Gaussian 09 GINC-KIMIK2125 CBGUSER 000037042 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.25829999999974 1 1 AuxInfo=1/0/N:25,24,22,20,19,26,27,21,23,16,13,11,15,9,17,18,8,5,6,10,12,14,7,4,3,1,2/CRV:6.3,7.3,8.3,9.3,15.3,16.3,25.4/rA:60OON4NCCCCCCCCCCCCC3C3CCC3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;;s3;s6;s4s7s8;s5s7;s1s6s7;s8s9;s2s3;s9s14;s3;s7;s4s17;s15;s16;s17;s4;s18;s19;s20;s21;s23s26;s5;s6;s8;s9;s10;s11;s11;s12;s13;s13;s14;s15;s16;s16;s19;s19;s1;s20;s20;s2;s21;s22;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31302.inp" -scrdir="/scratch/" chk=000037042.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037042 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 16 16 14 14 12 12 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 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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 R59 R60 R61 R62 R63 R64 R65 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 27 12 44 14 47 5 8 14 16 10 18 22 6 11 28 9 12 29 10 11 12 17 10 13 30 13 15 31 32 33 34 35 36 37 15 38 19 39 20 40 41 18 21 23 24 42 43 25 45 46 26 48 49 50 51 27 52 53 54 55 56 57 58 27 59 60 1.4179 0.971 1.4301 0.9695 1.5365 1.5597 1.5742 1.5318 1.4775 1.4122 1.4485 1.6319 1.5179 1.0943 1.5906 1.5797 1.0997 1.6071 1.5094 1.551 1.4906 1.5954 1.551 1.0935 1.5698 1.5358 1.0954 1.1017 1.0972 1.0884 1.0942 1.0951 1.0962 1.5455 1.0878 1.5288 1.1006 1.5203 1.0909 1.0975 1.4112 1.3854 1.3897 1.516 1.093 1.0976 1.5201 1.0934 1.091 1.395 1.0843 1.0951 1.0955 1.093 1.3976 1.085 1.0951 1.0938 1.0948 1.0948 1.095 1.0948 1.4007 1.0866 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 12 14 5 5 5 8 8 14 10 10 18 3 3 3 6 6 11 5 5 5 9 9 12 10 10 10 11 11 12 3 3 3 10 10 13 6 6 6 13 13 15 4 4 4 7 7 8 5 5 5 7 7 33 1 1 1 6 6 7 8 8 8 9 9 36 2 2 2 3 3 15 9 9 9 14 14 19 3 3 3 20 20 40 7 7 18 4 4 17 15 15 15 24 24 42 16 16 16 25 25 45 17 17 26 4 4 4 49 49 50 18 18 27 19 19 19 53 53 54 20 20 20 56 56 57 21 21 27 23 23 26 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 25 25 25 25 25 25 26 26 26 27 27 27 44 47 8 14 16 14 16 16 18 22 22 6 11 28 11 28 28 9 12 29 12 29 29 11 12 17 12 17 17 10 13 30 13 30 30 13 15 31 15 31 31 7 8 32 8 32 32 7 33 34 33 34 34 6 7 35 7 35 35 9 36 37 36 37 37 3 15 38 15 38 38 14 19 39 19 39 39 20 40 41 40 41 41 18 21 21 17 23 23 24 42 43 42 43 43 25 45 46 45 46 46 26 48 48 49 50 51 50 51 51 27 52 52 53 54 55 54 55 55 56 57 58 57 58 58 27 59 59 26 60 60 110.0844 109.152 106.4933 106.1094 114.9439 113.6063 110.0713 105.7492 104.8194 122.3132 119.6055 108.6007 108.6488 108.6018 108.9473 111.5354 110.4434 103.116 97.3415 106.1517 142.3116 101.7747 102.4366 109.8151 112.7241 99.9829 99.238 111.6846 123.4179 111.4952 105.1908 107.7404 111.1278 112.0666 108.9243 108.4013 113.4698 109.4052 105.7277 108.3675 111.2575 104.0491 114.4473 105.2802 118.0962 107.0538 107.029 98.0097 111.0617 117.8723 112.5114 114.4086 103.3629 110.5732 114.5294 108.4613 100.5653 110.4466 112.0824 107.8067 112.369 110.3283 111.4635 109.3915 105.4667 114.9002 109.4721 107.9198 108.9764 109.7383 105.4081 108.5537 114.1123 107.0846 113.4138 107.3318 105.9147 109.1212 110.7425 106.6928 114.3115 109.7073 105.958 108.5423 129.885 121.5024 112.6528 127.6289 119.7181 111.3319 112.9487 108.7818 109.5146 107.9293 106.0788 111.2102 112.3885 113.4152 107.9053 102.7668 108.5995 118.4444 121.3579 120.1939 111.0531 110.9841 111.4239 108.905 106.517 107.7872 119.0399 121.7053 119.2538 109.8755 111.8839 111.4789 107.2263 107.668 108.5266 110.4658 111.1125 110.8708 108.0657 107.9669 108.2449 120.5906 119.764 119.6432 120.6986 119.703 119.5983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 44 44 44 47 47 47 8 8 8 14 14 14 16 16 16 5 5 5 14 14 14 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 8 8 8 14 14 14 18 18 18 22 22 22 10 10 22 22 10 10 10 18 18 18 3 3 3 11 11 11 28 28 28 3 3 3 6 6 6 28 28 28 5 5 5 12 12 12 29 29 29 5 5 5 9 9 9 29 29 29 11 11 11 12 12 12 17 17 17 10 10 10 12 12 12 17 17 17 10 10 10 11 11 11 17 17 17 10 10 11 11 12 12 3 3 3 13 13 13 30 30 30 3 3 3 10 10 10 30 30 30 6 6 6 15 15 15 31 31 31 6 6 6 13 13 13 31 31 31 2 2 2 3 3 3 38 38 38 9 9 9 14 14 14 39 39 39 3 3 3 40 40 40 41 41 41 7 7 21 21 7 7 18 18 4 4 17 17 15 15 15 42 42 42 43 43 43 16 16 16 45 45 45 46 46 46 17 17 48 48 18 18 52 52 21 21 59 59 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 26 26 26 26 12 12 12 14 14 14 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 18 18 18 18 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 6 7 35 3 15 38 6 11 28 6 11 28 6 11 28 10 13 30 10 13 30 10 13 30 2 15 38 2 15 38 2 15 38 20 40 41 20 40 41 20 40 41 7 8 32 7 8 32 17 23 17 23 49 50 51 49 50 51 9 12 29 9 12 29 9 12 29 7 33 34 7 33 34 7 33 34 13 15 31 13 15 31 13 15 31 1 7 35 1 7 35 1 7 35 4 8 32 4 8 32 4 8 32 5 33 34 5 33 34 5 33 34 1 6 35 1 6 35 1 6 35 18 21 18 21 18 21 4 7 32 4 7 32 4 7 32 9 36 37 9 36 37 9 36 37 8 36 37 8 36 37 8 36 37 14 19 39 14 19 39 14 19 39 9 19 39 9 19 39 9 19 39 24 42 43 24 42 43 24 42 43 25 45 46 25 45 46 25 45 46 4 23 4 23 26 48 26 48 27 52 27 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 27 59 27 59 26 60 26 60 23 60 23 60 28.0562 -84.6845 149.3 -40.766 82.2162 -163.5467 44.1368 -74.2329 165.5986 -77.2099 164.4204 44.2518 166.3081 47.9384 -72.2301 39.6791 -80.8747 163.0402 156.1155 35.5616 -80.5235 -85.5222 153.9239 37.8389 174.0727 50.8255 -64.1279 57.4117 -65.8355 179.2111 -63.4111 173.3417 58.3883 61.0924 -65.58 179.5544 -178.689 54.6386 -60.2271 -55.595 177.7326 62.8669 -29.3358 -159.6554 83.1067 -169.8699 59.8105 -57.4275 17.5492 -162.6215 159.3902 -20.7806 -165.1781 73.5252 -46.6047 59.7925 -61.5043 178.3658 27.291 -120.8425 133.887 145.4718 -2.6618 -107.9322 -92.355 119.5114 14.241 86.2173 -155.8453 -36.9096 -31.9332 86.0042 -155.0601 -154.764 -36.8265 82.1091 -74.1027 43.019 167.9096 46.9754 164.0971 -71.0123 175.9995 -66.8787 58.0119 -85.9361 35.4698 154.0035 151.3115 -87.2826 31.251 22.463 143.869 -97.5974 -87.2783 40.8337 161.5649 163.0943 -68.7937 51.9375 30.2517 158.3636 -80.9052 -63.7283 179.4532 61.8844 54.6053 -62.2131 -179.782 -173.7011 69.4804 -48.0884 175.8475 57.2898 -60.0431 59.7143 -58.8434 -176.1763 -64.0527 177.3896 60.0566 -20.4012 162.6715 95.7283 -81.1989 -146.2795 36.7933 96.1944 -26.8294 -147.5734 -146.7988 90.1774 -30.5666 -24.6702 -147.694 91.5621 32.9462 -90.2684 152.3448 -87.8493 148.9361 31.5494 148.2153 25.0007 -92.386 40.6029 164.3681 -79.3891 -81.3848 42.3804 158.6232 159.2494 -76.9854 39.2574 -69.5489 58.0006 174.8629 49.1233 176.6728 -66.4649 166.5634 -65.8871 50.9752 -109.2988 122.7544 6.1289 17.1304 -110.8163 132.5581 134.8547 6.908 -109.7176 61.3455 -62.351 -179.8462 -173.6456 62.6579 -54.8373 -56.1911 -179.8877 62.6172 -178.1284 -57.0284 66.6341 -53.521 67.579 -168.7585 65.3131 -173.5869 -49.9244 3.2059 -176.6384 -179.5592 0.5964 176.6895 -2.6005 0.1067 -179.1832 179.3271 -0.3054 -0.8544 179.5132 172.9225 -68.0934 53.6439 -61.4509 57.5331 179.2704 53.6053 172.5893 -65.6734 -179.4018 -59.4733 60.9505 56.9052 176.8337 -62.7425 -57.7332 62.1952 -177.3809 -0.5372 -179.9867 178.7613 -0.6882 0.4334 -179.6865 -179.925 -0.045 0.2729 -179.6073 179.7231 -0.1571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 360 360 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 60 60 60 1.00e+00 60 T 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= 26106 NPrTT= 130971 LenC2= 23417 LenP2D= 73037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.61D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00260 0.00386 0.00437 0.00477 0.00504 0.00555 0.00745 0.00889 0.01050 0.01183 0.01337 0.01493 0.01596 0.01637 0.01902 0.02052 0.02098 0.02120 0.02125 0.02179 0.02202 0.02215 0.02239 0.02484 0.02696 0.02945 0.03189 0.03355 0.03542 0.03556 0.03727 0.03821 0.03964 0.04040 0.04114 0.04292 0.04329 0.04474 0.04543 0.04620 0.04734 0.04813 0.04851 0.04883 0.04902 0.04983 0.05030 0.05207 0.05334 0.05493 0.05536 0.05553 0.05666 0.05683 0.05737 0.06048 0.06105 0.06194 0.06541 0.06653 0.06746 0.07044 0.07204 0.07361 0.07509 0.07628 0.07645 0.07927 0.07973 0.08504 0.08870 0.08887 0.09221 0.09413 0.09716 0.10190 0.11017 0.11696 0.11887 0.12109 0.12331 0.12576 0.12906 0.14784 0.15417 0.15672 0.15951 0.15972 0.15994 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16012 0.16019 0.16039 0.16090 0.16226 0.16415 0.16975 0.17524 0.19640 0.19974 0.21500 0.21863 0.21975 0.22012 0.22073 0.22613 0.23365 0.23499 0.24077 0.24473 0.25508 0.26073 0.26535 0.27139 0.27572 0.28029 0.28790 0.29140 0.29643 0.30160 0.30509 0.30777 0.31323 0.33035 0.33485 0.33604 0.33674 0.33886 0.33965 0.34009 0.34037 0.34126 0.34191 0.34205 0.34217 0.34231 0.34246 0.34248 0.34254 0.34268 0.34277 0.34367 0.34388 0.34395 0.34438 0.34468 0.34526 0.34722 0.34792 0.34898 0.35181 0.35209 0.35309 0.35404 0.35482 0.37211 0.38241 0.38524 0.40913 0.41226 0.41975 0.42792 0.44159 0.46015 0.47173 0.47705 0.53241 0.53397 RFO step: Lambda=-2.27774390D-07. 1 2 0.00072828 0.00000032 0.00000026 0.00000015 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 R59 R60 R61 R62 R63 R64 R65 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 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 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 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 2.76657 1.87387 2.70804 1.87007 2.93242 2.95237 2.99592 2.92892 2.82094 2.72611 2.78821 2.97396 2.89511 2.08140 2.93942 2.98720 2.08608 2.96539 2.94671 2.93311 2.87185 2.93725 2.94086 2.08335 2.92891 2.93920 2.08332 2.11464 2.09070 2.07632 2.08240 2.09011 2.08242 2.94489 2.08248 2.93220 2.10152 2.90704 2.08613 2.08613 2.69605 2.65267 2.65949 2.91655 2.09351 2.09381 2.92510 2.08931 2.09053 2.68223 2.06776 2.08207 2.10173 2.08580 2.67945 2.06787 2.08513 2.08797 2.08962 2.08420 2.08788 2.08817 2.67276 2.06813 2.06967 1.93056 1.94560 1.88493 1.85720 1.99516 1.93081 1.89955 1.89608 1.81621 2.05050 2.06448 1.87833 1.91419 1.85650 1.82836 1.98809 1.99557 1.90961 1.83842 1.91299 2.00608 1.90840 1.88607 1.88382 1.93006 1.74173 1.76955 1.94346 2.18440 1.96288 1.87486 1.84117 1.91138 1.93142 1.94091 1.91457 1.92028 1.92079 1.85890 1.92405 1.92438 1.78487 2.07422 1.88198 2.01636 1.87066 1.82564 1.76762 1.91750 2.01431 1.93484 1.96687 1.86300 1.95503 1.98896 1.79318 1.79824 1.96338 1.97156 1.90146 1.94231 1.90829 1.92120 1.94579 1.84474 1.88070 2.02232 1.86283 1.92667 1.80399 1.95294 1.88077 2.02790 1.86483 1.95477 1.86743 1.85977 2.02556 1.84622 1.82504 1.94093 1.92142 1.89743 1.86662 2.30448 2.10630 1.93121 2.23853 2.11344 1.97582 1.92790 1.88792 1.91166 1.90429 1.85183 1.90562 1.94006 1.94281 1.90234 1.89570 1.87634 2.07033 2.10592 2.10636 1.91009 1.96562 1.92964 1.89108 1.86641 1.89797 2.05738 2.12993 2.09580 1.92844 1.95838 1.94246 1.87243 1.87557 1.88306 1.92706 1.94391 1.94455 1.87883 1.87969 1.88722 2.10111 2.09160 2.09045 2.11769 2.07920 2.08621 1.06330 -0.96960 -3.10865 -1.90928 0.25816 2.44592 0.82411 -1.15537 2.96119 -1.24942 3.05428 0.88766 2.94094 0.96146 -1.20516 0.78902 -1.31534 2.89597 2.81506 0.71070 -1.36117 -1.38616 2.79267 0.72079 3.12290 0.89880 -1.19235 1.07970 -1.14441 3.04762 -1.00436 3.05472 0.96356 0.83959 -1.32151 2.95970 2.94834 0.78724 -1.21473 -1.23134 2.89075 0.88878 -0.64160 -2.88527 1.32708 -2.96147 1.07804 -0.99279 0.35549 -2.78822 2.66734 -0.47637 -3.09806 1.08057 -1.04663 0.98209 -1.12247 3.03351 0.36056 -1.80489 2.45304 2.39697 0.23153 -1.79373 -1.69305 2.42469 0.39943 1.34146 -2.89509 -0.78824 -0.67010 1.37653 -2.79981 -2.85857 -0.81194 1.29491 -1.20905 0.83039 2.95433 0.85455 2.89399 -1.26526 2.97884 -1.26490 0.85903 -1.84512 0.29991 2.42841 2.33488 -1.80328 0.32522 0.19851 2.34354 -1.81114 -1.35312 0.92650 2.95299 3.00890 -0.99466 1.03183 0.67798 2.95760 -1.29909 -1.16509 3.08415 0.99727 0.86370 -1.17024 3.02607 -3.06003 1.18921 -0.89766 -2.87693 1.28404 -0.83893 1.41170 -0.71050 -2.83348 -0.79777 -2.91997 1.24024 -0.47724 2.78264 1.50834 -1.51496 -2.63998 0.61990 1.40652 -0.72502 -2.77685 -2.79347 1.35818 -0.69365 -0.64772 -2.77926 1.45210 0.45666 -1.66480 2.58707 -1.67994 2.48178 0.45046 2.46313 0.34167 -1.68965 0.72393 2.85819 -1.38363 -1.35371 0.78054 2.82192 2.84177 -1.30716 0.73422 -1.17890 1.03028 3.10259 0.89500 3.10418 -1.10669 2.98249 -1.09152 0.98079 -1.87975 2.15206 0.12022 0.26368 -1.98770 2.26365 2.26251 0.01113 -2.02070 1.05384 -1.09715 -3.11688 -3.05769 1.07451 -0.94522 -1.02123 3.11097 1.09124 -3.14007 -1.04082 1.05039 -1.02893 1.07032 -3.12166 1.07516 -3.10878 -1.01757 0.09638 -3.04327 3.13588 -0.00377 3.02187 -0.15577 0.01192 3.11746 -3.13887 0.01618 0.00041 -3.12773 3.06135 -1.13306 0.97905 -1.06193 1.02685 3.13896 0.95816 3.04693 -1.12414 -3.13744 -1.05103 1.05782 1.02349 3.10990 -1.06443 -1.01592 1.07049 -3.10384 -0.01696 3.11774 -3.12249 0.01221 -0.00555 -3.13329 3.12287 -0.00488 0.01404 -3.14146 -3.12067 0.00702 -0.00011 -0.00003 -0.00011 0.00000 -0.00008 -0.00005 0.00016 -0.00002 0.00003 0.00001 0.00003 0.00004 -0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00003 0.00005 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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1.02261 3.10909 -1.06524 -1.01669 1.06979 -3.10455 -0.01702 3.11768 -3.12271 0.01200 -0.00550 -3.13325 3.12297 -0.00478 0.01407 -3.14142 -3.12064 0.00706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000015 0.006052 0.000728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.836920e-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 R59 R60 R61 R62 R63 R64 R65 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 27 12 44 14 47 5 8 14 16 10 18 22 6 11 28 9 12 29 10 11 12 17 10 13 30 13 15 31 32 33 34 35 36 37 15 38 19 39 20 40 41 18 21 23 24 42 43 25 45 46 26 48 49 50 51 27 52 53 54 55 56 57 58 27 59 60 1.464 0.9916 1.433 0.9896 1.5518 1.5623 1.5854 1.5499 1.4928 1.4426 1.4755 1.5738 1.532 1.1014 1.5555 1.5808 1.1039 1.5692 1.5593 1.5521 1.5197 1.5543 1.5562 1.1025 1.5499 1.5554 1.1024 1.119 1.1064 1.0987 1.102 1.106 1.102 1.5584 1.102 1.5517 1.1121 1.5383 1.1039 1.1039 1.4267 1.4037 1.4073 1.5434 1.1078 1.108 1.5479 1.1056 1.1063 1.4194 1.0942 1.1018 1.1122 1.1038 1.4179 1.0943 1.1034 1.1049 1.1058 1.1029 1.1049 1.105 1.4144 1.0944 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 12 14 5 5 5 8 8 14 10 10 18 3 3 3 6 6 11 5 5 5 9 9 12 10 10 10 11 11 12 3 3 3 10 10 13 6 6 6 13 13 15 4 4 4 7 7 8 5 5 5 7 7 33 1 1 1 6 6 7 8 8 8 9 9 36 2 2 2 3 3 15 9 9 9 14 14 19 3 3 3 20 20 40 7 7 18 4 4 17 15 15 15 24 24 42 16 16 16 25 25 45 17 17 26 4 4 4 49 49 50 18 18 27 19 19 19 53 53 54 20 20 20 56 56 57 21 21 27 23 23 26 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 25 25 25 25 25 25 26 26 26 27 27 27 44 47 8 14 16 14 16 16 18 22 22 6 11 28 11 28 28 9 12 29 12 29 29 11 12 17 12 17 17 10 13 30 13 30 30 13 15 31 15 31 31 7 8 32 8 32 32 7 33 34 33 34 34 6 7 35 7 35 35 9 36 37 36 37 37 3 15 38 15 38 38 14 19 39 19 39 39 20 40 41 40 41 41 18 21 21 17 23 23 24 42 43 42 43 43 25 45 46 45 46 46 26 48 48 49 50 51 50 51 51 27 52 52 53 54 55 54 55 55 56 57 58 57 58 58 27 59 59 26 60 60 110.613 111.4749 107.9986 106.4098 114.314 110.6273 108.836 108.6375 104.0612 117.4849 118.2859 107.6205 109.6751 106.3695 104.7573 113.9093 114.338 109.4128 105.3339 109.6064 114.9398 109.3432 108.0636 107.9347 110.5846 99.7938 101.3875 111.3521 125.1569 112.4647 107.4217 105.4912 109.5141 110.6624 111.2059 109.6967 110.0242 110.0531 106.5072 110.2402 110.2591 102.2656 118.8439 107.8295 115.5292 107.1808 104.6014 101.2769 109.8646 115.4116 110.8583 112.6932 106.7423 112.0152 113.9593 102.7414 103.0316 112.4932 112.9618 108.9458 111.2864 109.3372 110.0766 111.4854 105.6956 107.7562 115.8705 106.7325 110.39 103.3612 111.8953 107.7604 116.1902 106.8469 112.0 106.996 106.5571 116.0563 105.7803 104.5671 111.2071 110.0895 108.7146 106.9494 132.037 120.6823 110.6502 128.2586 121.0911 113.2062 110.4604 108.17 109.5302 109.1079 106.1019 109.184 111.157 111.3147 108.9958 108.6156 107.5062 118.6213 120.6603 120.6857 109.44 112.6219 110.5603 108.3511 106.9373 108.7456 117.8792 122.0359 120.0804 110.4913 112.2071 111.2947 107.2824 107.4623 107.8915 110.4124 111.3778 111.4147 107.6488 107.6985 108.1298 120.3848 119.84 119.774 121.3348 119.1295 119.531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 44 44 44 47 47 47 8 8 8 14 14 14 16 16 16 5 5 5 14 14 14 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 8 8 8 14 14 14 18 18 18 22 22 22 10 10 22 22 10 10 10 18 18 18 3 3 3 11 11 11 28 28 28 3 3 3 6 6 6 28 28 28 5 5 5 12 12 12 29 29 29 5 5 5 9 9 9 29 29 29 11 11 11 12 12 12 17 17 17 10 10 10 12 12 12 17 17 17 10 10 10 11 11 11 17 17 17 10 10 11 11 12 12 3 3 3 13 13 13 30 30 30 3 3 3 10 10 10 30 30 30 6 6 6 15 15 15 31 31 31 6 6 6 13 13 13 31 31 31 2 2 2 3 3 3 38 38 38 9 9 9 14 14 14 39 39 39 3 3 3 40 40 40 41 41 41 7 7 21 21 7 7 18 18 4 4 17 17 15 15 15 42 42 42 43 43 43 16 16 16 45 45 45 46 46 46 17 17 48 48 18 18 52 52 21 21 59 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 26 26 26 12 12 12 14 14 14 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 18 18 18 18 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 6 7 35 3 15 38 6 11 28 6 11 28 6 11 28 10 13 30 10 13 30 10 13 30 2 15 38 2 15 38 2 15 38 20 40 41 20 40 41 20 40 41 7 8 32 7 8 32 17 23 17 23 49 50 51 49 50 51 9 12 29 9 12 29 9 12 29 7 33 34 7 33 34 7 33 34 13 15 31 13 15 31 13 15 31 1 7 35 1 7 35 1 7 35 4 8 32 4 8 32 4 8 32 5 33 34 5 33 34 5 33 34 1 6 35 1 6 35 1 6 35 18 21 18 21 18 21 4 7 32 4 7 32 4 7 32 9 36 37 9 36 37 9 36 37 8 36 37 8 36 37 8 36 37 14 19 39 14 19 39 14 19 39 9 19 39 9 19 39 9 19 39 24 42 43 24 42 43 24 42 43 25 45 46 25 45 46 25 45 46 4 23 4 23 26 48 26 48 27 52 27 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 27 59 27 59 26 60 26 60 23 60 23 60.9227 -55.5541 -178.1127 -109.3935 14.7917 140.1409 47.2181 -66.1979 169.6639 -71.5866 174.9975 50.8593 168.5037 55.0878 -69.0505 45.2073 -75.3634 165.9267 161.291 40.7203 -77.9896 -79.421 160.0084 41.2985 178.9292 51.4975 -68.3169 61.862 -65.5697 174.6159 -57.5457 175.0225 55.2081 48.1047 -75.7172 169.5786 168.9272 45.1053 -69.5989 -70.5505 165.6275 50.9233 -36.7608 -165.314 76.036 -169.6795 61.7673 -56.8826 20.3682 -159.7532 152.8274 -27.2941 -177.5057 61.9121 -59.9676 56.2694 -64.3128 173.8075 20.6586 -103.4123 140.5487 137.3365 13.2656 -102.7734 -97.0045 138.9246 22.8857 76.8601 -165.8766 -45.163 -38.394 78.8692 -160.4172 -163.7842 -46.5209 74.1927 -69.2735 47.578 169.2706 48.9622 165.8136 -72.4938 170.675 -72.4736 49.219 -105.7175 17.1835 139.1375 133.7786 -103.3204 18.6336 11.3741 134.275 -103.7709 -77.5283 53.0845 169.1938 172.3975 -56.9897 59.1196 38.8453 169.4581 -74.4326 -66.7549 176.7087 57.1396 49.4865 -67.0498 173.3811 -175.3268 68.1368 -51.4323 -164.8362 73.5701 -48.0673 80.8847 -40.7089 -162.3463 -45.7086 -167.3022 71.0604 -27.344 159.4334 86.4217 -86.8009 -151.2596 35.5177 80.5874 -41.5408 -159.1017 -160.0541 77.8177 -39.7432 -37.1117 -159.2399 83.1991 26.1648 -95.3858 148.2282 -96.2537 142.1956 25.8096 141.1267 19.5761 -96.8099 41.478 163.762 -79.276 -77.562 44.7219 161.684 162.8215 -74.8945 42.0675 -67.5462 59.0305 177.7651 51.2798 177.8566 -63.4089 170.884 -62.5393 56.1952 -107.7015 123.3039 6.8883 15.1076 -113.887 129.6974 129.6325 0.6378 -115.7778 60.3805 -62.8618 -178.584 -175.1925 61.5651 -54.1571 -58.5121 178.2456 62.5234 -179.9125 -59.6344 60.183 -58.9534 61.3247 -178.8579 61.6021 -178.1198 -58.3024 5.5221 -174.3666 179.6726 -0.2161 173.1406 -8.9249 0.683 178.6175 -179.844 0.9268 0.0233 -179.2059 175.4023 -64.9198 56.0955 -60.8439 58.834 179.8493 54.8983 174.5761 -64.4086 -179.7623 -60.2196 60.6087 58.6417 178.1844 -60.9874 -58.2081 61.3346 -177.8372 -0.9716 178.6335 -178.9055 0.6995 -0.3178 -179.5243 178.9271 -0.2794 0.8043 -179.9923 -178.801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 5.6235 2.8123 -1.1127 6.3852 -130.3300 -146.9766 -138.0645 -9.5786 4.2640 -2.6218 8.1270 -8.5196 0.3926 -9.5786 4.2640 -2.6218 -74.6415 32.2396 -14.1066 4.1744 -28.5717 7.7404 10.1365 9.5847 -3.4112 22.2782 -6627.0973 -2863.9909 -1537.6570 -180.0074 -47.5183 6.4123 24.4166 -24.9991 -42.7338 -1651.6387 -1443.3147 -658.1643 -72.3904 41.5738 38.2319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:25,24,22,20,19,26,27,21,23,16,13,11,15,9,17,18,8,5,6,10,12,14,7,4,3,1,2/CRV:6.3,7.3,8.3,9.3,15.3,16.3,25.4/rA:60OON4NCCCCCCCCCCCCC3C3CCC3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;;s3;s6;s4s7s8;s5s7;s1s6s7;s8s9;s2s3;s9s14;s3;s7;s4s17;s15;s16;s17;s4;s18;s19;s20;s21;s23s26;s5;s6;s8;s9;s10;s11;s11;s12;s13;s13;s14;s15;s16;s16;s19;s19;s1;s20;s20;s2;s21;s22;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3137030 0.1577404 0.1291419 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= 318 320 320 321 321 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 26106 NPrTT= 130971 LenC2= 23374 LenP2D= 72800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.10D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 315 317 319 320 320 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1153.82944460766 -1153.90583004425 -0.076385436590 -1154.28118515269 -0.375355108443 -1154.33403271247 -0.052847559777 -1154.34866785687 -0.014635144403 -1154.35022387859 -0.001556021723 -1154.35035809853 -0.000134219935 -1154.35037563128 -0.000017532759 -1154.35015871661 0.000216914670 -1154.35016006276 -0.000001346146 -1154.35016008375 -0.000000020994 -1154.35016058367 -0.000000499917 -1154.35016059618 -0.000000012506 -1154.35016059786 -0.000000001679 -1154.35016059816 -0.000000000304 -1154.35016059812 0.000000000037 -1154.35016060 16 1.149715741596e+03 -8.347391845768e+03 3.199333991573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622212306. IVT= 362062 IEndB= 362062 NGot= 4160749568 MDV= 2557673471 LenX= 2557673471 LenY= 2557560134 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.21244121e+00 1.10643307e+00 -4.37783740e-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 55 56 57 58 59 60 8 8 7 7 6 6 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 1 1 1 -0.012639174 -0.014299919 -0.002007866 -0.004641239 0.017109491 0.021997140 0.003960500 0.012969071 -0.002226731 0.006885627 0.002417617 0.024835271 0.015224338 0.000683412 0.014046020 0.028293485 0.027146585 0.048118524 -0.011043031 0.001555317 -0.008949734 0.000166852 -0.021721326 -0.001356177 -0.037483870 -0.004015770 -0.030749510 0.013607678 0.006431925 0.001061519 0.007051901 0.002392670 0.006460595 0.006226209 0.011165028 -0.064225067 -0.006206035 -0.013623257 0.006109748 0.015157926 -0.029813379 -0.017336123 -0.011150365 -0.013116392 0.007962343 0.012274942 0.000256053 0.003759997 0.003427384 -0.005005436 -0.009817849 -0.005672471 0.000726870 0.003502688 0.006283037 0.004801362 0.000344540 -0.002086386 0.015013064 0.010173838 0.003908471 -0.005351163 0.006906932 0.002993960 -0.000906013 -0.004911325 -0.007162599 0.012545001 -0.008221035 0.004089136 -0.008526217 0.003572575 -0.009788152 0.006386473 0.003745495 -0.015357437 -0.003039472 0.005734397 -0.007340897 -0.001196430 0.003333886 0.008617437 0.003676415 -0.000777136 0.004815644 -0.003940692 0.005002010 -0.006293369 0.007946570 0.001455984 0.002593104 -0.003851850 -0.000956319 0.006626161 -0.010644414 -0.007649834 -0.002458266 -0.005258711 0.001207468 0.001614550 0.007005443 -0.002440422 -0.007142316 -0.006703594 -0.000391883 0.006425623 0.002516230 -0.002851132 -0.004924171 -0.000352132 -0.002413946 -0.004929267 0.009534701 0.004526724 -0.000029419 0.002278092 -0.003822501 -0.005810303 -0.003518901 0.001617209 0.003803242 0.002164729 -0.004062439 -0.006341034 -0.000061498 0.006916834 0.004278037 0.005820339 0.002634630 0.009360480 0.001751433 0.015364637 -0.001508680 -0.007279853 0.002836937 0.006315162 -0.005550238 -0.005434592 -0.003632530 0.001734408 -0.021941724 0.003423032 -0.006093566 0.002469550 -0.003416251 0.002486260 0.002400089 -0.006028853 -0.002536772 -0.010064533 0.006384096 0.002788988 -0.001675393 -0.001747361 0.005243086 -0.004311379 0.003813636 -0.004047478 0.002679624 -0.003916738 -0.005813084 -0.002630647 0.003690707 0.000139928 -0.005562288 0.002125162 0.001792321 0.004285555 0.001206141 0.005814891 -0.002814382 -0.006571902 0.003393658 0.002845998 -0.004053194 -0.003125051 0.002210948 -0.005268351 0.001705179 -0.000517737 0.064225067 0.010683581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1154.42365620834 -1154.42367566214 -0.000019453798 -1154.42367561974 0.000000042397 -1154.42367590667 -0.000000286928 -1154.42367592583 -0.000000019166 -1154.42367593204 -0.000000006203 -1154.42367593229 -0.000000000255 -1154.42367593236 -0.000000000068 -1154.42367593 8 1.148503848001e+03 -8.314013326067e+03 3.183766883979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622212306. IVT= 362062 IEndB= 362062 NGot= 4160749568 MDV= 2557673471 LenX= 2557673471 LenY= 2557560134 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -18.923079 -18.874247 -14.244060 -14.130046 -10.141945 -10.097257 -10.092035 -10.075925 -10.072382 -10.067414 -10.054345 -10.049185 -10.046121 -10.045340 -10.043624 -10.034989 -10.032382 -10.030084 -10.026404 -10.022058 -10.006568 -9.995109 -9.994756 -9.994495 -9.993469 -9.992363 -9.985867 -1.110285 -1.050376 -1.041993 -0.990333 -0.912126 -0.891397 -0.869781 -0.858128 -0.837439 -0.827614 -0.797660 -0.775083 -0.772546 -0.763727 -0.756027 -0.744410 -0.724237 -0.711061 -0.701099 -0.691374 -0.661328 -0.658179 -0.647469 -0.637639 -0.628117 -0.615226 -0.607092 -0.601074 -0.589213 -0.577733 -0.569394 -0.554794 -0.551870 -0.537895 -0.531643 -0.530271 -0.526068 -0.524378 -0.519063 -0.511841 -0.506261 -0.498889 -0.495949 -0.484995 -0.483260 -0.481232 -0.475276 -0.470070 -0.466322 -0.460956 -0.460248 -0.452806 -0.445748 -0.443845 -0.440282 -0.436028 -0.433987 -0.428654 -0.425046 -0.419954 -0.413433 -0.410862 -0.407595 -0.405176 -0.404076 -0.399956 -0.391049 -0.387887 -0.384149 -0.348138 -0.334377 -0.312834 -0.274044 -0.130141 -0.121524 -0.110029 -0.100034 -0.088159 -0.080457 -0.075491 -0.066118 -0.062410 -0.052683 -0.048409 -0.044896 -0.034660 -0.031660 -0.026717 -0.021441 -0.018534 -0.008038 -0.003893 -0.002691 0.003434 0.005871 0.009428 0.012733 0.017776 0.021365 0.024962 0.028738 0.032475 0.035216 0.037769 0.040081 0.047034 0.049982 0.053047 0.054648 0.059327 0.061886 0.065175 0.067956 0.072155 0.077218 0.078449 0.081639 0.083594 0.084972 0.091477 0.095118 0.097672 0.099859 0.105479 0.107610 0.111320 0.113334 0.120733 0.125354 0.128761 0.132750 0.141119 0.142288 0.154112 0.159924 0.162302 0.165255 0.172708 0.175486 0.177223 0.181592 0.185223 0.188469 0.199415 0.200457 0.203961 0.207265 0.211036 0.215852 0.221771 0.225432 0.233539 0.235888 0.239664 0.249773 0.255510 0.265629 0.266565 0.271274 0.274697 0.278908 0.283349 0.286617 0.288808 0.292581 0.300064 0.301586 0.311081 0.312972 0.316220 0.328975 0.333103 0.336879 0.341928 0.350621 0.354559 0.360413 0.363912 0.369619 0.371996 0.382802 0.384658 0.394438 0.399146 0.406528 0.412746 0.430421 0.432139 0.434516 0.448345 0.459281 0.463139 0.472062 0.476031 0.491219 0.509592 0.515115 0.524207 0.527442 0.536665 0.542367 0.551000 0.558828 0.564972 0.583366 0.598485 0.610284 0.629182 0.651537 0.678679 0.690168 0.692739 0.711555 0.718668 0.739348 0.744198 0.751603 0.760179 0.765704 0.786228 0.792680 0.797765 0.812359 0.822218 0.838852 0.846751 0.858270 0.862544 0.869129 0.876093 0.881984 0.895003 0.906589 0.913087 0.920440 0.930172 0.934515 0.948347 0.954136 0.960701 0.970484 0.976775 0.977885 0.987296 0.993637 0.996300 1.004202 1.014853 1.024500 1.036043 1.042456 1.053883 1.056626 1.072957 1.076214 1.087599 1.098183 1.107088 1.112556 1.122767 1.137848 1.152518 1.166571 1.180219 1.190571 1.195703 1.198392 1.237565 1.249466 1.276614 1.291526 1.316911 1.331270 1.372765 1.399616 1.419296 1.438986 1.466494 1.572280 1.655688 1.701277 1.731411 22.249281 22.332875 22.411201 22.422225 22.449609 22.452505 22.472662 22.478751 22.491610 22.503056 22.504110 22.521041 22.539223 22.543945 22.552719 22.568648 22.576052 22.583514 22.598903 22.605124 22.611788 22.662855 22.709417 31.391137 31.493599 41.408600 41.457524 29.116521 29.117118 22.048204 22.047084 15.959048 15.957301 15.957095 15.958527 15.956755 15.956060 15.956640 15.957112 15.955194 15.955910 15.955469 15.953276 15.954194 15.957077 15.957602 15.957610 15.951955 15.957181 15.954381 15.954331 15.957085 15.956006 15.955773 2.357542 2.146364 2.200707 1.713920 1.472479 1.455995 1.444443 1.524801 1.432978 1.499663 1.476614 1.515519 1.613928 1.613372 1.484927 1.528376 1.460538 1.525051 1.415595 1.603811 1.375904 1.415223 1.335449 1.293620 1.513075 1.566151 1.257371 1.326977 1.309893 1.235704 1.211347 1.297090 1.206300 1.322157 1.272058 1.188518 1.290662 1.326308 1.234259 1.156885 1.344082 1.311585 1.352194 1.179110 1.246100 1.237960 1.268602 1.448627 1.298790 1.220208 1.286504 1.343362 1.315876 1.331246 1.347221 1.331632 1.340308 1.388090 1.320486 1.225607 1.126693 1.382795 1.248522 1.449054 1.545308 1.529878 2.008723 1.656010 1.925121 1.309112 2.242884 1.230904 1.517246 1.430258 1.540554 1.625679 1.782708 1.631159 1.553632 1.755213 1.593668 1.742615 1.381147 1.503586 1.524006 1.313486 1.390785 1.239693 1.634868 1.513415 1.310792 1.428496 1.546627 1.422008 1.208861 1.523908 1.359950 1.401795 1.459822 1.276892 1.486085 1.498490 1.579136 1.348987 1.404229 1.471650 1.357013 1.344495 1.253611 1.539242 1.480110 1.300698 1.309952 1.204186 1.192897 1.373506 1.416532 1.592592 1.518002 1.386167 1.773830 1.465375 1.571041 1.747092 1.518454 1.698891 1.631241 1.683199 1.682865 1.581619 1.752706 1.611746 1.712089 1.636826 1.524766 1.408464 1.418000 1.578189 1.466995 1.443618 1.645822 1.619493 1.616663 1.568392 1.867675 1.654699 1.529185 1.801706 1.876131 1.656511 1.739244 1.559278 2.084410 1.814682 1.727325 1.961803 1.899121 1.803387 2.031772 1.893829 2.067951 1.747706 2.057060 1.834651 1.825555 2.099139 1.751864 1.893601 1.872285 2.084268 2.070696 2.083191 2.228338 2.390816 1.964943 1.944100 2.200333 2.108894 1.917303 1.799037 2.227391 2.032679 1.791041 1.967528 2.173000 2.056746 2.030536 1.920151 1.978341 1.990187 2.073818 1.997664 2.109378 2.169571 1.974544 2.110738 1.983838 2.303858 2.259245 2.413893 2.419001 2.026420 1.995052 2.150395 1.949560 2.424652 2.387663 2.523231 2.329367 2.365931 2.327047 2.439303 2.477370 2.921802 2.725716 2.694701 2.684799 2.803790 2.793011 2.814383 2.871921 2.968678 2.784339 2.814512 2.826878 2.885166 2.932859 2.901660 2.821677 2.906833 2.835770 2.924598 2.963532 2.823182 2.978160 2.915636 2.800582 2.903669 2.939404 2.770694 2.754889 2.723081 2.856811 2.683194 2.818827 2.871912 2.758704 2.788773 2.860276 2.922165 2.807891 2.893877 2.790322 2.769705 2.783875 2.849653 2.834143 2.761907 2.902210 2.773019 2.922492 2.882016 2.857691 2.824596 2.869144 2.813640 2.904290 2.927451 2.822200 3.145117 2.923420 3.241424 2.968361 3.196323 3.358340 3.408038 3.369030 3.739721 4.114746 4.750301 4.755772 4.738863 57.409480 57.408773 57.412823 57.413005 57.407517 57.402079 57.415400 57.408898 57.407084 57.397559 57.404952 57.402268 57.381063 57.384136 57.398367 57.391453 57.380205 57.391322 57.400886 57.407292 57.400477 57.399482 57.385011 80.068273 80.069917 105.844828 105.843869 1.148503848001D+03 PT14383.300S Thu May 4 17:08:44 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13228 0.85945 0.94533 0.90781 1.22101 1.23515 1.01056 0.41710 0.44051 0.22156 1.13231 0.85938 0.94759 0.91362 1.18249 1.23093 1.04415 0.41847 0.41929 0.22848 1.15951 0.83064 0.82478 0.83467 0.98080 0.99457 0.99880 0.18229 0.17202 0.15363 1.15914 0.83099 0.80862 0.77693 0.95446 1.05765 1.07401 0.15924 0.16998 0.21539 1.17442 0.81380 0.72511 0.60416 0.92950 0.77340 0.85970 0.12654 0.03523 0.19811 1.17441 0.81382 0.71788 0.65208 0.87729 0.84451 0.86243 0.04122 0.07253 0.10641 1.17431 0.81364 0.72195 0.55210 0.91227 0.86045 0.83367 -0.08039 -0.03644 -0.13869 1.17444 0.81381 0.73155 0.60844 0.86324 0.94472 0.74858 0.08047 0.14040 0.00166 1.17433 0.81395 0.71817 0.61795 0.84561 0.90801 0.85501 0.05873 0.16189 0.07054 1.17441 0.81386 0.72371 0.66568 0.80342 0.83712 0.92897 0.08219 0.02394 0.15418 1.17415 0.81398 0.71408 0.72292 0.84778 0.95378 0.91687 0.07905 0.38305 0.13195 1.17438 0.81391 0.73158 0.62975 0.85896 0.88659 0.81506 0.08564 0.14757 0.17402 1.17424 0.81406 0.71694 0.68988 0.90784 0.87221 0.89722 0.20855 0.18468 0.14780 1.17450 0.81374 0.74592 0.59648 0.71788 0.87089 0.92071 0.07284 0.07279 0.16373 1.17428 0.81390 0.72282 0.59390 0.88762 0.84726 0.91080 0.06084 -0.03281 0.11632 1.17434 0.81395 0.73883 0.63810 0.97192 0.74671 0.91514 0.19130 0.04340 0.12165 1.17422 0.81372 0.74578 0.39349 0.89544 0.88969 0.86963 -0.08859 -0.00965 0.09147 1.17431 0.81374 0.76135 0.30916 0.90249 0.86755 0.84082 -0.12052 0.06962 0.12039 1.17422 0.81417 0.72366 0.62968 0.91295 0.89434 0.88511 0.17860 0.11442 0.14944 1.17417 0.81422 0.72221 0.61347 0.92245 0.91483 0.87132 0.16462 0.12082 0.09372 1.17432 0.81395 0.75091 0.56221 0.92672 0.88915 0.83028 0.05874 0.20594 0.22183 1.17418 0.81434 0.73440 0.71139 0.95816 0.90896 0.85277 0.20345 0.17498 0.14282 1.17426 0.81403 0.74517 0.54280 0.91283 0.89696 0.85493 0.04633 0.20657 0.20051 1.17418 0.81433 0.72438 0.68635 0.92439 0.88196 0.93007 0.19951 0.13750 0.21958 1.17417 0.81433 0.72202 0.70105 0.93477 0.87247 0.92756 0.21315 0.12808 0.20212 1.17435 0.81410 0.75210 0.52759 0.92741 0.87393 0.83074 0.05525 0.10766 0.18609 1.17439 0.81407 0.75643 0.53877 0.94594 0.86351 0.80748 0.13345 0.07421 0.12582 0.52214 0.16930 0.51821 0.25081 0.52071 0.22100 0.51879 0.19495 0.51655 0.22868 0.51235 0.20900 0.51762 0.17483 0.51872 0.17631 0.51985 0.23906 0.51424 0.20506 0.52059 0.17700 0.51216 0.19561 0.51341 0.18834 0.51367 0.22577 0.52311 0.25832 0.51664 0.24591 0.49682 0.14706 0.52021 0.23596 0.52163 0.22116 0.49568 0.13912 0.51748 0.20472 0.51277 0.23012 0.51427 0.24330 0.51928 0.26717 0.51949 0.23525 0.51206 0.24138 0.51696 0.26150 0.51326 0.25922 0.51179 0.24137 0.51278 0.26274 0.51407 0.26441 0.51790 0.23595 0.51791 0.23648 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 55 56 57 58 59 60 O O N N C C 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 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-0.66133 -0.65818 -0.64747 -0.63764 -0.62812 -0.61523 -0.60709 -0.60107 -0.58921 -0.57773 -0.56939 -0.55479 -0.55187 -0.53789 -0.53164 -0.53027 -0.52607 -0.52438 -0.51906 -0.51184 -0.50626 -0.49889 -0.49595 -0.48499 -0.48326 -0.48123 -0.47528 -0.47007 -0.46632 -0.46096 -0.46025 -0.45281 -0.44575 -0.44384 -0.44028 -0.43603 -0.43399 -0.42865 -0.42505 -0.41995 -0.41343 -0.41086 -0.40760 -0.40518 -0.40408 -0.39996 -0.39105 -0.38789 -0.38415 -0.34814 -0.33438 -0.31283 -0.27404 -0.13014 -0.12152 -0.11003 -0.10003 -0.08816 -0.08046 -0.07549 -0.06612 -0.06241 -0.05268 -0.04841 -0.04490 -0.03466 -0.03166 -0.02672 -0.02144 -0.01853 -0.00804 -0.00389 -0.00269 0.00343 0.00587 0.00943 0.01273 0.01778 0.02136 0.02496 0.02874 0.03247 0.03522 0.03777 0.04008 0.04703 0.04998 0.05305 0.05465 0.05933 0.06189 0.06517 0.06796 0.07216 0.07722 0.07845 0.08164 0.08359 0.08497 0.09148 0.09512 0.09767 0.09986 0.10548 0.10761 0.11132 0.11333 0.12073 0.12535 0.12876 0.13275 0.14112 0.14229 0.15411 0.15992 0.16230 0.16525 0.17271 0.17549 0.17722 0.18159 0.18522 0.18847 0.19941 0.20046 0.20396 0.20727 0.21104 0.21585 0.22177 0.22543 0.23354 0.23589 0.23966 0.24977 0.25551 0.26563 0.26657 0.27127 0.27470 0.27891 0.28335 0.28662 0.28881 0.29258 0.30006 0.30159 0.31108 0.31297 0.31622 0.32898 0.33310 0.33688 0.34193 0.35062 0.35456 0.36041 0.36391 0.36962 0.37200 0.38280 0.38466 0.39444 0.39915 0.40653 0.41275 0.43042 0.43214 0.43452 0.44834 0.45928 0.46314 0.47206 0.47603 0.49122 0.50959 0.51512 0.52421 0.52744 0.53666 0.54237 0.55100 0.55883 0.56497 0.58337 0.59848 0.61028 0.62918 0.65154 0.67868 0.69017 0.69274 0.71155 0.71867 0.73935 0.74420 0.75160 0.76018 0.76570 0.78623 0.79268 0.79776 0.81236 0.82222 0.83885 0.84675 0.85827 0.86254 0.86913 0.87609 0.88198 0.89500 0.90659 0.91309 0.92044 0.93017 0.93451 0.94835 0.95414 0.96070 0.97048 0.97678 0.97788 0.98730 0.99364 0.99630 1.00420 1.01485 1.02450 1.03604 1.04246 1.05388 1.05663 1.07296 1.07621 1.08760 1.09818 1.10709 1.11256 1.12277 1.13785 1.15252 1.16657 1.18022 1.19057 1.19570 1.19839 1.23756 1.24947 1.27661 1.29153 1.31691 1.33127 1.37277 1.39962 1.41930 1.43899 1.46649 1.57228 1.65569 1.70128 1.73141 22.24928 22.33288 22.41120 22.42223 22.44961 22.45251 22.47266 22.47875 22.49161 22.50306 22.50411 22.52104 22.53922 22.54394 22.55272 22.56865 22.57605 22.58351 22.59890 22.60512 22.61179 22.66286 22.70942 31.39114 31.49360 41.40860 41.45752 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13236 0.85937 0.94745 0.92358 1.32664 1.12058 0.98775 0.51346 0.40069 0.19991 1.13230 0.85944 0.94363 0.91396 1.29575 1.14426 1.01576 0.49166 0.38856 0.22333 1.15956 0.83060 0.82629 0.84871 0.98094 0.98818 0.98766 0.18156 0.19264 0.16786 1.15930 0.83085 0.81592 0.82139 0.94868 1.00113 1.08658 0.17767 0.12941 0.25126 1.17442 0.81385 0.72997 0.61021 0.92770 0.79394 0.84460 0.13097 -0.00498 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0.51601 0.26767 0.51227 0.25540 0.48872 0.17296 0.51524 0.25679 0.51474 0.26192 0.47842 0.15243 0.51300 0.21675 0.51079 0.23700 0.50754 0.25707 0.51446 0.26678 0.51427 0.24397 0.50813 0.24602 0.51148 0.26663 0.50891 0.26879 0.50801 0.24627 0.50877 0.26658 0.50887 0.26967 0.51365 0.24397 0.51393 0.24481 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 55 56 57 58 59 60 O O N N C C 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 H H H -0.411783 -0.408657 -0.163996 -0.222184 -0.172699 -0.208205 0.261134 -0.063566 -0.176112 -0.242556 -0.646391 -0.281824 -0.608448 -0.090737 -0.126564 -0.329263 0.255150 0.286613 -0.452531 -0.393509 -0.447287 -0.661650 -0.403424 -0.686600 -0.672198 -0.243746 -0.221242 0.311469 0.293489 0.275484 0.286222 0.257555 0.246532 0.299059 0.275086 0.231721 0.275986 0.280220 0.238652 0.296162 0.273310 0.216311 0.232332 0.338325 0.227978 0.223335 0.369159 0.270251 0.252212 0.235395 0.218755 0.241763 0.245849 0.221891 0.222301 0.245718 0.224649 0.221462 0.242383 0.241259 1.00000 2.45569404e+00 9.91674179e-01 -3.19247833e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2418 2.5206 -0.8114 6.7802 -118.5143 -148.7930 -139.1006 -9.1814 -2.8107 -3.0469 16.9550 -13.3237 -3.6313 -9.1814 -2.8107 -3.0469 -37.1379 48.8244 -19.1037 -8.6176 -24.8973 -9.3706 17.8739 1.0907 12.9486 25.1586 -6356.7108 -3238.0935 -1325.6391 -75.6311 -90.6572 47.3880 -25.2329 17.4800 -78.7609 -1665.4149 -1406.3047 -666.7115 -106.7547 46.3172 72.4448 0 -1154.4236759 7.624E-9 4.1E-5 12.6056354,-9.9058524,-2.699783,-6.8261341,-2.0897085,-2.2652752 C01 [X(C23H33N2O2)] 2.1719014 0.9368359 -0.3479804 @ 0.000025252 0.000085364 -0.000038086 -0.000037461 -0.000092792 0.000075937 -0.000242746 -0.000073866 0.000047992 0.000005536 0.000032249 0.000057566 0.000004265 0.000147873 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-0.000004942 -0.000004779 0.000001290 -0.000012170 -0.000003718 -0.000000251 -0.000011715 336.25829999999974 AuxInfo=1/0/N:25,24,22,20,19,26,27,21,23,16,13,11,15,9,17,18,8,5,6,10,12,14,7,4,3,1,2/CRV:6.3,7.3,8.3,9.3,15.3,16.3,25.4/rA:60OON4NCCCCCCCCCCCCC3C3CCC3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;;s3;s6;s4s7s8;s5s7;s1s6s7;s8s9;s2s3;s9s14;s3;s7;s4s17;s15;s16;s17;s4;s18;s19;s20;s21;s23s26;s5;s6;s8;s9;s10;s11;s11;s12;s13;s13;s14;s15;s16;s16;s19;s19;s1;s20;s20;s2;s21;s22;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000037042 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C23H33N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.25829999999974 1 1 AuxInfo=1/0/N:25,24,22,20,19,26,27,21,23,16,13,11,15,9,17,18,8,5,6,10,12,14,7,4,3,1,2/CRV:6.3,7.3,8.3,9.3,15.3,16.3,25.4/rA:60OON4NCCCCCCCCCCCCC3C3CCC3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;;s3;s6;s4s7s8;s5s7;s1s6s7;s8s9;s2s3;s9s14;s3;s7;s4s17;s15;s16;s17;s4;s18;s19;s20;s21;s23s26;s5;s6;s8;s9;s10;s11;s11;s12;s13;s13;s14;s15;s16;s16;s19;s19;s1;s20;s20;s2;s21;s22;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19506.inp" -scrdir="/scratch/" chk=000037042-Freq.chk nprocshared=8 mem=31GB #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 000037042 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 16 16 14 14 12 12 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 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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| 0.000743 0.000134 0.082139 0.016232 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.035044e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2827.3188693031 336 780 336 100 100 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 60 60 60 1.00e+00 60 T C23H33N2O2(1+) 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 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:25,24,22,20,19,26,27,21,23,16,13,11,15,9,17,18,8,5,6,10,12,14,7,4,3,1,2/CRV:6.3,7.3,8.3,9.3,15.3,16.3,25.4/rA:60OON4NCCCCCCCCCCCCC3C3CCC3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;;s3;s6;s4s7s8;s5s7;s1s6s7;s8s9;s2s3;s9s14;s3;s7;s4s17;s15;s16;s17;s4;s18;s19;s20;s21;s23s26;s5;s6;s8;s9;s10;s11;s11;s12;s13;s13;s14;s15;s16;s16;s19;s19;s1;s20;s20;s2;s21;s22;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3137030 0.1577404 0.1291419 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= 26106 NPrTT= 130971 LenC2= 23374 LenP2D= 72800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.10D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 315 317 317 319 320 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1153.94448644110 -1154.02011042875 -0.075623987651 -1154.36382182163 -0.343711392877 -1154.40480295343 -0.040981131804 -1154.42152361314 -0.016720659706 -1154.42328440103 -0.001760787890 -1154.42341752429 -0.000133123258 -1154.42343324051 -0.000015716225 -1154.42380722978 -0.000373989266 -1154.42380984881 -0.000002619035 -1154.42380960493 0.000000243883 -1154.42381036504 -0.000000760109 -1154.42381038724 -0.000000022206 -1154.42381038912 -0.000000001874 -1154.42381038957 -0.000000000457 -1154.42381038959 -0.000000000020 -1154.42381038953 0.000000000062 -1154.42381039 17 1.148503170688e+03 -8.314012214422e+03 3.183766364042e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1622212870. IVT= 362626 IEndB= 362626 NGot= 4160749568 MDV= 2557672907 LenX= 2557672907 LenY= 2557559570 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 4160748628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1621867643. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 3.73D+02 6.91D+00. AX will form 180 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 8.09D+01 1.49D+00. 180 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 2.40D-01 4.22D-02. 180 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 4.30D-05 4.33D-04. 90 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 8.26D-09 8.53D-06. 4 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 7.78D-13 4.59D-08. 2 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 8.15D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 816 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.225 0.423 240.832 -10.831 15.866 200.551 477.383 -8.032 435.495 -27.475 54.160 369.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9184S Thu May 4 17:28:07 2017 -18.92309 -18.87426 -14.24408 -14.13006 -10.14195 -10.09727 -10.09204 -10.07594 -10.07239 -10.06741 -10.05435 -10.04920 -10.04613 -10.04534 -10.04363 -10.03500 -10.03239 -10.03009 -10.02639 -10.02206 -10.00658 -9.99509 -9.99476 -9.99450 -9.99347 -9.99237 -9.98587 -1.11029 -1.05038 -1.04200 -0.99034 -0.91213 -0.89140 -0.86979 -0.85813 -0.83743 -0.82761 -0.79766 -0.77508 -0.77255 -0.76373 -0.75603 -0.74441 -0.72424 -0.71106 -0.70110 -0.69138 -0.66132 -0.65818 -0.64747 -0.63764 -0.62812 -0.61523 -0.60709 -0.60108 -0.58922 -0.57774 -0.56940 -0.55480 -0.55187 -0.53790 -0.53165 -0.53028 -0.52606 -0.52438 -0.51906 -0.51185 -0.50626 -0.49889 -0.49595 -0.48500 -0.48326 -0.48123 -0.47528 -0.47007 -0.46633 -0.46096 -0.46025 -0.45281 -0.44575 -0.44384 -0.44027 -0.43603 -0.43399 -0.42865 -0.42504 -0.41995 -0.41343 -0.41086 -0.40760 -0.40518 -0.40408 -0.39996 -0.39105 -0.38789 -0.38415 -0.34814 -0.33439 -0.31284 -0.27405 -0.13014 -0.12153 -0.11003 -0.10004 -0.08817 -0.08045 -0.07550 -0.06611 -0.06241 -0.05269 -0.04840 -0.04491 -0.03467 -0.03166 -0.02672 -0.02145 -0.01854 -0.00804 -0.00390 -0.00270 0.00343 0.00586 0.00942 0.01272 0.01777 0.02136 0.02495 0.02873 0.03247 0.03521 0.03777 0.04008 0.04703 0.04998 0.05305 0.05464 0.05932 0.06188 0.06517 0.06795 0.07215 0.07722 0.07844 0.08164 0.08359 0.08497 0.09148 0.09511 0.09767 0.09985 0.10548 0.10760 0.11132 0.11333 0.12073 0.12535 0.12875 0.13275 0.14110 0.14229 0.15410 0.15992 0.16229 0.16524 0.17270 0.17548 0.17723 0.18158 0.18521 0.18847 0.19940 0.20046 0.20396 0.20725 0.21103 0.21584 0.22177 0.22543 0.23353 0.23587 0.23966 0.24978 0.25550 0.26563 0.26656 0.27126 0.27469 0.27891 0.28334 0.28661 0.28879 0.29257 0.30005 0.30157 0.31108 0.31295 0.31622 0.32898 0.33309 0.33687 0.34191 0.35063 0.35453 0.36041 0.36391 0.36961 0.37198 0.38279 0.38465 0.39443 0.39913 0.40651 0.41274 0.43041 0.43213 0.43451 0.44832 0.45926 0.46313 0.47208 0.47602 0.49121 0.50959 0.51511 0.52420 0.52741 0.53667 0.54237 0.55096 0.55880 0.56496 0.58334 0.59846 0.61028 0.62919 0.65151 0.67867 0.69013 0.69271 0.71155 0.71866 0.73933 0.74417 0.75159 0.76017 0.76570 0.78621 0.79267 0.79776 0.81237 0.82221 0.83883 0.84674 0.85827 0.86255 0.86912 0.87606 0.88198 0.89499 0.90658 0.91309 0.92043 0.93018 0.93453 0.94835 0.95412 0.96070 0.97049 0.97677 0.97788 0.98729 0.99364 0.99629 1.00420 1.01485 1.02450 1.03604 1.04246 1.05388 1.05661 1.07295 1.07621 1.08758 1.09818 1.10708 1.11255 1.12278 1.13784 1.15251 1.16656 1.18021 1.19057 1.19569 1.19838 1.23756 1.24945 1.27662 1.29151 1.31690 1.33126 1.37275 1.39959 1.41927 1.43897 1.46650 1.57224 1.65570 1.70127 1.73139 22.24927 22.33287 22.41119 22.42223 22.44960 22.45250 22.47265 22.47874 22.49161 22.50305 22.50411 22.52104 22.53923 22.54394 22.55272 22.56864 22.57605 22.58350 22.59890 22.60512 22.61178 22.66285 22.70941 31.39112 31.49359 41.40859 41.45751 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 55 56 57 58 59 60 O O N N C C 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 H H H -0.411689 -0.408677 -0.164367 -0.222153 -0.172688 -0.208072 0.261199 -0.063433 -0.176598 -0.242645 -0.646230 -0.282306 -0.608469 -0.090540 -0.126339 -0.329064 0.255042 0.286686 -0.452561 -0.393338 -0.447164 -0.661771 -0.403507 -0.686548 -0.672235 -0.243726 -0.221243 0.311488 0.293565 0.275530 0.286293 0.257562 0.246540 0.299082 0.275159 0.231692 0.275990 0.280176 0.238546 0.296135 0.273283 0.216337 0.232353 0.338346 0.227958 0.223279 0.369157 0.270237 0.252241 0.235418 0.218787 0.241798 0.245849 0.221918 0.222306 0.245714 0.224623 0.221435 0.242376 0.241261 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.073344 -0.039520 -0.164367 -0.222153 0.138799 0.085493 0.261199 0.212097 0.109696 0.014917 -0.100608 -0.007146 -0.100787 0.189636 0.112207 0.240354 0.255042 0.286686 -0.003870 0.057899 -0.176927 0.044675 -0.161709 0.003524 0.019538 -0.001350 0.020019 1.00000 -2.13109566e+00 1.02415811e+00 3.52649935e-01 3.07225424e+02 4.23449370e-01 2.40832139e+02 -1.08311058e+01 1.58664600e+01 2.00550865e+02 -9.1334 -0.0006 -0.0005 -0.0003 4.2907 12.8136 51.4620 56.8017 70.3104 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.4480 56.6580 70.2958 76.8544 81.3762 106.7837 122.2407 126.9046 135.9339 157.2578 163.6220 172.0072 187.5905 207.6709 221.1271 233.9822 236.7980 256.6485 259.2993 274.8577 284.2042 288.9138 315.9189 318.7573 322.7418 327.3033 352.6008 379.0264 396.1647 411.2943 436.4467 449.2163 466.7995 486.3045 495.4350 526.7070 535.0003 556.4797 564.1713 591.0403 613.4252 623.8683 662.8238 674.5643 701.3744 739.2255 751.4577 757.9388 761.0687 767.3415 768.2470 794.3512 809.7385 829.2157 846.5358 866.1099 869.3596 882.9535 892.5882 905.3408 916.3898 922.7070 934.0421 946.8578 951.7906 951.9511 979.0312 986.6824 991.2384 995.3696 1014.7517 1021.1455 1025.5708 1028.8724 1033.5333 1042.5099 1056.6764 1067.4241 1070.7717 1077.8680 1090.6164 1106.9221 1112.9955 1118.6912 1123.1420 1127.5574 1129.8629 1146.8091 1153.9360 1166.6465 1177.9382 1183.0670 1186.0466 1195.1689 1200.7186 1221.2357 1228.7719 1240.2526 1248.6993 1255.7878 1263.7230 1272.6686 1276.9553 1285.7108 1290.8721 1295.6012 1296.7026 1303.1768 1312.0025 1314.4228 1321.9636 1323.1908 1325.4157 1327.1895 1333.5226 1341.0115 1349.5546 1359.4631 1369.7483 1378.8137 1387.0821 1389.0997 1404.5926 1405.1749 1407.9420 1438.6115 1452.6795 1464.0324 1470.0403 1473.8347 1476.8566 1478.9330 1481.1508 1481.5581 1484.2313 1486.6514 1487.5528 1498.5179 1504.4216 1599.3181 1619.3361 2867.8005 2936.1143 2948.0531 2981.7392 2987.7390 2992.0072 2995.4946 3004.2841 3013.5252 3014.5232 3029.4876 3039.3537 3046.9632 3053.2546 3060.4244 3063.8481 3065.5124 3068.8061 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