Gaussian 09 GINC-KIMIK2026 CBGUSER 000099458 EM64L-G09RevD.01 28-Jun-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 338.25099999999975 0 1 AuxInfo=1/0/N:25,27,19,18,17,12,20,14,22,10,15,11,21,24,26,13,23,6,16,7,5,9,8,4,3,2,1/CRV:5.3,7.3,14.3,15.3,16.3,19.3,24.2,25.1/rA:60OOO1N2CCCCCCCCC3CCC3C3CCC3CCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s6;s7;s5;s5;s8s10;s6;s9;s7;s9;s8;s12s13;s8;s9;s14s16;s13;s15;s1s21s22;s4s16;s24;s1s3;s26;s5;s6;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s22;s23;s25;s25;s25;s2;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19092.inp" -scrdir="/scratch/" chk=000099458.chk nprocshared=4 mem=7GB #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 000099458 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 16 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 15.9949146 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 0 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 21 21 21 22 22 22 23 24 25 25 25 26 27 27 27 23 26 4 57 26 24 6 9 10 28 7 12 29 8 14 30 11 16 18 13 15 19 11 31 32 33 34 17 35 36 17 21 20 37 38 22 39 40 20 24 41 42 43 44 45 46 47 48 23 49 50 23 51 52 53 25 54 55 56 27 58 59 60 1.424 1.3665 1.3968 0.972 1.2236 1.3124 1.5591 1.5805 1.5568 1.1027 1.5289 1.5349 1.0956 1.5458 1.5291 1.107 1.5334 1.5054 1.5461 1.5358 1.5576 1.5477 1.5422 1.0936 1.096 1.0979 1.0964 1.4956 1.0967 1.0971 1.3448 1.5114 1.5062 1.0939 1.094 1.528 1.0987 1.0966 1.3423 1.4523 1.0874 1.0961 1.0933 1.0963 1.0948 1.0947 1.0952 1.0802 1.5263 1.096 1.0977 1.5245 1.097 1.0971 1.0987 1.5223 1.0942 1.0938 1.0927 1.4987 1.0929 1.0928 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 4 2 6 6 6 9 9 10 5 5 5 7 7 12 6 6 6 8 8 14 7 7 7 11 11 16 5 5 5 13 13 15 5 5 5 11 11 31 8 8 8 10 10 33 6 6 6 17 17 35 9 9 17 7 7 7 20 20 37 9 9 9 22 22 39 8 8 20 12 12 13 8 8 8 42 42 43 9 9 9 45 45 46 14 14 16 13 13 13 23 23 49 15 15 15 23 23 51 1 1 1 21 21 22 4 4 16 24 24 24 54 54 55 1 1 3 26 26 26 58 58 59 1 2 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 26 57 24 9 10 28 10 28 28 7 12 29 12 29 29 8 14 30 14 30 30 11 16 18 16 18 18 13 15 19 15 19 19 11 31 32 31 32 32 10 33 34 33 34 34 17 35 36 35 36 36 17 21 21 20 37 38 37 38 38 22 39 40 39 40 40 20 24 24 13 41 41 42 43 44 43 44 44 45 46 47 46 47 47 16 48 48 23 49 50 49 50 50 23 51 52 51 52 52 21 22 53 22 53 53 16 25 25 54 55 56 55 56 56 3 27 27 58 59 60 59 60 60 115.7126 101.578 112.0749 111.3019 113.3139 105.5743 114.3198 106.658 104.8213 108.7574 110.0434 109.8354 111.1361 109.4149 107.6413 112.6005 120.5035 105.3746 104.9136 107.888 104.7834 106.3919 97.9164 114.9889 118.9492 110.792 107.5015 110.7092 108.2797 111.3376 109.1561 107.9862 109.3441 114.5037 110.4733 109.5387 107.9984 107.9167 106.038 111.0445 110.4777 110.9674 109.0385 108.9304 106.2432 113.4451 109.0282 110.6781 108.785 107.8912 106.7841 122.9492 117.1353 119.9145 99.3875 111.396 113.4293 111.3874 111.3765 109.5711 114.3114 109.5286 110.346 107.8139 108.2039 106.3019 111.7341 125.3119 122.8718 124.7516 115.6405 119.6077 110.9261 112.8559 112.3158 106.7311 107.1032 106.5431 111.8343 111.7172 112.3394 107.8787 106.695 106.0298 110.8808 122.6084 126.5061 111.8773 110.1298 109.4486 110.6217 109.7913 104.7262 111.2437 110.6494 109.7457 110.2226 109.5138 105.2931 109.5704 108.441 108.7655 111.227 110.2698 108.5089 120.0447 122.0136 117.9417 110.0539 109.153 112.2377 109.2709 106.8021 109.2656 126.1474 109.7958 124.0568 109.8268 109.7799 109.3656 110.6638 108.5931 108.579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 23 23 57 2 2 9 9 9 10 10 10 28 28 28 6 6 6 10 10 10 28 28 28 6 6 6 9 9 9 28 28 28 5 5 5 12 12 12 29 29 29 5 5 5 7 7 7 29 29 29 6 6 6 14 14 14 30 30 30 6 6 6 8 8 8 30 30 30 7 7 7 16 16 16 18 18 18 7 7 11 11 18 18 7 7 7 11 11 11 16 16 16 5 5 15 15 19 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 15 15 15 5 5 5 31 31 31 32 32 32 6 6 35 35 36 36 9 9 21 21 9 9 9 17 17 17 7 7 37 37 38 38 9 9 9 39 39 39 40 40 40 8 8 24 24 8 8 20 20 13 13 13 49 49 49 50 50 50 15 15 15 51 51 51 52 52 52 4 4 4 16 16 16 1 1 1 3 3 3 1 1 1 1 1 2 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 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 26 26 23 23 23 26 26 4 24 24 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 20 20 20 20 24 24 24 24 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 27 27 27 27 27 27 21 22 53 3 27 24 16 25 7 12 29 7 12 29 7 12 29 13 15 19 13 15 19 13 15 19 11 31 32 11 31 32 11 31 32 8 14 30 8 14 30 8 14 30 17 35 36 17 35 36 17 35 36 11 16 18 11 16 18 11 16 18 20 37 38 20 37 38 20 37 38 10 33 34 10 33 34 10 33 34 20 24 20 24 20 24 42 43 44 42 43 44 42 43 44 17 21 17 21 17 21 22 39 40 22 39 40 22 39 40 45 46 47 45 46 47 45 46 47 8 33 34 8 33 34 8 33 34 13 41 13 41 13 41 12 41 12 41 23 49 50 23 49 50 16 48 16 48 16 48 23 51 52 23 51 52 23 51 52 14 48 14 48 4 25 4 25 1 22 53 1 22 53 1 22 53 1 21 53 1 21 53 1 21 53 54 55 56 54 55 56 58 59 60 58 59 60 -59.6114 178.8142 60.993 -29.9989 149.973 179.9373 179.9838 0.0213 -177.9684 60.0764 -58.2531 -47.4744 -169.4296 72.2409 66.6853 -55.2698 -173.5993 -44.4935 -164.1194 75.6452 -174.4627 65.9114 -54.324 70.1816 -49.4443 -169.6798 44.7551 -77.4293 166.1206 173.7216 51.5372 -64.9128 -69.8559 167.9597 51.5096 60.1553 -175.179 -57.2007 -178.5562 -53.8906 64.0878 -59.8214 64.8443 -177.1774 -43.5388 -164.928 77.9004 -164.0708 74.54 -42.6316 76.1335 -45.2556 -162.4272 -66.4368 170.1755 56.6104 160.7315 37.3439 -76.2212 49.4201 -73.9675 172.4674 -164.1335 78.3659 -45.8208 -35.9275 -153.4282 82.3851 77.5902 -39.9104 -164.0971 59.2122 -61.9039 -179.4759 168.2856 47.1694 -70.4026 -66.4291 172.4547 54.8827 -25.4055 157.8233 -139.1415 44.0873 94.0045 -82.7667 178.944 -61.3434 59.1223 -60.3916 59.321 179.7867 71.108 -169.1794 -48.7137 14.3147 -165.3289 133.4127 -46.2309 -107.8071 72.5493 168.677 47.585 -69.1057 48.08 -73.012 170.2972 -69.8503 169.0577 52.367 -54.2367 66.7995 -174.1863 67.4975 -171.4663 -52.4521 -173.8421 -52.8059 66.2083 -51.0566 70.902 -173.5561 72.4652 -165.5762 -50.0343 -173.3089 -51.3503 64.1917 13.6268 -166.1814 135.1521 -44.6561 -109.3603 70.8315 1.5431 -178.6557 -178.8228 0.9784 50.2118 173.6748 -71.7083 -129.4432 -5.9802 108.6367 20.5689 -160.1657 138.076 -42.6585 -99.2659 79.9996 -55.0152 67.8618 -176.3689 67.0201 -170.103 -54.3337 -178.395 -55.5181 60.2513 3.4176 -175.8126 -179.7193 1.0505 26.4668 -153.5692 -149.9618 30.0023 -173.2244 -53.3408 67.0894 63.5905 -176.5259 -56.0957 -51.5012 68.3825 -171.1874 176.8231 56.2715 -65.1923 53.7012 -66.8503 171.6859 -61.6878 177.7606 56.2968 -45.0473 74.8672 -163.8439 134.9894 -105.0961 16.1929 60.8574 -61.0335 179.9347 -119.17 118.9392 -0.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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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= 21308 LenP2D= 65518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.15D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00022 0.00230 0.00242 0.00384 0.00462 0.00524 0.00564 0.00636 0.00651 0.00741 0.00808 0.01005 0.01178 0.01238 0.01307 0.01604 0.01686 0.01694 0.01892 0.02004 0.02033 0.02356 0.02448 0.02734 0.02823 0.03146 0.03262 0.03703 0.03929 0.04052 0.04324 0.04383 0.04498 0.04602 0.04638 0.04666 0.04778 0.04809 0.04842 0.04901 0.05032 0.05256 0.05290 0.05347 0.05394 0.05418 0.05464 0.05569 0.05611 0.05621 0.05686 0.05802 0.06049 0.06137 0.06226 0.06649 0.06780 0.06959 0.07162 0.07339 0.07641 0.07848 0.07874 0.07882 0.08004 0.08099 0.08477 0.08620 0.08848 0.08865 0.09079 0.09116 0.09538 0.10284 0.10699 0.11366 0.12596 0.12678 0.13313 0.14301 0.14875 0.15344 0.15699 0.15789 0.15887 0.15956 0.15993 0.16000 0.16018 0.16036 0.16044 0.16065 0.16144 0.16192 0.16314 0.16482 0.16566 0.17367 0.17871 0.19117 0.19799 0.20242 0.21960 0.22181 0.22709 0.23483 0.24076 0.25166 0.25365 0.25528 0.26105 0.26617 0.26721 0.27120 0.27363 0.27853 0.27862 0.28051 0.28287 0.28426 0.28813 0.29190 0.29221 0.29548 0.29854 0.30042 0.30881 0.30951 0.31046 0.31842 0.32621 0.32933 0.33426 0.33595 0.33756 0.33841 0.33926 0.33936 0.34001 0.34032 0.34043 0.34057 0.34077 0.34103 0.34115 0.34150 0.34183 0.34192 0.34221 0.34258 0.34279 0.34298 0.34338 0.34362 0.34380 0.34436 0.34512 0.34638 0.34669 0.34784 0.35108 0.35178 0.35931 0.36342 0.37320 0.40496 0.49387 0.51882 0.53009 0.53332 0.54544 0.74702 0.90480 RFO step: Lambda=-1.33449695D-08. 1 2 3 0.00082898 0.00000102 0.00000000 0.00000098 0.00000001 0.00000001 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 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 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 2.83987 2.64207 2.78011 1.87296 2.36791 2.51184 2.95699 2.98097 2.94821 2.10757 2.90364 2.92211 2.09595 2.96026 2.93107 2.10672 2.92661 2.92624 2.95005 2.91535 2.96566 2.94958 2.94008 2.08939 2.09219 2.09609 2.08630 2.85849 2.09586 2.10415 2.57124 2.88525 2.87786 2.08947 2.10203 2.92206 2.09739 2.09006 2.59817 2.78215 2.07940 2.08691 2.08522 2.08879 2.08783 2.08819 2.08553 2.06949 2.91347 2.08636 2.09711 2.89197 2.09120 2.08986 2.09187 2.86666 2.07836 2.09083 2.08481 2.86196 2.08233 2.08874 2.07855 2.04332 1.77550 1.93869 1.95612 1.97427 1.83480 1.97208 1.85093 1.86292 1.88991 1.91428 1.91155 1.93954 1.91766 1.89088 1.98625 2.11866 1.85089 1.82157 1.83139 1.83036 1.85761 1.74328 1.98127 2.08204 1.93274 1.86282 1.92195 1.89142 1.94812 1.88662 1.90087 1.91388 2.00732 1.91505 1.90505 1.89147 1.88800 1.85037 1.92440 1.90217 1.93517 1.91685 1.91666 1.86771 1.97012 1.92004 1.90815 1.91198 1.90854 1.84048 2.14743 2.03760 2.09812 1.75609 1.98014 1.95933 1.97272 1.93387 1.86323 1.99777 1.89076 1.90862 1.89891 1.89885 1.86437 1.91064 2.20152 2.16481 2.17638 2.03671 2.07010 1.90719 1.96313 1.94183 1.88448 1.88407 1.88062 1.93639 1.94453 1.94608 1.89042 1.87081 1.87245 1.95439 2.14425 2.18363 1.94623 1.92085 1.92986 1.91794 1.87226 1.87481 1.91896 1.93344 1.92127 1.90321 1.91840 1.86786 1.91399 1.85982 1.88056 1.94361 1.91751 1.94630 2.02136 2.16756 2.09411 1.93159 1.92637 1.92624 1.88512 1.91119 1.88221 2.15625 1.92668 2.20021 1.93311 1.91168 1.91500 1.87692 1.92807 1.89834 -1.45609 2.72137 0.63054 -0.01982 3.11079 3.10891 3.11533 -0.00728 -3.09439 1.06959 -1.00342 -0.84016 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0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00025 -0.00022 -0.00024 -0.00024 -0.00022 -0.00023 -0.00024 -0.00022 -0.00023 -0.00008 -0.00005 -0.00006 -0.00007 -0.00003 -0.00004 -0.00006 -0.00002 -0.00004 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00005 0.00014 0.00008 0.00018 0.00008 0.00018 -0.00014 -0.00013 -0.00014 -0.00014 -0.00013 -0.00014 -0.00016 -0.00016 -0.00016 -0.00024 -0.00017 -0.00024 -0.00016 -0.00024 -0.00016 0.00014 0.00017 0.00016 0.00014 0.00017 0.00016 0.00012 0.00015 0.00014 0.00015 0.00013 0.00015 0.00017 0.00015 0.00017 0.00012 0.00011 0.00013 0.00004 0.00003 0.00006 0.00004 0.00003 0.00006 0.00005 0.00004 0.00007 0.00017 0.00019 0.00016 0.00019 0.00017 0.00020 0.00009 0.00006 0.00001 -0.00002 0.00006 0.00003 0.00006 0.00014 0.00010 0.00014 0.00001 0.00006 0.00003 0.00007 0.00002 0.00006 -0.00004 -0.00003 -0.00003 -0.00007 -0.00006 -0.00006 -0.00005 -0.00005 -0.00004 -0.00004 -0.00008 -0.00013 -0.00018 -0.00042 -0.00039 -0.00030 -0.00027 0.00004 0.00010 0.00002 0.00004 0.00010 0.00002 0.00006 0.00012 0.00004 -0.00001 -0.00011 -0.00004 -0.00001 -0.00011 -0.00004 -0.00002 -0.00012 -0.00005 0.00214 0.00233 0.00219 0.00211 0.00229 0.00216 -0.00364 -0.00394 -0.00358 -0.00382 -0.00413 -0.00377 2.83976 2.64204 2.78010 1.87296 2.36794 2.51184 2.95698 2.98097 2.94821 2.10758 2.90363 2.92209 2.09595 2.96027 2.93103 2.10673 2.92662 2.92625 2.95005 2.91538 2.96566 2.94957 2.94009 2.08939 2.09219 2.09608 2.08629 2.85848 2.09586 2.10416 2.57123 2.88522 2.87787 2.08948 2.10203 2.92207 2.09738 2.09006 2.59816 2.78217 2.07940 2.08692 2.08521 2.08879 2.08783 2.08819 2.08552 2.06948 2.91353 2.08635 2.09711 2.89199 2.09119 2.08986 2.09188 2.86667 2.07835 2.09080 2.08481 2.86194 2.08228 2.08874 2.07859 2.04334 1.77550 1.93871 1.95610 1.97429 1.83480 1.97205 1.85095 1.86294 1.88990 1.91426 1.91158 1.93956 1.91767 1.89085 1.98624 2.11865 1.85091 1.82158 1.83140 1.83034 1.85759 1.74330 1.98130 2.08201 1.93276 1.86282 1.92197 1.89145 1.94808 1.88655 1.90090 1.91390 2.00735 1.91506 1.90502 1.89145 1.88801 1.85039 1.92438 1.90216 1.93517 1.91688 1.91664 1.86772 1.97008 1.92007 1.90815 1.91198 1.90857 1.84048 2.14746 2.03759 2.09810 1.75608 1.98015 1.95934 1.97275 1.93384 1.86322 1.99776 1.89075 1.90863 1.89890 1.89886 1.86438 1.91063 2.20150 2.16484 2.17635 2.03674 2.07009 1.90720 1.96311 1.94181 1.88449 1.88408 1.88064 1.93637 1.94453 1.94608 1.89041 1.87082 1.87246 1.95441 2.14421 2.18365 1.94625 1.92086 1.92988 1.91790 1.87224 1.87482 1.91899 1.93343 1.92126 1.90321 1.91838 1.86788 1.91407 1.85983 1.88055 1.94361 1.91749 1.94625 2.02131 2.16760 2.09412 1.93169 1.92629 1.92625 1.88526 1.91109 1.88214 2.15622 1.92680 2.20010 1.93320 1.91160 1.91498 1.87717 1.92807 1.89809 -1.45572 2.72169 0.63092 -0.01982 3.11062 3.10941 3.11570 -0.00694 -3.09429 1.06968 -1.00331 -0.84011 -2.95932 1.25088 1.18606 -0.93316 -3.00615 -0.79190 -2.85216 1.32166 -3.04725 1.17567 -0.93369 1.20103 -0.85923 -2.96859 0.82158 -1.31581 2.94672 3.06757 0.93018 -1.09048 -1.18782 2.95797 0.93731 1.03743 -3.04776 -0.96675 3.14097 -0.94421 1.13679 -1.04974 1.14827 -3.05391 -0.75754 -2.89897 1.37088 -2.84663 1.29512 -0.71821 1.32821 -0.81323 -2.82656 -1.13715 2.96978 0.99342 2.79891 0.62265 -1.35371 0.87853 -1.29773 3.00910 -2.86457 1.30658 -0.80774 -0.59359 -2.70562 1.46325 1.32756 -0.78447 -2.89879 1.01176 -1.09350 3.13823 2.96224 0.85699 -1.19448 -1.14927 3.02865 0.97719 -0.42478 2.83313 -2.43671 0.82119 1.64140 -1.38388 3.05132 -1.13924 0.97261 -1.14361 0.94902 3.06087 1.14813 -3.04243 -0.93058 0.24697 -2.90401 2.31025 -0.84073 -1.89458 1.23762 2.96710 0.84511 -1.18075 0.88442 -1.23758 3.01975 -1.18568 2.97552 0.94965 -0.87090 1.23681 -2.95485 1.25487 -2.92059 -0.82907 -2.96712 -0.85940 1.23212 -0.91301 1.18339 -3.05040 1.23702 -2.94976 -0.90037 -3.04732 -0.95092 1.09847 0.23007 -2.90878 2.37602 -0.76283 -1.89812 1.24622 0.03689 -3.10749 -3.09500 0.04380 0.89700 3.03012 -1.18452 -2.25370 -0.12058 1.94796 0.34181 -2.84362 2.45909 -0.72634 -1.73366 1.36410 -0.99269 1.11216 -3.10860 1.12483 -3.05351 -0.99109 -3.13332 -1.02847 1.03394 0.05685 -3.03973 3.08510 -0.01147 0.04399 -3.11571 -2.96519 0.15830 -2.99831 -0.94410 1.22102 1.15005 -3.07893 -0.91380 -0.88287 1.17134 -2.94672 3.07912 0.99240 -1.15636 0.95613 -1.13059 3.00384 -1.08643 3.11004 0.96127 -0.28101 1.80506 -2.39940 2.88028 -1.31684 0.76189 0.71569 -1.35200 2.84889 -2.43741 1.77809 -0.30420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.007941 0.000829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.124893e-08 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 21 21 21 22 22 22 23 24 25 25 25 26 27 27 27 23 26 4 57 26 24 6 9 10 28 7 12 29 8 14 30 11 16 18 13 15 19 11 31 32 33 34 17 35 36 17 21 20 37 38 22 39 40 20 24 41 42 43 44 45 46 47 48 23 49 50 23 51 52 53 25 54 55 56 27 58 59 60 1.5028 1.3981 1.4712 0.9911 1.253 1.3292 1.5648 1.5775 1.5601 1.1153 1.5365 1.5463 1.1091 1.5665 1.5511 1.1148 1.5487 1.5485 1.5611 1.5427 1.5694 1.5609 1.5558 1.1057 1.1071 1.1092 1.104 1.5126 1.1091 1.1135 1.3606 1.5268 1.5229 1.1057 1.1123 1.5463 1.1099 1.106 1.3749 1.4722 1.1004 1.1043 1.1035 1.1053 1.1048 1.105 1.1036 1.0951 1.5417 1.1041 1.1097 1.5304 1.1066 1.1059 1.107 1.517 1.0998 1.1064 1.1032 1.5145 1.1019 1.1053 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 4 2 6 6 6 9 9 10 5 5 5 7 7 12 6 6 6 8 8 14 7 7 7 11 11 16 5 5 5 13 13 15 5 5 5 11 11 31 8 8 8 10 10 33 6 6 6 17 17 35 9 9 17 7 7 7 20 20 37 9 9 9 22 22 39 8 8 20 12 12 13 8 8 8 42 42 43 9 9 9 45 45 46 14 14 16 13 13 13 23 23 49 15 15 15 23 23 51 1 1 1 21 21 22 4 4 16 24 24 24 54 54 55 1 1 3 26 26 26 58 58 59 1 2 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 26 57 24 9 10 28 10 28 28 7 12 29 12 29 29 8 14 30 14 30 30 11 16 18 16 18 18 13 15 19 15 19 19 11 31 32 31 32 32 10 33 34 33 34 34 17 35 36 35 36 36 17 21 21 20 37 38 37 38 38 22 39 40 39 40 40 20 24 24 13 41 41 42 43 44 43 44 44 45 46 47 46 47 47 16 48 48 23 49 50 49 50 50 23 51 52 51 52 52 21 22 53 22 53 53 16 25 25 54 55 56 55 56 56 3 27 27 58 59 60 59 60 60 117.0738 101.7289 111.0789 112.0775 113.1174 105.1263 112.9921 106.0504 106.7377 108.2839 109.6802 109.524 111.1272 109.8739 108.3394 113.8037 121.3903 106.0483 104.3683 104.9307 104.8717 106.4331 99.8829 113.5187 119.2922 110.7377 106.7318 110.1199 108.3704 111.619 108.0952 108.9116 109.6574 115.0111 109.7245 109.1512 108.3734 108.1743 106.0186 110.2598 108.9866 110.8769 109.8273 109.8163 107.0119 112.8798 110.0101 109.3292 109.5486 109.3512 105.4515 123.0388 116.7456 120.2133 100.6164 113.4538 112.2615 113.0283 110.8024 106.7553 114.4639 108.3327 109.3557 108.7997 108.796 106.8207 109.4717 126.1377 124.0347 124.6972 116.6947 118.6079 109.274 112.4791 111.2586 107.9729 107.9492 107.7518 110.9468 111.4134 111.5019 108.313 107.1897 107.2835 111.9783 122.8564 125.1128 111.5106 110.0564 110.5729 109.89 107.2726 107.4185 109.9486 110.7782 110.0808 109.0461 109.9162 107.0207 109.6636 106.56 107.7482 111.3607 109.8654 111.5147 115.8153 124.1919 119.9839 110.6718 110.3727 110.3653 108.0092 109.503 107.8425 123.5438 110.3904 126.0625 110.7592 109.5312 109.7211 107.5397 110.4702 108.767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 23 23 57 2 2 9 9 9 10 10 10 28 28 28 6 6 6 10 10 10 28 28 28 6 6 6 9 9 9 28 28 28 5 5 5 12 12 12 29 29 29 5 5 5 7 7 7 29 29 29 6 6 6 14 14 14 30 30 30 6 6 6 8 8 8 30 30 30 7 7 7 16 16 16 18 18 18 7 7 11 11 18 18 7 7 7 11 11 11 16 16 16 5 5 15 15 19 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 15 15 15 5 5 5 31 31 31 32 32 32 6 6 35 35 36 36 9 9 21 21 9 9 9 17 17 17 7 7 37 37 38 38 9 9 9 39 39 39 40 40 40 8 8 24 24 8 8 20 20 13 13 13 49 49 49 50 50 50 15 15 15 51 51 51 52 52 52 4 4 4 16 16 16 1 1 1 3 3 1 1 1 1 1 2 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 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 26 23 23 23 26 26 4 24 24 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 20 20 20 20 24 24 24 24 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 27 27 27 27 27 21 22 53 3 27 24 16 25 7 12 29 7 12 29 7 12 29 13 15 19 13 15 19 13 15 19 11 31 32 11 31 32 11 31 32 8 14 30 8 14 30 8 14 30 17 35 36 17 35 36 17 35 36 11 16 18 11 16 18 11 16 18 20 37 38 20 37 38 20 37 38 10 33 34 10 33 34 10 33 34 20 24 20 24 20 24 42 43 44 42 43 44 42 43 44 17 21 17 21 17 21 22 39 40 22 39 40 22 39 40 45 46 47 45 46 47 45 46 47 8 33 34 8 33 34 8 33 34 13 41 13 41 13 41 12 41 12 41 23 49 50 23 49 50 16 48 16 48 16 48 23 51 52 23 51 52 23 51 52 14 48 14 48 4 25 4 25 1 22 53 1 22 53 1 22 53 1 21 53 1 21 53 1 21 53 54 55 56 54 55 56 58 59 60 58 59 -83.4276 155.9227 36.1274 -1.1358 178.2353 178.1274 178.4953 -0.417 -177.2955 61.2832 -57.492 -48.1375 -169.5588 71.666 67.9516 -53.4698 -172.2449 -45.3821 -163.4295 75.7141 -174.6056 67.3471 -53.5094 68.8043 -49.243 -170.0995 47.0777 -75.3868 168.8383 175.7658 53.3013 -62.4736 -68.0516 169.4838 53.7089 59.4382 -174.625 -55.3912 179.9628 -54.1004 65.1333 -60.1456 65.7912 -174.9751 -43.3895 -166.0864 78.5594 -163.0859 74.2172 -41.137 76.1144 -46.5824 -161.9367 -65.1494 170.1583 56.922 160.3693 35.6769 -77.5594 50.3395 -74.3528 172.4109 -164.13 74.8616 -46.2798 -34.0111 -155.0195 83.839 76.0616 -44.9468 -166.0883 57.9681 -62.6528 179.807 169.7233 49.1024 -68.4378 -65.8485 173.5306 55.9904 -24.3406 162.3179 -139.6175 47.041 94.0408 -79.3007 174.8358 -65.2658 55.7345 -65.5159 54.3825 175.3827 65.7922 -174.3094 -53.3092 14.1645 -166.3779 132.3814 -48.161 -108.538 70.9196 169.9945 48.4117 -67.661 50.6653 -70.9175 173.0098 -67.9414 170.4758 54.403 -49.9075 70.8569 -169.3088 71.8891 -167.3465 -47.5123 -170.0103 -49.246 70.5883 -52.3138 67.8017 -174.7784 70.8739 -169.0106 -51.5907 -174.6019 -54.4864 62.9335 13.1725 -166.6717 136.1265 -43.7176 -108.764 71.3918 2.1087 -178.0499 -177.3308 2.5106 51.391 173.6118 -67.8717 -129.1352 -6.9144 111.6021 19.5833 -162.9309 140.8939 -41.6202 -99.3324 78.1534 -56.8748 63.724 -178.1085 64.4516 -174.9496 -56.7821 -179.5231 -58.9243 59.2432 3.2593 -174.1588 176.771 -0.6471 2.5441 -178.4946 -169.8755 9.0858 -171.7925 -54.0984 69.9586 65.8909 -176.415 -52.358 -50.5881 67.106 -168.837 176.421 56.8667 -66.2524 54.7828 -64.7715 172.1094 -62.2467 178.1989 55.0799 -16.2233 103.2889 -137.6011 164.9072 -75.5807 43.5293 41.2142 -77.2381 163.4349 -139.4341 102.1135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:25,27,19,18,17,12,20,14,22,10,15,11,21,24,26,13,23,6,16,7,5,9,8,4,3,2,1/CRV:5.3,7.3,14.3,15.3,16.3,19.3,24.2,25.1/rA:60OOO1N2CCCCCCCCC3CCC3C3CCC3CCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s6;s7;s5;s5;s8s10;s6;s9;s7;s9;s8;s12s13;s8;s9;s14s16;s13;s15;s1s21s22;s4s16;s24;s1s3;s26;s5;s6;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s22;s23;s25;s25;s25;s2;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5961256 0.0732770 0.0690928 -9.95034 -9.93315 -9.91067 -9.89980 -9.89800 -9.89621 -9.89427 -9.89224 -9.89191 -9.88999 -9.88967 -9.88945 -9.88735 -9.88707 -9.88676 -9.88537 -9.88414 -9.88297 -9.88001 -9.87696 -9.87686 -9.86912 -1.02573 -1.01015 -0.94723 -0.81117 -0.78767 -0.77584 -0.73923 -0.71591 -0.70537 -0.69010 -0.67651 -0.66130 -0.65653 -0.63849 -0.62353 -0.61303 -0.60146 -0.57996 -0.55788 -0.54126 -0.53940 -0.51785 -0.50508 -0.49774 -0.48368 -0.46043 -0.45113 -0.44416 -0.43671 -0.42955 -0.42801 -0.42436 -0.41246 -0.40867 -0.40427 -0.39816 -0.39255 -0.38801 -0.38502 -0.38090 -0.37189 -0.36633 -0.36290 -0.35999 -0.35461 -0.34901 -0.34295 -0.34187 -0.33730 -0.33560 -0.33471 -0.32913 -0.32634 -0.32428 -0.31865 -0.31670 -0.31294 -0.30479 -0.29640 -0.29224 -0.28790 -0.28463 -0.27945 -0.27478 -0.26851 -0.26055 -0.24917 -0.24160 -0.23760 -0.23381 -0.22195 -0.21330 -0.19976 -0.18861 -0.05635 -0.03931 -0.00471 0.02490 0.04871 0.07338 0.07936 0.08563 0.08903 0.09433 0.09537 0.09862 0.10469 0.10876 0.11129 0.11659 0.12029 0.12633 0.13040 0.13306 0.13605 0.13626 0.13950 0.14066 0.14388 0.14622 0.15153 0.15453 0.15683 0.16247 0.16302 0.16493 0.16884 0.17135 0.17287 0.17969 0.18306 0.18375 0.18668 0.18924 0.19087 0.19974 0.20348 0.20430 0.20764 0.21366 0.21479 0.21846 0.22401 0.22843 0.23178 0.23377 0.23812 0.24105 0.24770 0.25137 0.25547 0.25674 0.25876 0.26781 0.27133 0.27234 0.27697 0.27742 0.28620 0.28851 0.29747 0.30701 0.31227 0.31507 0.31934 0.32601 0.32942 0.33480 0.34023 0.34377 0.35142 0.35610 0.36053 0.36225 0.37286 0.37760 0.38334 0.39017 0.39345 0.40139 0.40401 0.41117 0.41272 0.41556 0.41889 0.43324 0.43879 0.44369 0.45094 0.45143 0.45775 0.46497 0.46826 0.47207 0.47256 0.48407 0.48783 0.50150 0.51185 0.51610 0.51799 0.52895 0.53395 0.53560 0.54247 0.55148 0.55663 0.55906 0.56730 0.57322 0.57668 0.59044 0.59311 0.60389 0.60515 0.61487 0.61714 0.62459 0.63049 0.64498 0.64955 0.66556 0.67781 0.68339 0.69940 0.70590 0.71260 0.72882 0.74237 0.75070 0.77201 0.79498 0.80613 0.82334 0.84664 0.85334 0.85611 0.87333 0.88324 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-0.01391 0.06322 -0.04682 -0.08138 -0.01749 0.00478 0.00731 0.00345 0.00019 0.01064 -0.00158 0.00039 0.01901 -0.02629 0.00486 0.00285 0.00932 0.00968 -0.00029 0.00350 0.00084 0.00050 0.00043 0.00882 0.00526 0.00116 -0.00005 0.00116 -0.00012 -0.00039 -0.00119 -0.00015 0.00052 0.00020 -0.00038 -0.00047 0.00000 -0.00056 -0.00011 0.00004 0.00007 0.00342 0.00087 0.00000 -0.00024 0.00050 0.00000 0.00006 0.00005 0.00004 -0.00004 0.00002 0.00004 0.00352 0.00033 0.00003 0.00009 0.00025 -0.00021 0.00008 0.00002 0.00008 0.00005 0.00002 0.00003 0.00014 -0.00001 0.00001 -0.00001 0.00001 -0.00902 -0.00001 -0.01473 -0.00026 0.00045 -0.00004 0.00049 0.00001 0.00147 0.00182 0.00570 0.00154 -0.00341 0.00124 -0.00567 0.00473 0.00483 -0.01070 -0.01236 -0.00318 -0.00452 0.02089 -0.00299 -0.01860 -0.00178 0.00609 -0.02211 0.01629 0.01546 0.00656 -0.00471 0.00445 0.00162 -0.00092 0.00866 0.00928 -0.01699 -0.00288 0.00022 0.00712 0.00482 -0.00655 0.08341 0.11140 0.10526 0.04900 0.04354 0.02365 0.00458 0.03031 0.00925 0.00339 -0.00583 0.01433 0.03357 -0.04206 -0.00062 0.02265 -0.00585 -0.01662 -0.02610 -0.01585 0.00242 0.01391 0.00821 0.00616 -0.05276 -0.01014 0.00159 -0.00274 -0.00692 0.00147 0.00293 -0.00044 -0.00010 0.02298 0.00373 0.00443 -0.00343 0.30651 -0.36900 -0.00486 -0.19246 0.13548 -0.16562 -0.03394 0.04857 -0.00026 0.05286 0.06556 -0.17255 0.13913 0.02371 0.26290 0.07509 -0.33769 -0.07057 -0.39193 -0.73183 -0.22694 -0.10536 -0.11199 -0.25326 0.00402 -1.08573 0.75772 0.08893 0.14953 0.41844 0.26092 -0.47453 0.23705 -0.95848 -0.43081 0.24864 0.46667 -0.28594 -0.16967 0.23908 0.18337 -0.06934 0.02558 -0.19581 -0.01939 0.19186 -0.04391 -0.04011 -0.06489 -0.09985 0.30563 -0.14511 0.31106 0.45352 0.03948 -0.37843 0.42374 -0.24074 0.18872 -0.04042 -0.14272 -0.09357 0.14844 -0.13259 0.09558 -0.04467 -0.20730 -0.00018 -0.11165 0.07671 -0.00148 0.07593 -0.11986 0.15436 0.20193 0.06346 0.01392 -0.20893 0.11504 0.03192 -0.10425 -0.24303 0.08607 0.18756 0.27539 -0.08813 -0.02411 0.09297 -0.01014 -0.13404 -0.23442 0.20101 -0.00582 0.17343 -0.00725 -0.11583 0.15452 -0.25024 -0.07324 -0.11823 0.21996 0.00113 -0.04492 -0.06633 -0.23122 0.08503 -0.04299 0.07806 0.17492 -0.19460 0.14317 -0.04548 -0.15621 0.30694 -0.12647 0.05290 0.04233 0.05424 0.12782 0.26776 0.11099 -0.08638 0.39115 -0.01788 0.35767 -0.19922 -0.06425 -0.24722 0.17704 -0.33253 -0.01793 -0.15176 -0.25617 -0.07992 -0.06891 -0.20101 -0.97837 -0.15414 -0.31052 -0.00551 -0.15219 0.15927 0.07622 -0.24472 -1.14147 0.50237 0.01024 0.29672 -0.14829 0.03218 -0.02463 0.31159 -0.31239 0.08124 -0.06112 0.07378 -0.12627 0.18082 -0.07569 -0.35802 -0.28686 0.69930 1.09605 0.09844 0.77031 1.42286 -0.34327 -0.26546 -0.08918 0.08520 0.05212 -0.03749 -0.01456 0.01690 -0.06141 -0.10051 0.19060 0.09863 -0.29013 -0.04626 -0.21416 -0.20854 -0.00295 -0.32422 0.04711 -0.21253 0.02054 0.00942 -0.04496 0.07084 0.07324 0.02155 -0.02105 -0.02207 0.00556 0.00583 0.01281 -0.00211 -0.08271 -0.22592 0.17703 -0.04158 -0.06523 -0.04759 -0.04868 0.00415 -0.00883 -0.00621 0.00024 0.00112 -0.11311 -0.07184 -0.01988 0.00181 -0.00646 0.00119 0.00539 0.00751 0.00057 0.01058 0.00017 0.00190 0.00236 -0.00855 0.00412 -0.00026 0.00011 -0.00022 -0.04227 -0.00239 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 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 1.2578 -1.0863 -1.4306 2.1929 -167.1805 -156.5702 -163.4658 6.9564 11.2932 -1.8388 -4.7750 5.8353 -1.0603 6.9564 11.2932 -1.8388 -8.1871 -9.7816 13.6591 65.3556 -59.3729 -79.9026 8.0653 -2.1575 -2.2818 34.3310 -16474.1331 -1798.0933 -820.3547 66.9495 353.5688 -162.8000 -3.1720 -39.7469 -20.9004 -2976.5165 -3043.8740 -461.4108 -46.8964 -27.9665 23.7595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:25,27,19,18,17,12,20,14,22,10,15,11,21,24,26,13,23,6,16,7,5,9,8,4,3,2,1/CRV:5.3,7.3,14.3,15.3,16.3,19.3,24.2,25.1/rA:60OOO1N2CCCCCCCCC3CCC3C3CCC3CCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s6;s7;s5;s5;s8s10;s6;s9;s7;s9;s8;s12s13;s8;s9;s14s16;s13;s15;s1s21s22;s4s16;s24;s1s3;s26;s5;s6;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s22;s23;s25;s25;s25;s2;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5843182 0.0705513 0.0663739 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= 307 307 307 311 311 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 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 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= 21104 LenP2D= 64700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.49D-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= 304 305 305 307 309 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1174.41651780676 -1174.49924241668 -0.082724609923 -1174.85077214537 -0.351529728690 -1173.35166341165 1.499108733719 -1174.85409182373 -1.502428412077 -1175.02299400183 -0.168902178094 -1175.02800169936 -0.005007697537 -1175.02967072749 -0.001669028124 -1175.02983780216 -0.000167074673 -1175.02985568854 -0.000017886379 -1175.03025883024 -0.000403141699 -1175.03029382708 -0.000034996845 -1175.03028748582 0.000006341264 -1175.03029454358 -0.000007057765 -1175.03029479834 -0.000000254756 -1175.03029480112 -0.000000002782 -1175.03029480135 -0.000000000231 -1175.03029480139 -0.000000000041 -1175.03029480133 0.000000000066 -1175.03029480 19 1.170634985977e+03 -7.913854288712e+03 2.980071412065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361390 IEndB= 361390 NGot= 939524096 MDV= 939292579 LenX= 939292579 LenY= 939179242 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. 4.94865502e-01 -4.27388803e-01 -5.62834531e-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 8 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 -0.015678998 -0.018908577 -0.013421378 0.030714650 -0.004299636 0.014828076 0.014240438 0.031101721 0.027225108 -0.037942069 0.006128756 -0.015463187 -0.001127080 0.000450739 -0.004818784 -0.001578437 -0.000625982 0.005548750 -0.019023655 -0.000618755 -0.008472805 -0.006629042 -0.002663927 0.000540448 0.006088284 -0.001893612 0.000938041 -0.002733833 0.003963800 -0.003102177 0.001623242 -0.004717819 0.000565430 0.000369207 -0.002659780 -0.004223511 -0.001708552 -0.008328710 0.004461582 0.000201453 0.003014918 0.007066748 -0.001116681 0.002067264 0.000845721 0.018202860 -0.024937142 0.002934457 0.004387961 0.006098147 -0.000443982 -0.003431965 -0.000531846 -0.005443089 -0.000132023 -0.002376761 -0.002207780 -0.004465310 0.022467179 -0.000316579 0.005827232 0.005669514 -0.003752336 -0.004840022 -0.004426067 -0.001451936 0.031943070 -0.003972024 0.011101587 0.012262409 0.010395302 0.015584485 -0.003964874 -0.002699072 -0.001263510 -0.031124920 -0.012222145 -0.019995925 -0.008902241 0.005435798 0.002162660 -0.002983249 0.003613266 0.007125654 -0.000525673 -0.001414782 -0.008368963 0.002849899 -0.003698262 0.004338345 -0.001268140 -0.002360286 -0.007784895 -0.003449990 -0.004930485 0.003975870 0.001791496 0.003674943 0.006803071 0.004252798 -0.005033236 -0.001688132 0.002768129 0.007537943 -0.002397208 0.005006818 0.003471634 0.008577568 -0.003002657 0.009022660 -0.000417911 -0.002417227 0.004383154 -0.008859958 0.003081106 0.003701048 0.006190772 0.004456511 -0.004514082 -0.001787652 -0.006841945 0.005712237 0.000645146 0.004867189 -0.003329691 0.002527818 -0.007395373 -0.002144894 -0.001574375 0.002404136 0.005892999 -0.001249078 0.003686058 0.004697402 -0.002895853 0.003837918 -0.006198809 0.000521542 -0.006358383 0.000670725 -0.000930833 0.008312176 0.004842140 0.001005013 -0.000081277 0.005306819 0.003863624 -0.003045367 -0.008052371 -0.006263309 -0.002042801 0.000179398 -0.007277395 -0.002423662 -0.003332390 0.005316069 0.002608508 0.005542689 0.005623722 0.006053046 -0.005355536 0.001189379 0.008973077 0.001598973 -0.000602137 -0.004076398 0.004671656 -0.000734251 0.004965778 -0.016051387 -0.005749621 -0.002985806 -0.007615578 -0.003233778 0.000766938 -0.004785831 -0.006319811 -0.003244736 0.003386650 0.001005449 0.037942069 0.008757523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1175.05928889273 -1175.05923019955 0.000058693182 -1175.05923515699 -0.000004957446 -1175.05965923286 -0.000424075863 -1175.05968630638 -0.000027073523 -1175.05967823862 0.000008067761 -1175.05968666899 -0.000008430369 -1175.05968712281 -0.000000453817 -1175.05968712630 -0.000000003491 -1175.05968712649 -0.000000000194 -1175.05968712659 -0.000000000100 -1175.05968712666 -0.000000000068 -1175.05968713 12 1.169059833286e+03 -7.841046223326e+03 2.944770503839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361390 IEndB= 361390 NGot= 939524096 MDV= 939292579 LenX= 939292579 LenY= 939179242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 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 -18.796129 -18.796069 -18.753631 -14.041848 -10.024536 -9.952781 -9.944151 -9.913045 -9.908631 -9.906259 -9.904209 -9.902766 -9.898585 -9.896030 -9.894847 -9.894628 -9.893848 -9.893734 -9.893165 -9.892372 -9.892070 -9.890792 -9.888707 -9.882600 -9.880965 -9.877904 -9.873589 -0.997922 -0.973328 -0.922011 -0.805768 -0.783466 -0.769303 -0.733495 -0.710043 -0.699157 -0.683899 -0.673681 -0.660251 -0.651361 -0.636281 -0.620762 -0.609360 -0.596838 -0.570967 -0.552941 -0.537452 -0.532420 -0.512172 -0.500983 -0.494486 -0.479108 -0.452746 -0.443414 -0.436146 -0.431543 -0.424838 -0.421323 -0.418023 -0.405789 -0.404489 -0.400696 -0.394264 -0.387976 -0.385951 -0.381294 -0.377383 -0.370579 -0.363883 -0.362246 -0.358077 -0.351447 -0.346424 -0.342991 -0.337720 -0.335077 -0.332647 -0.330214 -0.327551 -0.324792 -0.321373 -0.318257 -0.315009 -0.307641 -0.304243 -0.296406 -0.291300 -0.285772 -0.281364 -0.278430 -0.275347 -0.268198 -0.260103 -0.250961 -0.244536 -0.239592 -0.235598 -0.221061 -0.219362 -0.199351 -0.191123 -0.067568 -0.039652 -0.010443 0.019163 0.030708 0.057988 0.071991 0.076352 0.085070 0.087642 0.092504 0.096584 0.100649 0.104390 0.109180 0.113545 0.114533 0.121771 0.123423 0.127392 0.130320 0.132954 0.133902 0.136869 0.138007 0.140824 0.143682 0.149922 0.151476 0.157337 0.158102 0.161204 0.162917 0.164579 0.169663 0.173042 0.175673 0.179305 0.180401 0.183301 0.188232 0.192231 0.195115 0.198188 0.201097 0.203730 0.208726 0.211348 0.215713 0.223537 0.225207 0.226803 0.231591 0.240922 0.245783 0.247924 0.251013 0.253231 0.256076 0.262011 0.263024 0.266716 0.267474 0.270993 0.275763 0.277668 0.290971 0.293687 0.302620 0.308061 0.318502 0.322168 0.326236 0.327219 0.332253 0.341321 0.344346 0.349202 0.354167 0.358430 0.364926 0.367093 0.377537 0.385679 0.387279 0.388555 0.397778 0.400843 0.402787 0.406953 0.413376 0.422726 0.424118 0.434793 0.441865 0.447582 0.452227 0.459454 0.464062 0.468384 0.471125 0.474399 0.481615 0.492709 0.497502 0.506668 0.507035 0.516416 0.520912 0.526440 0.531592 0.537652 0.545692 0.554448 0.559777 0.567484 0.570964 0.580262 0.582410 0.595621 0.599704 0.606225 0.615332 0.622170 0.626990 0.635324 0.644360 0.651108 0.672284 0.685402 0.694057 0.710845 0.713616 0.719749 0.728404 0.748953 0.764355 0.773965 0.803149 0.816509 0.840656 0.846594 0.851649 0.863346 0.872166 0.883351 0.891101 0.901347 0.902561 0.912431 0.922506 0.929289 0.939982 0.946393 0.958186 0.967247 0.978940 0.987624 0.998745 1.015537 1.023975 1.026000 1.033797 1.045868 1.047723 1.068472 1.077491 1.080745 1.085514 1.092871 1.098301 1.103308 1.114395 1.115367 1.127731 1.143293 1.150638 1.167823 1.172875 1.175613 1.184875 1.190440 1.203699 1.215482 1.229146 1.237972 1.243711 1.265603 1.277743 1.294436 1.306566 1.318935 1.332367 1.333646 1.345320 1.372687 1.402351 1.424320 1.447883 1.468331 1.483058 1.488285 1.522174 1.624543 1.642913 1.661468 1.667883 1.787821 22.375256 22.400570 22.472689 22.540298 22.579626 22.604532 22.611744 22.614312 22.622187 22.632656 22.648808 22.656305 22.660878 22.672294 22.685781 22.700996 22.714730 22.725006 22.749913 22.768484 22.784931 22.788071 22.804045 31.498973 41.454058 41.529329 41.536510 29.115561 29.118362 29.117268 22.047532 15.958140 15.959418 15.953756 15.958484 15.953691 15.957991 15.954883 15.955121 15.954935 15.956475 15.956291 15.957977 15.956793 15.955173 15.956864 15.955194 15.956122 15.956386 15.954872 15.956800 15.955659 15.956739 15.955591 2.482530 2.491000 2.804358 1.810555 1.474419 1.481922 1.446358 1.390660 1.492698 1.461159 1.503057 1.542688 1.463366 1.468342 1.542208 1.389806 1.399196 1.489567 1.493911 1.360088 1.639057 1.576767 1.360818 1.423958 1.128178 1.370215 1.565404 1.452712 1.347417 1.335519 1.303876 1.197840 1.306846 1.185224 1.373577 1.213226 1.060837 1.161169 1.242615 1.275498 1.260146 1.157873 1.255420 1.166643 1.260554 1.284016 1.264565 1.205669 1.163500 1.303748 1.298997 1.317211 1.293486 1.500597 1.455813 1.462375 1.490302 1.360843 1.325386 1.361478 1.461197 1.382211 1.336250 1.309211 1.377547 1.243282 2.034560 1.738660 1.647588 1.563969 2.177218 2.214680 1.247862 1.706336 1.722918 2.261463 1.442831 2.253468 1.884569 1.922884 1.768659 1.211169 1.175477 1.255768 1.195592 1.050759 1.237553 1.173282 1.125750 1.105385 1.330902 1.335292 1.174916 1.214695 1.249136 1.156389 1.101440 1.122963 1.111733 1.134949 1.245670 1.246158 1.245086 1.285487 1.338927 1.267433 1.258836 1.273612 1.341052 1.182366 1.277154 1.147293 1.401184 1.216616 1.194201 1.302595 1.381240 1.295468 1.395412 1.483637 1.318361 1.585869 1.462916 1.335839 1.351225 1.328779 1.436323 1.472102 1.390728 1.626170 1.462862 1.386558 1.516074 1.298228 1.395532 1.441562 1.336743 1.482358 1.561743 1.648067 1.543052 1.687535 1.759180 1.532056 1.456126 1.636558 1.556600 1.549578 1.811814 1.737781 1.847930 1.981707 1.619029 1.821099 1.840056 1.844754 2.397301 2.161582 1.982619 2.306583 2.162243 2.059811 2.175813 2.010137 2.051699 2.175195 2.272762 2.306363 1.971812 1.908938 2.173203 2.045835 1.726129 2.094769 2.071071 2.135886 2.123985 2.486533 2.455364 1.852659 2.312117 2.105966 2.429033 2.385701 2.173966 2.343840 2.177238 2.600873 2.048496 1.950675 2.090990 1.982253 1.911275 2.253655 2.170181 2.185488 2.480460 2.137941 2.535936 2.314905 2.346940 2.273460 2.199351 1.994720 2.237154 2.289379 2.192653 2.269756 2.239893 2.132443 2.226920 2.195156 2.228496 2.351451 2.513508 2.775610 2.833825 2.699459 2.649031 2.812691 2.753228 2.787604 2.892260 2.960706 2.867897 2.834673 2.739725 2.834027 2.743423 2.714051 3.028844 3.029635 2.849095 2.976463 2.844418 2.951622 2.894912 3.008965 2.869574 2.847660 2.873632 2.647731 2.665529 2.719086 2.813442 2.877521 2.844600 2.846315 2.844578 2.773806 2.739752 2.763619 2.688409 2.754149 2.797148 2.728928 2.729600 2.862515 2.793399 2.669855 2.732364 2.778237 2.732347 2.894447 2.894024 2.950008 2.818736 2.891320 2.897445 3.008464 2.884533 3.795054 3.137986 3.462821 3.218948 3.083397 3.074173 3.743111 4.555424 4.141412 3.831373 5.010101 57.407519 57.413395 57.414065 57.412974 57.416512 57.413668 57.388096 57.405921 57.406069 57.394495 57.396965 57.395806 57.398918 57.391959 57.386531 57.399498 57.395893 57.386379 57.396088 57.394405 57.396026 57.397292 57.403866 80.065284 105.851909 105.846251 105.845514 1.169059833286D+03 PT33027.100S 2017-06-28T09:32:11.000+02:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 O 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 0.85935 0.94327 0.89180 1.02043 1.15680 1.29069 0.17306 0.31776 0.44936 1.13242 0.85930 0.95971 0.92454 1.06949 1.08967 1.25886 0.34535 0.28901 0.47093 1.13248 0.85920 0.97431 0.84592 1.23716 1.09650 1.06494 0.41009 0.28387 0.31491 1.16007 0.82989 0.91647 0.80520 0.83473 0.98917 0.98582 0.08918 0.19818 0.28426 1.17434 0.81395 0.71666 0.62087 0.85254 0.86211 0.89453 0.02317 0.04472 0.10333 1.17426 0.81391 0.71781 0.59490 0.87299 0.86075 0.90742 0.05364 0.06009 0.14735 1.17430 0.81387 0.71761 0.62118 0.88065 0.85196 0.90030 0.07444 0.01407 0.15659 1.17428 0.81376 0.71881 0.58436 0.86075 0.88717 0.86349 -0.06989 -0.05038 -0.11514 1.17434 0.81373 0.71415 0.63321 0.86547 0.86219 0.85235 -0.03360 -0.06927 -0.09206 1.17423 0.81409 0.71817 0.65817 0.86295 0.88871 0.92656 0.08750 0.19560 0.23433 1.17425 0.81407 0.71969 0.67129 0.87395 0.89960 0.90397 0.11769 0.16223 0.20919 1.17420 0.81410 0.72340 0.65722 0.88181 0.90372 0.91730 0.04629 0.16765 0.21343 1.17439 0.81383 0.74748 0.39585 0.88197 0.92224 0.77650 -0.17617 -0.21861 0.18464 1.17420 0.81412 0.72269 0.64835 0.86810 0.91263 0.92346 0.08835 0.17221 0.26258 1.17426 0.81409 0.72118 0.65359 0.86810 0.90431 0.90215 0.09233 0.20350 0.20457 1.17436 0.81371 0.75668 0.39227 0.89441 0.93740 0.78394 -0.14011 -0.17666 0.18474 1.17437 0.81394 0.74312 0.58772 0.90656 0.93783 0.77047 0.16479 0.13445 0.26771 1.17419 0.81417 0.72050 0.74094 0.93426 0.93085 0.86465 0.25037 0.27376 0.15908 1.17421 0.81417 0.72199 0.73273 0.92848 0.92021 0.87716 0.26109 0.24744 0.17240 1.17439 0.81394 0.74648 0.59892 0.90129 0.94040 0.76627 0.15083 0.09395 0.24202 1.17417 0.81404 0.71893 0.70622 0.88982 0.92596 0.89901 0.15367 0.25073 0.19253 1.17422 0.81412 0.72077 0.64731 0.87731 0.87981 0.93487 0.10230 0.13388 0.22486 1.17437 0.81403 0.74648 0.51796 0.70212 0.92417 0.95230 -0.04950 0.04098 0.14192 1.17438 0.81379 0.76572 0.40257 0.89945 0.85167 0.82087 0.08492 0.06174 0.14501 1.17415 0.81426 0.72624 0.70133 0.91336 0.92968 0.90554 0.17725 0.21404 0.21406 1.17457 0.81392 0.81075 0.20792 0.85388 0.79404 0.81980 0.06802 0.09804 0.10328 1.17414 0.81429 0.72958 0.69840 0.89891 0.95396 0.90983 0.17099 0.22057 0.19559 0.52003 0.27536 0.52448 0.21653 0.51890 0.24328 0.52308 0.25004 0.52173 0.25610 0.51887 0.27376 0.51753 0.24943 0.51842 0.26265 0.51675 0.26049 0.51883 0.25896 0.51666 0.23862 0.51851 0.26457 0.52017 0.25163 0.52214 0.25406 0.51204 0.23246 0.51936 0.25217 0.51592 0.25406 0.51622 0.25080 0.51700 0.25750 0.51766 0.25337 0.52193 0.22968 0.51702 0.21795 0.51533 0.25895 0.51742 0.26115 0.51703 0.25927 0.51834 0.23357 0.50850 0.23510 0.50967 0.24852 0.51466 0.24733 0.49477 0.13417 0.50763 0.24473 0.50856 0.24695 0.50882 0.24940 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 O 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 -0.234789 -0.399279 -0.219381 -0.092970 -0.106224 -0.203120 -0.204977 0.332767 0.279503 -0.560306 -0.545927 -0.499113 0.497867 -0.586686 -0.538080 0.379257 -0.500953 -0.862768 -0.849872 -0.428487 -0.725094 -0.509450 0.035182 -0.020119 -0.769910 0.255769 -0.766247 0.204612 0.258985 0.237827 0.226876 0.222176 0.207367 0.233043 0.218930 0.222755 0.222208 0.244713 0.216927 0.228199 0.223793 0.255491 0.228469 0.230025 0.232978 0.225499 0.228974 0.248392 0.265025 0.225717 0.221431 0.223701 0.248084 0.256403 0.241814 0.238015 0.371059 0.247643 0.244492 0.241783 0.00000 -9.95278 -9.94415 -9.91304 -9.90863 -9.90626 -9.90421 -9.90277 -9.89858 -9.89603 -9.89485 -9.89463 -9.89385 -9.89373 -9.89317 -9.89237 -9.89207 -9.89079 -9.88871 -9.88260 -9.88097 -9.87790 -9.87359 -0.99792 -0.97333 -0.92201 -0.80577 -0.78347 -0.76930 -0.73350 -0.71004 -0.69916 -0.68390 -0.67368 -0.66025 -0.65136 -0.63628 -0.62076 -0.60936 -0.59684 -0.57097 -0.55294 -0.53745 -0.53242 -0.51217 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0.29097 0.29369 0.30262 0.30806 0.31850 0.32217 0.32624 0.32722 0.33225 0.34132 0.34435 0.34920 0.35417 0.35843 0.36493 0.36709 0.37754 0.38568 0.38728 0.38856 0.39778 0.40084 0.40279 0.40695 0.41338 0.42273 0.42412 0.43479 0.44186 0.44758 0.45223 0.45945 0.46406 0.46838 0.47113 0.47440 0.48161 0.49271 0.49750 0.50667 0.50704 0.51642 0.52091 0.52644 0.53159 0.53765 0.54569 0.55445 0.55978 0.56748 0.57096 0.58026 0.58241 0.59562 0.59970 0.60622 0.61533 0.62217 0.62699 0.63532 0.64436 0.65111 0.67228 0.68540 0.69406 0.71085 0.71362 0.71975 0.72840 0.74895 0.76436 0.77396 0.80315 0.81651 0.84066 0.84659 0.85165 0.86335 0.87217 0.88335 0.89110 0.90135 0.90256 0.91243 0.92251 0.92929 0.93998 0.94639 0.95819 0.96725 0.97894 0.98762 0.99874 1.01554 1.02397 1.02600 1.03380 1.04587 1.04772 1.06847 1.07749 1.08074 1.08551 1.09287 1.09830 1.10331 1.11440 1.11537 1.12773 1.14329 1.15064 1.16782 1.17288 1.17561 1.18487 1.19044 1.20370 1.21548 1.22915 1.23797 1.24371 1.26560 1.27774 1.29444 1.30657 1.31894 1.33237 1.33365 1.34532 1.37269 1.40235 1.42432 1.44788 1.46833 1.48306 1.48829 1.52217 1.62454 1.64291 1.66147 1.66788 1.78782 22.37526 22.40057 22.47269 22.54030 22.57963 22.60453 22.61174 22.61431 22.62219 22.63266 22.64881 22.65631 22.66088 22.67229 22.68578 22.70100 22.71473 22.72501 22.74991 22.76848 22.78493 22.78807 22.80405 31.49897 41.45406 41.52933 41.53651 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 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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 O 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 1.13242 0.85926 0.95047 0.91037 0.99196 1.19251 1.22703 0.18560 0.38731 0.43474 1.13252 0.85925 0.96369 0.93548 1.04418 1.01799 1.31445 0.36874 0.25899 0.53882 1.13254 0.85917 0.97567 0.85860 1.30199 1.04885 1.02537 0.43070 0.29248 0.32588 1.16026 0.82971 0.92747 0.84848 0.85180 0.98715 0.90566 0.13436 0.16768 0.29929 1.17436 0.81396 0.71611 0.62695 0.85315 0.85956 0.88808 0.01900 0.03886 0.10900 1.17429 0.81393 0.71639 0.61170 0.86576 0.85797 0.90172 0.05143 0.05400 0.14837 1.17434 0.81390 0.71695 0.63079 0.87284 0.84274 0.89744 0.06352 0.01430 0.13786 1.17436 0.81379 0.71595 0.61400 0.84148 0.87834 0.85304 -0.06354 -0.03457 -0.09003 1.17437 0.81373 0.71341 0.64056 0.86373 0.85735 0.84759 -0.03988 -0.06497 -0.08535 1.17427 0.81409 0.71635 0.67298 0.86209 0.88256 0.91724 0.09613 0.19535 0.21845 1.17429 0.81409 0.71853 0.68257 0.86719 0.89618 0.89544 0.10659 0.16745 0.19935 1.17425 0.81413 0.72130 0.67780 0.87236 0.89639 0.90982 0.05465 0.16845 0.20451 1.17443 0.81386 0.74730 0.41624 0.87400 0.91514 0.77215 -0.15809 -0.21724 0.18309 1.17426 0.81414 0.72016 0.67730 0.85773 0.90589 0.91168 0.09139 0.18022 0.24230 1.17430 0.81409 0.72007 0.66635 0.85994 0.89970 0.89378 0.09642 0.20279 0.19420 1.17443 0.81378 0.75244 0.45111 0.87984 0.91970 0.77401 -0.12991 -0.17371 0.18886 1.17441 0.81398 0.74260 0.60378 0.89671 0.92836 0.76814 0.14936 0.12733 0.27134 1.17423 0.81419 0.71916 0.74820 0.92679 0.92331 0.85980 0.25098 0.25868 0.15820 1.17424 0.81419 0.72071 0.74312 0.92359 0.91296 0.87104 0.26232 0.23992 0.17183 1.17445 0.81397 0.74623 0.62804 0.89424 0.92640 0.75268 0.13441 0.08703 0.25091 1.17423 0.81407 0.72010 0.70598 0.87735 0.91744 0.89425 0.12531 0.24932 0.20146 1.17425 0.81415 0.72054 0.65719 0.86897 0.87540 0.93024 0.09704 0.13114 0.21387 1.17450 0.81400 0.74686 0.55437 0.67734 0.91409 0.93737 -0.02991 0.02597 0.15808 1.17444 0.81381 0.76871 0.41173 0.90958 0.86208 0.77768 0.03396 0.00286 0.19405 1.17416 0.81429 0.72295 0.71994 0.89330 0.92975 0.91992 0.17363 0.22587 0.21330 1.17469 0.81403 0.81303 0.22387 0.87404 0.78680 0.76284 0.04272 0.09702 0.12464 1.17417 0.81432 0.72672 0.71662 0.87022 0.94317 0.93117 0.15858 0.21517 0.21401 0.51478 0.28639 0.51849 0.23322 0.51512 0.26604 0.51832 0.25928 0.51720 0.26741 0.51401 0.28651 0.51283 0.24717 0.51332 0.27116 0.51010 0.27521 0.51359 0.26326 0.50876 0.26383 0.51363 0.27610 0.51632 0.26155 0.51596 0.27048 0.50966 0.24667 0.51508 0.25966 0.51244 0.26402 0.51225 0.26077 0.51275 0.26464 0.51436 0.26013 0.51563 0.24628 0.51288 0.23361 0.51024 0.27161 0.51307 0.26920 0.51295 0.26982 0.51231 0.23687 0.50481 0.21964 0.50491 0.25702 0.50838 0.25764 0.48585 0.14732 0.50471 0.24812 0.50277 0.25096 0.50537 0.25040 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 O 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 -0.271663 -0.434111 -0.251245 -0.111855 -0.099029 -0.195564 -0.164681 0.297180 0.279461 -0.549512 -0.521687 -0.493653 0.479108 -0.575069 -0.521650 0.349441 -0.476003 -0.833542 -0.833918 -0.408357 -0.679519 -0.482787 0.027324 0.051087 -0.787103 0.286321 -0.764165 0.198834 0.248284 0.218833 0.222399 0.215391 0.199481 0.240008 0.215523 0.214693 0.223153 0.227418 0.210272 0.222130 0.213566 0.243670 0.225256 0.223535 0.226986 0.222611 0.225512 0.238088 0.253502 0.218151 0.217738 0.217228 0.250819 0.275557 0.238070 0.233981 0.366830 0.247170 0.246267 0.244232 0.00000 3.70963900e-01 -3.89225222e-01 -4.79490070e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9429 -0.9893 -1.2187 1.8312 -163.2325 -155.2445 -165.3667 11.6859 8.8232 -2.9061 -1.9513 6.0368 -4.0854 11.6859 8.8232 -2.9061 -78.0597 -16.1217 8.7554 65.8197 -50.3728 -57.8128 5.5008 -0.2142 2.8974 26.7320 -16770.5922 -1798.7245 -810.6883 397.7311 229.2288 -227.2097 -14.2553 -181.6328 -3.2035 -3104.5240 -3200.2612 -471.2672 -118.6365 -37.0874 21.8643 0 -1175.0596871 3.666E-9 8.534E-6 -1.4507542,4.4881829,-3.0374287,8.6882115,6.5598239,-2.1606105 C01 [X(C23H33N1O3)] 0.3709639 -0.3892252 -0.4794901 @ 0.000038170 0.000009150 0.000016034 -0.000002736 0.000007155 0.000006859 -0.000000578 0.000008047 0.000007946 -0.000005849 -0.000012880 -0.000021870 0.000003425 -0.000001578 0.000001157 0.000002108 -0.000001542 0.000002881 -0.000001930 0.000000313 0.000003207 -0.000002292 0.000002644 -0.000009639 0.000003299 -0.000002172 -0.000005000 -0.000003394 -0.000000993 -0.000011063 0.000002148 -0.000007751 -0.000001045 -0.000001215 -0.000001137 0.000007665 -0.000003960 0.000008607 0.000004042 -0.000002689 -0.000004247 0.000009564 -0.000003893 -0.000004104 -0.000004886 0.000005904 -0.000005765 0.000016966 0.000000652 0.000000742 0.000006913 -0.000001377 0.000004488 -0.000007575 0.000000589 0.000005134 -0.000001686 -0.000003519 -0.000008726 0.000006283 0.000020308 0.000016668 -0.000000250 0.000005657 -0.000000299 -0.000006332 -0.000051436 -0.000012284 -0.000017164 0.000005785 0.000008929 -0.000011372 0.000005491 -0.000007878 -0.000017027 -0.000010535 -0.000024455 -0.000005782 0.000004844 0.000003453 -0.000002040 0.000000117 -0.000004479 0.000002085 -0.000001438 0.000008799 0.000003611 0.000001148 -0.000002863 0.000005986 0.000000229 0.000003008 -0.000009582 -0.000002674 -0.000001252 -0.000007264 0.000002365 -0.000006705 -0.000005880 -0.000001820 0.000000437 -0.000009471 -0.000001408 0.000004269 0.000014071 0.000003219 -0.000004751 0.000012316 0.000000113 -0.000000644 0.000011571 -0.000000222 0.000004355 0.000009161 -0.000000532 -0.000005176 -0.000006079 0.000001855 -0.000002612 -0.000009306 -0.000001094 0.000000500 0.000010882 0.000002000 0.000003674 -0.000006484 0.000000036 0.000007409 0.000000055 -0.000000199 0.000008414 0.000003176 0.000000094 0.000010535 -0.000000691 0.000001408 0.000005468 -0.000008108 -0.000000706 0.000010293 -0.000003455 -0.000006560 -0.000003137 0.000008342 0.000001031 -0.000000406 0.000008885 -0.000002006 0.000005437 0.000002187 -0.000000313 0.000006606 -0.000005567 -0.000000818 -0.000002436 -0.000006830 0.000001916 -0.000006832 0.000004502 0.000004517 -0.000006486 0.000005824 -0.000007843 -0.000009703 0.000008624 0.000009449 -0.000016744 0.000005037 -0.000001626 -0.000003599 -0.000018512 0.000002095 0.000005277 0.000003993 0.000000041 0.000013012 0.000005628 -0.000005355 0.000000813 0.000004514 338.25099999999975 AuxInfo=1/0/N:25,27,19,18,17,12,20,14,22,10,15,11,21,24,26,13,23,6,16,7,5,9,8,4,3,2,1/CRV:5.3,7.3,14.3,15.3,16.3,19.3,24.2,25.1/rA:60OOO1N2CCCCCCCCC3CCC3C3CCC3CCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s6;s7;s5;s5;s8s10;s6;s9;s7;s9;s8;s12s13;s8;s9;s14s16;s13;s15;s1s21s22;s4s16;s24;s1s3;s26;s5;s6;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s22;s23;s25;s25;s25;s2;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000099458 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C23H33NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.25099999999975 0 1 AuxInfo=1/0/N:25,27,19,18,17,12,20,14,22,10,15,11,21,24,26,13,23,6,16,7,5,9,8,4,3,2,1/CRV:5.3,7.3,14.3,15.3,16.3,19.3,24.2,25.1/rA:60OOO1N2CCCCCCCCC3CCC3C3CCC3CCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s6;s7;s5;s5;s8s10;s6;s9;s7;s9;s8;s12s13;s8;s9;s14s16;s13;s15;s1s21s22;s4s16;s24;s1s3;s26;s5;s6;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s22;s23;s25;s25;s25;s2;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20943.inp" -scrdir="/scratch/" chk=000099458-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 000099458 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 16 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 15.9949146 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 0 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| 0.000099 0.000026 0.142296 0.020349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.266112e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2552.1562044292 336 780 336 101 101 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 C23H33NO3 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 0 338.25099999999975 AuxInfo=1/0/N:25,27,19,18,17,12,20,14,22,10,15,11,21,24,26,13,23,6,16,7,5,9,8,4,3,2,1/CRV:5.3,7.3,14.3,15.3,16.3,19.3,24.2,25.1/rA:60OOO1N2CCCCCCCCC3CCC3C3CCC3CCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s6;s7;s5;s5;s8s10;s6;s9;s7;s9;s8;s12s13;s8;s9;s14s16;s13;s15;s1s21s22;s4s16;s24;s1s3;s26;s5;s6;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s22;s23;s25;s25;s25;s2;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5843182 0.0705513 0.0663739 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= 21104 LenP2D= 64700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.49D-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= 303 304 305 307 308 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1174.47500186148 -1174.50295980494 -0.027957943462 -1174.82563134572 -0.322671540783 -1173.69177753747 1.133853808250 -1174.94520129650 -1.253423759028 -1175.04779962620 -0.102598329697 -1175.05662344665 -0.008823820456 -1175.05914154969 -0.002518103040 -1175.05937598710 -0.000234437406 -1175.05940213577 -0.000026148677 -1175.05967369457 -0.000271558792 -1175.05970728308 -0.000033588512 -1175.05969742057 0.000009862506 -1175.05970798616 -0.000010565591 -1175.05970848369 -0.000000497529 -1175.05970848953 -0.000000005843 -1175.05970848982 -0.000000000283 -1175.05970849002 -0.000000000207 -1175.05970849007 -0.000000000045 -1175.05970849 19 1.169059740198e+03 -7.841046217284e+03 2.944770564167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361954 IEndB= 361954 NGot= 939524096 MDV= 939292015 LenX= 939292015 LenY= 939178678 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= 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= 939523156 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 970000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 5.88D+02 1.62D+01. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 2.90D+02 3.97D+00. 180 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 6.38D-01 5.75D-02. 180 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 3.00D-04 1.38D-03. 95 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 2.48D-08 6.92D-06. 12 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 1.97D-12 1.06D-07. 1 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 2.48D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 831 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.332 9.564 267.620 7.973 -5.696 181.949 439.440 34.490 593.922 14.622 -30.698 342.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11616.200S 2017-06-28T10:21:01.000+02:00 -18.79613 -18.79607 -18.75363 -14.04185 -10.02453 -9.95278 -9.94415 -9.91305 -9.90862 -9.90626 -9.90421 -9.90276 -9.89859 -9.89603 -9.89485 -9.89463 -9.89385 -9.89374 -9.89316 -9.89237 -9.89207 -9.89079 -9.88871 -9.88260 -9.88097 -9.87790 -9.87359 -0.99792 -0.97333 -0.92201 -0.80577 -0.78347 -0.76930 -0.73349 -0.71004 -0.69916 -0.68390 -0.67368 -0.66025 -0.65136 -0.63628 -0.62076 -0.60936 -0.59684 -0.57097 -0.55294 -0.53745 -0.53242 -0.51217 -0.50098 -0.49449 -0.47911 -0.45275 -0.44341 -0.43615 -0.43154 -0.42484 -0.42132 -0.41802 -0.40579 -0.40449 -0.40070 -0.39426 -0.38798 -0.38595 -0.38129 -0.37738 -0.37058 -0.36388 -0.36225 -0.35808 -0.35145 -0.34642 -0.34299 -0.33772 -0.33508 -0.33265 -0.33021 -0.32755 -0.32479 -0.32137 -0.31826 -0.31501 -0.30764 -0.30424 -0.29641 -0.29130 -0.28577 -0.28136 -0.27843 -0.27535 -0.26820 -0.26010 -0.25096 -0.24453 -0.23959 -0.23560 -0.22106 -0.21936 -0.19935 -0.19112 -0.06757 -0.03965 -0.01044 0.01916 0.03071 0.05799 0.07199 0.07635 0.08507 0.08764 0.09251 0.09658 0.10065 0.10439 0.10918 0.11354 0.11453 0.12177 0.12342 0.12739 0.13032 0.13295 0.13390 0.13687 0.13801 0.14082 0.14368 0.14993 0.15148 0.15734 0.15810 0.16121 0.16292 0.16458 0.16966 0.17304 0.17567 0.17930 0.18040 0.18330 0.18823 0.19223 0.19511 0.19819 0.20109 0.20373 0.20873 0.21135 0.21571 0.22354 0.22521 0.22680 0.23159 0.24092 0.24578 0.24793 0.25101 0.25323 0.25608 0.26201 0.26303 0.26672 0.26747 0.27099 0.27576 0.27767 0.29097 0.29369 0.30262 0.30806 0.31851 0.32217 0.32625 0.32723 0.33225 0.34132 0.34435 0.34921 0.35417 0.35843 0.36494 0.36710 0.37754 0.38567 0.38728 0.38855 0.39778 0.40085 0.40279 0.40695 0.41337 0.42273 0.42412 0.43480 0.44186 0.44759 0.45223 0.45945 0.46407 0.46838 0.47113 0.47440 0.48161 0.49271 0.49751 0.50667 0.50704 0.51641 0.52091 0.52644 0.53159 0.53766 0.54569 0.55445 0.55978 0.56748 0.57096 0.58026 0.58240 0.59562 0.59970 0.60622 0.61533 0.62217 0.62698 0.63533 0.64437 0.65111 0.67229 0.68540 0.69406 0.71084 0.71361 0.71974 0.72840 0.74896 0.76435 0.77397 0.80314 0.81651 0.84066 0.84659 0.85165 0.86335 0.87217 0.88335 0.89110 0.90135 0.90256 0.91243 0.92251 0.92929 0.93998 0.94639 0.95819 0.96724 0.97894 0.98762 0.99875 1.01554 1.02398 1.02599 1.03380 1.04587 1.04772 1.06847 1.07750 1.08075 1.08551 1.09287 1.09830 1.10331 1.11440 1.11537 1.12773 1.14329 1.15064 1.16782 1.17288 1.17562 1.18488 1.19044 1.20370 1.21548 1.22915 1.23797 1.24371 1.26561 1.27774 1.29444 1.30657 1.31893 1.33237 1.33365 1.34532 1.37269 1.40235 1.42432 1.44789 1.46833 1.48306 1.48829 1.52217 1.62454 1.64291 1.66147 1.66788 1.78782 22.37526 22.40057 22.47269 22.54030 22.57963 22.60453 22.61175 22.61431 22.62219 22.63266 22.64881 22.65630 22.66088 22.67229 22.68578 22.70100 22.71473 22.72501 22.74992 22.76848 22.78493 22.78807 22.80404 31.49897 41.45406 41.52933 41.53651 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 O 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 -0.271683 -0.434111 -0.251253 -0.111856 -0.099083 -0.195610 -0.164672 0.297012 0.279556 -0.549425 -0.521615 -0.493655 0.479107 -0.575030 -0.521734 0.349579 -0.476023 -0.833522 -0.834004 -0.408363 -0.679550 -0.482808 0.027409 0.051044 -0.787095 0.286329 -0.764161 0.198803 0.248314 0.218827 0.222384 0.215385 0.199467 0.240006 0.215528 0.214694 0.223146 0.227404 0.210299 0.222147 0.213573 0.243676 0.225261 0.223536 0.227008 0.222623 0.225531 0.238073 0.253492 0.218158 0.217747 0.217235 0.250799 0.275559 0.238070 0.233973 0.366831 0.247169 0.246265 0.244232 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.271683 -0.067280 -0.251253 -0.111856 0.099720 0.052704 0.054156 0.297012 0.279556 -0.111656 -0.082141 -0.063433 0.479107 -0.124479 -0.089288 0.349579 -0.262450 -0.141050 -0.158843 -0.170290 -0.207900 -0.047826 0.278208 0.051044 -0.039493 0.286329 -0.026494 0.00000 -3.61090766e-01 -3.85095016e-01 4.90165743e-01 3.40332366e+02 9.56357029e+00 2.67619962e+02 7.97269904e+00 -5.69617397e+00 1.81948956e+02 -8.7800 -1.8666 -0.0005 -0.0001 0.0008 3.4958 21.7660 25.1229 36.0592 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 21.7233 24.7561 36.0344 40.1147 49.5838 55.0446 65.7397 69.9214 85.2700 91.2533 145.8583 150.6307 158.6112 178.2515 190.6135 213.5731 227.2796 232.3537 235.5786 246.4070 272.4833 274.3542 289.1996 302.7667 305.3952 317.2112 327.6415 334.8776 344.0121 365.4527 385.6491 394.1248 413.5949 420.9316 434.9425 444.4458 449.5706 475.4223 494.3650 502.1261 526.6346 565.3880 573.8515 579.6750 595.3683 607.7732 629.6358 656.2467 680.0473 694.7221 709.5302 733.7434 796.3653 805.4657 816.1506 825.0175 832.4588 838.4407 854.3853 857.8561 887.3013 893.8514 913.3650 922.9889 936.9466 939.9998 956.2763 961.5101 975.8168 987.1231 992.4586 995.5266 999.2598 1007.0701 1020.1717 1027.4889 1036.5791 1038.4840 1041.6431 1051.2897 1073.6177 1078.2418 1098.1619 1116.1153 1126.5832 1131.2428 1134.1019 1139.3379 1143.6993 1159.7337 1177.3945 1183.9877 1189.6265 1199.2459 1205.5105 1222.5688 1230.8007 1240.4704 1249.9873 1254.2991 1261.1039 1270.4322 1276.4537 1282.0582 1291.7682 1296.5296 1311.9637 1322.4686 1325.2515 1328.7922 1335.7706 1339.6221 1343.0568 1346.8623 1353.3420 1365.3809 1369.4367 1374.8385 1381.4204 1383.5479 1386.5448 1388.3459 1453.5678 1455.3518 1455.7500 1456.9878 1460.3741 1461.0518 1461.6599 1462.4255 1470.6411 1474.4492 1474.4826 1482.8345 1484.7532 1488.9423 1493.9744 1559.5510 1593.5865 1642.9974 1683.2610 2915.6379 2919.9275 2927.3891 2944.1679 2964.4878 2966.7263 2973.7356 2975.6622 2982.5599 2985.1396 2991.6008 2992.8553 2996.6318 2999.0136 3005.2691 3017.9413 3030.4604 3036.7512 3043.2502 3053.9897 3060.1154 3062.6069 3074.7690 3076.9472 3077.0360 3078.8253 3085.4850 3087.2372 3096.8012 3127.0654 3139.8068 3151.9817 3572.9512 4.4135 1.2618 2.4740 1.4933 3.4679 3.9485 3.2744 2.7914 4.5253 3.5871 2.8426 3.1884 4.2835 5.1354 1.3174 2.0583 1.7823 2.6990 2.7159 2.3240 2.3075 3.0560 2.3405 3.2129 2.6364 2.8280 2.8804 2.8398 2.8863 2.9545 2.6799 3.4880 1.3721 3.2723 3.8447 2.7018 2.7612 3.0465 3.1544 2.4294 2.5790 3.2117 3.3757 3.3762 3.6016 3.4823 3.4582 3.6854 3.0335 3.6542 3.1516 2.8692 1.7805 1.9735 1.6860 1.8127 2.1769 2.5965 3.4521 3.2141 1.8253 2.1210 1.9516 2.0884 2.0816 2.1678 1.9850 2.1732 1.9862 2.2786 2.0218 2.0741 2.0438 2.0778 2.0079 1.8419 1.6171 1.7240 1.6592 2.1477 2.4111 2.7825 1.6161 1.6850 1.5841 2.1615 1.8573 1.9391 2.2786 1.9039 2.1994 1.8278 2.3838 1.8822 3.5684 1.8438 1.5914 1.4477 1.5456 1.3405 1.5256 1.4731 1.3063 1.5093 1.3296 1.4196 1.3582 1.4445 1.3685 1.5016 1.3613 1.3490 1.4217 1.6975 1.4634 2.2917 1.6494 1.5926 1.2255 1.2575 1.3404 1.2606 1.0605 1.0892 1.0519 1.0911 1.0852 1.0973 1.0764 1.0752 1.0874 1.0573 1.0828 1.0760 1.0603 1.0569 1.0636 5.2453 7.0879 9.4236 7.8084 1.0816 1.0798 1.0667 1.0678 1.0654 1.0629 1.0722 1.0749 1.0385 1.0372 1.0595 1.0392 1.0617 1.0908 1.0378 1.0847 1.0926 1.0968 1.0978 1.0978 1.1007 1.0970 1.0989 1.0978 1.0959 1.0979 1.0986 1.0904 1.0952 1.0986 1.1018 1.0944 1.0673 0.0012 0.0005 0.0019 0.0014 0.0050 0.0070 0.0083 0.0080 0.0194 0.0176 0.0356 0.0426 0.0635 0.0961 0.0282 0.0553 0.0542 0.0859 0.0888 0.0831 0.1009 0.1355 0.1153 0.1735 0.1449 0.1677 0.1822 0.1876 0.2013 0.2325 0.2348 0.3192 0.1383 0.3416 0.4285 0.3144 0.3288 0.4057 0.4542 0.3609 0.4214 0.6049 0.6550 0.6684 0.7522 0.7579 0.8078 0.9351 0.8266 1.0391 0.9348 0.9101 0.6653 0.7544 0.6617 0.7269 0.8888 1.0754 1.4847 1.3936 0.8467 0.9984 0.9592 1.0482 1.0767 1.1286 1.0695 1.1837 1.1143 1.3081 1.1733 1.2111 1.2024 1.2416 1.2312 1.1457 1.0237 1.0954 1.0607 1.3985 1.6374 1.9060 1.1483 1.2367 1.1846 1.6298 1.4075 1.4830 1.7561 1.5087 1.7964 1.5096 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