 162 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 3.60D-05 3.84D-04. 83 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 2.56D-09 4.46D-06. 4 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 1.86D-13 3.60D-08. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 1.02D-15 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 738 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.934 -0.568 205.360 -5.819 -0.240 181.819 409.184 -12.769 347.447 -25.801 16.040 343.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12147S 2018-01-25T19:57:01.000+01:00 -18.77548 -18.75570 -18.75330 -9.98966 -9.98684 -9.95993 -9.95919 -9.93142 -9.92911 -9.91845 -9.91735 -9.91337 -9.90979 -9.90967 -9.90598 -9.90590 -9.90473 -9.90245 -9.90085 -9.90081 -9.89616 -9.89593 -9.89549 -9.89255 -0.96389 -0.95036 -0.94753 -0.79702 -0.78311 -0.73478 -0.71627 -0.69635 -0.69165 -0.68317 -0.66558 -0.64591 -0.62108 -0.61399 -0.60615 -0.58458 -0.56640 -0.54892 -0.53858 -0.51794 -0.49739 -0.48421 -0.47862 -0.46220 -0.44809 -0.44431 -0.43125 -0.42326 -0.42068 -0.41845 -0.40572 -0.40279 -0.40042 -0.38801 -0.38348 -0.37959 -0.37868 -0.37493 -0.36794 -0.35970 -0.35769 -0.35445 -0.34910 -0.34241 -0.33811 -0.33751 -0.33051 -0.32964 -0.32121 -0.31875 -0.31252 -0.30987 -0.30708 -0.30120 -0.29865 -0.29699 -0.28798 -0.28485 -0.27615 -0.27313 -0.26662 -0.25834 -0.25230 -0.21794 -0.20019 -0.19455 -0.06837 -0.06395 0.01692 0.02779 0.05501 0.06427 0.06936 0.07120 0.07857 0.08350 0.08646 0.09113 0.09828 0.10157 0.10570 0.11189 0.11441 0.11564 0.11945 0.12336 0.12467 0.13072 0.13208 0.13540 0.14131 0.14236 0.14608 0.14920 0.15422 0.15598 0.16323 0.16653 0.17184 0.17664 0.17797 0.18155 0.18545 0.18991 0.19145 0.19517 0.19933 0.20317 0.20516 0.20871 0.21543 0.22017 0.22250 0.22678 0.22857 0.23460 0.23852 0.24410 0.25104 0.25237 0.25767 0.26411 0.26734 0.27303 0.28308 0.28639 0.29204 0.29598 0.29919 0.30986 0.31404 0.32361 0.33065 0.33454 0.33862 0.34176 0.34936 0.35026 0.35737 0.36954 0.37045 0.37406 0.37949 0.38680 0.39028 0.39824 0.40345 0.41182 0.41458 0.42126 0.42848 0.43631 0.43944 0.44707 0.45024 0.46064 0.47069 0.47558 0.47747 0.48390 0.49179 0.49468 0.49661 0.50203 0.50970 0.51374 0.52232 0.53071 0.54465 0.54500 0.55280 0.56197 0.57477 0.57931 0.58827 0.61010 0.61579 0.63196 0.64060 0.64166 0.66162 0.69048 0.69993 0.73357 0.74561 0.75771 0.76902 0.78148 0.79761 0.81444 0.82022 0.83532 0.84110 0.84885 0.85595 0.88498 0.88936 0.89118 0.90710 0.92050 0.92860 0.94045 0.95049 0.96027 0.96132 0.97579 0.98464 0.99512 1.01220 1.01429 1.02220 1.03693 1.05071 1.05453 1.06624 1.07935 1.08382 1.09158 1.10085 1.10578 1.11919 1.13198 1.14020 1.14710 1.15508 1.16192 1.17495 1.18629 1.19497 1.20135 1.20570 1.22454 1.24215 1.24588 1.27348 1.29193 1.31809 1.32707 1.33207 1.34456 1.36860 1.40051 1.43298 1.44700 1.47296 1.50547 1.53834 1.56738 1.66003 1.67619 1.68862 1.71459 22.38613 22.44297 22.48787 22.54700 22.57651 22.59308 22.60091 22.61412 22.62557 22.63661 22.65120 22.66235 22.66395 22.67535 22.68410 22.69178 22.70294 22.72029 22.73174 22.74573 22.75685 41.51702 41.53813 41.55419 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 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 H H -0.302415 -0.213312 -0.193995 0.331036 -0.138245 -0.144611 -0.232847 -0.187567 -0.118346 0.276448 -0.229945 -0.557315 -0.080156 -0.527421 -0.472884 -0.473010 -0.803229 -0.487219 -0.783602 -0.592474 0.143708 -0.521560 0.169104 -0.797066 0.238693 0.247396 0.231661 0.212693 0.234625 0.267488 0.209562 0.235075 0.211813 0.223237 0.215978 0.262025 0.211864 0.206910 0.214215 0.255245 0.229097 0.220584 0.210773 0.219047 0.223520 0.223029 0.217171 0.244255 0.236547 0.238467 0.242785 0.245603 0.256009 0.251558 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 O O O C C C C C C C C C C C C C C C C C C C C C -0.302415 -0.213312 -0.193995 0.331036 0.100448 0.102786 -0.001186 0.025126 0.116279 0.276448 0.037543 -0.112678 0.131657 -0.088206 0.001006 -0.051886 -0.098303 -0.057399 -0.119882 -0.111672 0.143708 -0.040308 0.169104 -0.043897 0.00000 -2.73207508e-01 2.80641163e-01 7.68935983e-01 2.69933702e+02 -5.68187355e-01 2.05359649e+02 -5.81906940e+00 -2.40020152e-01 1.81818798e+02 -12.1397 -5.1307 -0.0005 -0.0005 0.0003 7.0264 34.2867 40.4208 59.4233 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 34.1754 40.0976 59.3676 62.5384 86.2582 104.6402 122.5229 130.0725 136.4950 159.8129 178.5179 180.6616 201.3942 211.9307 223.9564 253.5369 264.0662 272.6820 289.8316 308.3534 316.1298 333.6858 352.8724 377.2708 389.1452 400.3647 409.6123 433.6196 450.7365 455.1957 476.5469 491.7203 509.1412 536.7827 553.0806 580.9868 587.3939 595.5041 636.2541 667.0605 673.4643 717.0272 734.1233 743.7150 773.4647 796.7357 813.7647 820.0626 840.2977 849.0754 874.7633 888.7984 905.1912 919.0045 927.7007 929.1256 945.5341 950.1652 968.0319 978.6734 984.2833 999.1716 1011.5350 1018.2162 1026.6407 1029.6508 1038.0049 1051.6294 1057.0264 1068.9149 1084.2480 1096.0758 1105.9131 1115.9541 1122.3427 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