Gaussian 09 GINC-KIMIK2072 CBGUSER 000256425 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.2307999999998 0 1 AuxInfo=1/0/N:23,18,17,20,22,19,13,15,10,12,16,9,14,21,4,6,3,11,7,5,8,2,1/rA:60ONCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s1s5;s5;s6s9;s2s7;s3;s4;s8s12;s11s13;s7;s5;s7;s16;s8;s2s19;s2;s22;s3;s4;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s1;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26826.inp" -scrdir="/scratch/" chk=000256425.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256425 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 14 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 23 8 55 11 21 22 4 5 12 24 6 13 25 8 9 17 7 10 26 11 16 18 14 20 10 27 28 29 30 15 31 14 32 33 15 34 35 36 37 38 39 19 40 41 42 43 44 45 46 47 21 48 49 50 51 52 53 54 23 56 57 58 59 60 1.4421 0.9723 1.5067 1.5018 1.4934 1.5357 1.562 1.539 1.1203 1.5565 1.5373 1.1188 1.5745 1.5378 1.5369 1.565 1.5448 1.1177 1.5736 1.5521 1.5353 1.5541 1.5271 1.5402 1.1057 1.1042 1.1074 1.1064 1.5422 1.1227 1.5429 1.1004 1.1031 1.5319 1.1064 1.1064 1.1066 1.1002 1.1063 1.1073 1.5309 1.1057 1.1057 1.0937 1.0964 1.0978 1.0928 1.0996 1.0955 1.5352 1.1088 1.1052 1.0948 1.0941 1.0982 1.1115 1.1116 1.5322 1.1132 1.1137 1.095 1.0955 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 8 11 11 21 4 4 4 5 5 12 3 3 3 6 6 13 3 3 3 8 8 9 4 4 4 7 7 10 6 6 6 11 11 16 1 1 1 5 5 14 5 5 5 10 10 27 6 6 6 9 9 29 2 2 2 7 7 15 3 3 3 14 14 32 4 4 4 15 15 34 8 8 8 12 12 36 11 11 11 13 13 38 7 7 7 19 19 40 5 5 5 42 42 43 7 7 7 45 45 46 16 16 16 21 21 48 8 8 8 50 50 51 2 2 2 19 19 53 2 2 2 23 23 56 22 22 22 58 58 59 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 55 21 22 22 5 12 24 12 24 24 6 13 25 13 25 25 8 9 17 9 17 17 7 10 26 10 26 26 11 16 18 16 18 18 5 14 20 14 20 20 10 27 28 27 28 28 9 29 30 29 30 30 7 15 31 15 31 31 14 32 33 32 33 33 15 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 19 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 21 48 49 48 49 49 50 51 52 51 52 52 19 53 54 53 54 54 23 56 57 56 57 57 58 59 60 59 60 60 111.1754 110.49 114.4032 110.2551 111.0519 118.7506 107.4022 104.0273 107.9996 107.1489 107.9352 111.4262 109.5056 110.7098 108.7043 108.5182 100.6896 107.3582 113.1618 117.5341 108.1364 109.8148 110.8756 111.1135 107.6189 112.0211 107.5038 107.4792 107.3397 109.1265 111.2342 107.7219 111.4699 109.8373 111.7141 103.7984 107.7131 104.9734 114.9541 113.1774 110.2183 110.644 110.6839 109.4177 109.6932 106.0965 113.3071 109.673 109.5396 109.3478 108.9032 105.7929 109.2275 111.3115 110.3556 110.3137 107.5677 107.9885 104.4674 111.884 111.2946 111.6923 111.0538 106.5532 111.3416 109.7 110.2734 109.564 110.0372 105.7717 107.2694 109.0204 111.4238 111.5405 111.5679 106.045 110.5396 110.6846 109.8613 109.332 110.6185 105.7016 111.346 109.9131 110.0419 109.8695 109.5868 105.9404 111.5057 111.5393 111.385 107.8362 106.7764 107.5645 111.8955 110.4765 111.6538 107.804 107.8557 106.9394 111.1776 109.7785 110.3161 109.4742 109.6775 106.2947 111.771 112.1822 110.2456 107.9317 107.6338 106.8433 110.0381 107.8936 112.607 109.4921 109.8295 106.8782 116.7477 107.5436 107.0444 109.7555 109.6011 105.5429 111.8719 111.8073 110.9088 107.3173 107.3135 107.3781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 55 55 55 21 21 21 22 22 22 11 11 11 22 22 22 11 11 11 21 21 21 5 5 5 12 12 12 24 24 24 4 4 4 12 12 12 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 13 13 13 25 25 25 3 3 3 6 6 6 25 25 25 3 3 3 9 9 9 17 17 17 3 3 3 8 8 8 17 17 17 3 3 3 8 8 8 9 9 9 4 4 4 10 10 10 26 26 26 4 4 4 7 7 7 26 26 26 6 6 6 16 16 16 18 18 18 6 6 6 11 11 11 18 18 18 6 6 6 11 11 11 16 16 16 1 1 1 5 5 5 20 20 20 1 1 1 5 5 5 14 14 14 5 5 5 27 27 27 28 28 28 2 2 2 7 7 7 31 31 31 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 7 7 7 40 40 40 41 41 41 16 16 16 48 48 48 49 49 49 2 2 2 56 56 56 57 57 57 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 8 8 8 11 11 11 11 11 11 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 5 14 20 7 15 31 7 15 31 19 53 54 19 53 54 23 56 57 23 56 57 6 13 25 6 13 25 6 13 25 8 9 17 8 9 17 8 9 17 14 32 33 14 32 33 14 32 33 7 10 26 7 10 26 7 10 26 15 34 35 15 34 35 15 34 35 1 14 20 1 14 20 1 14 20 10 27 28 10 27 28 10 27 28 42 43 44 42 43 44 42 43 44 11 16 18 11 16 18 11 16 18 9 29 30 9 29 30 9 29 30 2 15 31 2 15 31 2 15 31 19 40 41 19 40 41 19 40 41 45 46 47 45 46 47 45 46 47 12 36 37 12 36 37 12 36 37 50 51 52 50 51 52 50 51 52 6 29 30 6 29 30 6 29 30 13 38 39 13 38 39 13 38 39 8 36 37 8 36 37 8 36 37 11 38 39 11 38 39 11 38 39 21 48 49 21 48 49 21 48 49 2 53 54 2 53 54 2 53 54 58 59 60 58 59 60 58 59 60 -62.213 -174.8054 64.9373 63.2059 -174.7401 -54.8516 -171.6681 -49.614 70.2744 -60.657 179.9374 62.2315 171.8958 52.4902 -65.2157 -60.2573 63.5432 176.5513 64.9925 -171.207 -58.1989 62.2057 -176.038 -55.974 -177.3029 -55.5466 64.5173 -55.6749 66.0814 -173.8547 172.1393 -64.3638 56.9695 43.2807 166.7776 -71.8891 -70.3432 53.1536 174.4869 -159.7837 79.2185 -39.8655 -35.7705 -156.7683 84.1477 78.4607 -42.5371 -161.6211 179.6485 -55.0813 62.3349 57.4502 -177.2797 -59.8634 -61.6592 63.611 -178.9728 -175.6893 62.8603 -53.2454 -55.5558 -177.0063 66.888 63.6658 -57.7846 -173.8903 -146.138 -34.2833 90.7334 97.707 -150.4384 -25.4216 -27.2545 84.6002 -150.3831 58.4337 -62.7207 179.9608 170.8986 49.7441 -67.5744 -64.9784 173.8671 56.5487 -169.6435 -49.016 71.1818 79.7206 -159.6518 -39.454 -49.7052 70.9223 -168.8798 -58.8801 -175.3547 63.3069 176.3619 59.8873 -61.4511 58.504 -57.9706 -179.309 52.965 -69.5232 174.782 177.5911 55.103 -60.5919 -64.5364 172.9755 57.2807 -177.2295 60.1177 -57.4384 -59.834 177.5132 59.9571 60.7303 -61.9225 -179.4786 172.5007 50.5162 -65.7844 56.2698 -65.7146 177.9847 -65.3157 172.6999 56.3992 73.0236 -166.8549 -47.9814 -167.2138 -47.0922 71.7812 -47.8985 72.2231 -168.9034 130.6859 9.7643 -106.9354 13.296 -107.6256 135.6747 -112.8304 126.2481 9.5483 173.3532 -65.2562 53.6845 -61.4068 59.9837 178.9244 59.205 -179.4045 -60.4638 -54.9371 67.7314 -177.1092 66.9465 -170.385 -55.2257 -177.0511 -54.3827 60.7767 178.6902 57.4026 -58.954 -59.887 178.8254 62.4688 57.4091 -63.8785 179.7649 13.658 132.9742 -108.631 134.7831 -105.9007 12.4941 -106.4218 12.8945 131.2892 57.0079 179.0935 -64.9034 178.5376 -59.3769 56.6263 -65.572 56.5136 172.5167 -55.2967 65.9858 -177.2012 66.713 -172.0045 -55.1915 -177.2756 -55.9931 60.8199 56.1474 174.5738 -68.3584 -65.3131 53.1133 170.1811 178.4224 -63.1511 53.9167 -61.511 58.893 178.7103 175.8281 -63.7679 56.0494 60.3526 -179.2434 -59.426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 360 360 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 111279 LenC2= 20143 LenP2D= 62950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.35D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00248 0.00289 0.00342 0.00417 0.00452 0.00482 0.00520 0.00540 0.00573 0.00671 0.00782 0.00883 0.01071 0.01330 0.01398 0.01547 0.01826 0.01986 0.02433 0.02553 0.02865 0.02995 0.03464 0.03579 0.03761 0.03852 0.03918 0.04049 0.04208 0.04226 0.04255 0.04466 0.04633 0.04689 0.04713 0.04758 0.04825 0.04894 0.04939 0.04979 0.05054 0.05122 0.05179 0.05260 0.05324 0.05342 0.05352 0.05406 0.05428 0.05503 0.05519 0.05584 0.05593 0.05605 0.05631 0.05722 0.05757 0.05785 0.05910 0.06024 0.06550 0.06950 0.07172 0.07275 0.07403 0.07440 0.07719 0.07895 0.07959 0.08062 0.08157 0.08281 0.08288 0.08339 0.08344 0.08964 0.09603 0.09865 0.10014 0.10723 0.11127 0.11860 0.12004 0.12553 0.12941 0.13347 0.13783 0.13992 0.14696 0.15229 0.15743 0.15893 0.15963 0.15998 0.16000 0.16000 0.16000 0.16000 0.16011 0.16025 0.16074 0.16286 0.16397 0.16463 0.17217 0.17767 0.18532 0.19406 0.20011 0.20479 0.20923 0.21497 0.21718 0.23871 0.25660 0.26120 0.26320 0.26590 0.27232 0.27684 0.27732 0.27909 0.28087 0.28205 0.28369 0.28643 0.28656 0.28895 0.28959 0.29241 0.29488 0.29679 0.30599 0.31355 0.31557 0.31824 0.31988 0.32122 0.32339 0.32391 0.32479 0.32538 0.32672 0.32791 0.32912 0.32928 0.32940 0.32981 0.33001 0.33050 0.33059 0.33063 0.33086 0.33158 0.33273 0.33295 0.33577 0.33655 0.33705 0.33799 0.33914 0.33941 0.34096 0.34229 0.34269 0.34285 0.34322 0.34375 0.34459 0.34567 0.35132 0.38785 0.52530 RFO step: Lambda=-4.85773104D-07. 1 2 3 0.00133083 0.00000194 0.00000000 0.00000178 0.00000051 0.00000051 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 A124 A125 A126 A127 A128 A129 A130 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 2.80862 1.87444 2.82109 2.80233 2.80678 2.91430 2.95271 2.92974 2.10624 2.95500 2.91953 2.09658 2.99345 2.92595 2.93787 2.97712 2.94129 2.11132 2.98970 2.94852 2.93463 2.95886 2.91853 2.93799 2.09515 2.09872 2.09130 2.09002 2.91916 2.12884 2.95616 2.08708 2.09158 2.91816 2.09254 2.10112 2.08534 2.08755 2.08959 2.09312 2.91615 2.10149 2.09026 2.08696 2.08345 2.08388 2.08939 2.08539 2.08646 2.90670 2.08955 2.09354 2.08822 2.09222 2.08718 2.09176 2.12048 2.94018 2.08707 2.09383 2.08836 2.08919 2.09036 1.89137 1.94287 2.04126 1.96148 1.98124 2.07910 1.84876 1.81162 1.86094 1.86989 1.90395 1.95166 1.89247 1.92669 1.90639 1.88187 1.75708 1.88416 1.96160 2.05035 1.89034 1.91677 1.96461 1.94894 1.84655 1.98080 1.84997 1.86162 1.87987 1.91116 1.95728 1.87060 1.93154 1.91115 1.97575 1.85018 1.87921 1.80516 1.99471 1.95416 1.94205 1.91659 1.93943 1.88829 1.90765 1.86764 1.97118 1.91653 1.91326 1.91519 1.88731 1.85665 1.92584 1.97332 1.91186 1.93798 1.84254 1.86659 1.81820 1.96000 1.92683 1.95546 1.93724 1.86748 1.96741 1.91879 1.89846 1.91228 1.90320 1.86051 1.87313 1.88922 1.92644 1.95756 1.94886 1.86832 1.93568 1.92943 1.91287 1.89246 1.92859 1.86346 1.96302 1.89710 1.92447 1.90145 1.90927 1.86581 1.92393 1.95201 1.95297 1.88253 1.86149 1.88723 1.93833 1.91260 1.96197 1.89228 1.87717 1.87918 1.92764 1.92476 1.92127 1.90581 1.91001 1.87347 1.95731 1.95083 1.90193 1.88015 1.88673 1.88449 1.93460 1.89214 1.94805 1.92391 1.89232 1.87195 2.03906 1.89785 1.86317 1.90753 1.89744 1.84938 1.94782 1.94862 1.91960 1.88402 1.87998 1.88114 -1.24350 3.07279 0.97863 1.09125 -3.00979 -0.92999 -2.90421 -0.72206 1.35775 -1.05804 3.11129 1.05328 2.89703 0.78317 -1.27484 -1.11750 1.05078 3.03894 1.16160 -2.95331 -0.96515 1.01536 -3.13167 -1.05912 -3.12635 -0.99020 1.08236 -1.02066 1.11549 -3.09515 3.07680 -1.04769 1.06883 0.79390 2.95259 -1.21407 -1.17751 0.98119 3.09771 -2.81971 1.34359 -0.73888 -0.59642 -2.71630 1.48441 1.36851 -0.75137 -2.83385 3.11148 -0.91995 1.09874 0.96038 -3.07105 -1.05236 -1.10593 1.14582 -3.11867 -3.05370 1.09046 -0.94071 -0.93060 -3.06962 1.18240 1.15065 -0.98837 -3.01954 -2.67199 -0.67786 1.45111 1.57186 -2.71719 -0.58822 -0.61115 1.38298 -2.77124 0.98206 -1.10811 3.11219 2.95127 0.86109 -1.20179 -1.16209 3.03092 0.96803 -3.10230 -1.00803 1.11245 1.25539 -2.93352 -0.81305 -1.00454 1.08973 -3.07299 -0.99514 -3.02373 1.13423 3.05293 1.02433 -1.10089 1.01554 -1.01305 -3.13828 0.91723 -1.22653 3.02288 -3.12276 1.01665 -1.01711 -1.09221 3.04721 1.01344 -3.06362 1.01742 -0.99941 -1.00862 3.07242 1.05559 1.07434 -1.12781 3.13855 2.98387 0.87685 -1.16311 0.94940 -1.15761 3.08562 -1.14661 3.02956 0.98960 1.37095 -2.82204 -0.73316 -2.81262 -0.72242 1.36645 -0.75428 1.33591 -2.85839 2.40797 0.29168 -1.74781 0.32522 -1.79107 2.45263 -1.83068 2.33622 0.29673 3.08643 -1.08318 0.99822 -0.98569 1.12788 -3.07391 1.05941 -3.11021 -1.02881 -0.95723 1.18728 -3.07761 1.14966 -2.98901 -0.97071 -3.10567 -0.96116 1.05713 3.08861 0.98889 -1.06050 -1.01901 -3.11873 1.11506 0.98286 -1.11686 3.11694 0.16136 2.23409 -1.95198 2.28425 -1.92620 0.17091 -1.91238 0.16035 2.25746 0.97252 3.09408 -1.15238 3.11520 -1.04643 0.99030 -1.13777 0.98378 3.02051 -0.94412 1.16400 -3.05520 1.16040 -3.01467 -0.95069 -3.08889 -0.98077 1.08321 0.96660 3.06160 -1.17734 -1.15279 0.94221 2.98646 3.08439 -1.10381 0.94045 -1.05647 1.05383 3.14126 3.06337 -1.10951 0.97791 1.05227 -3.12061 -1.03318 -0.00008 0.00008 0.00008 0.00007 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0.16116 2.23389 -1.95182 2.28446 -1.92600 0.17147 -1.91217 0.16056 2.25803 0.97205 3.09341 -1.15292 3.11491 -1.04692 0.98994 -1.13808 0.98328 3.02013 -0.94404 1.16410 -3.05511 1.16040 -3.01464 -0.95067 -3.08859 -0.98045 1.08352 0.96675 3.06169 -1.17669 -1.15270 0.94225 2.98705 3.08433 -1.10391 0.94090 -1.05612 1.05474 -3.14130 3.06370 -1.10863 0.97851 1.05220 -3.12013 -1.03298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000021 0.009881 0.001331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.006144e-06 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 23 8 55 11 21 22 4 5 12 24 6 13 25 8 9 17 7 10 26 11 16 18 14 20 10 27 28 29 30 15 31 14 32 33 15 34 35 36 37 38 39 19 40 41 42 43 44 45 46 47 21 48 49 50 51 52 53 54 23 56 57 58 59 60 1.4863 0.9919 1.4929 1.4829 1.4853 1.5422 1.5625 1.5504 1.1146 1.5637 1.5449 1.1095 1.5841 1.5483 1.5547 1.5754 1.5565 1.1173 1.5821 1.5603 1.5529 1.5658 1.5444 1.5547 1.1087 1.1106 1.1067 1.106 1.5448 1.1265 1.5643 1.1044 1.1068 1.5442 1.1073 1.1119 1.1035 1.1047 1.1058 1.1076 1.5432 1.1121 1.1061 1.1044 1.1025 1.1027 1.1057 1.1035 1.1041 1.5382 1.1057 1.1079 1.105 1.1072 1.1045 1.1069 1.1221 1.5559 1.1044 1.108 1.1051 1.1055 1.1062 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 8 11 11 21 4 4 4 5 5 12 3 3 3 6 6 13 3 3 3 8 8 9 4 4 4 7 7 10 6 6 6 11 11 16 1 1 1 5 5 14 5 5 5 10 10 27 6 6 6 9 9 29 2 2 2 7 7 15 3 3 3 14 14 32 4 4 4 15 15 34 8 8 8 12 12 36 11 11 11 13 13 38 7 7 7 19 19 40 5 5 5 42 42 43 7 7 7 45 45 46 16 16 16 21 21 48 8 8 8 50 50 51 2 2 2 19 19 53 2 2 2 23 23 56 22 22 22 58 58 59 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 55 21 22 22 5 12 24 12 24 24 6 13 25 13 25 25 8 9 17 9 17 17 7 10 26 10 26 26 11 16 18 16 18 18 5 14 20 14 20 20 10 27 28 27 28 28 9 29 30 29 30 30 7 15 31 15 31 31 14 32 33 32 33 33 15 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 19 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 21 48 49 48 49 49 50 51 52 51 52 52 19 53 54 53 54 54 23 56 57 56 57 57 58 59 60 59 60 60 108.3673 111.318 116.9559 112.3844 113.5168 119.1239 105.9259 103.7984 106.6241 107.137 109.0883 111.8216 108.4304 110.3909 109.2283 107.8232 100.673 107.9542 112.3914 117.4767 108.3087 109.8227 112.5639 111.6659 105.7995 113.4916 105.9956 106.6632 107.7088 109.5016 112.1436 107.1774 110.6689 109.5011 113.2021 106.0076 107.671 103.4278 114.2885 111.9651 111.2715 109.8126 111.1213 108.1908 109.3003 107.0079 112.9403 109.8091 109.6217 109.7322 108.1349 106.3784 110.3424 113.0627 109.5415 111.0379 105.57 106.9479 104.1752 112.2996 110.3993 112.0396 110.9958 106.9987 112.7245 109.9383 108.774 109.5655 109.0452 106.5994 107.3225 108.2441 110.3767 112.16 111.6613 107.047 110.9063 110.5481 109.5996 108.4299 110.5 106.7686 112.4728 108.6957 110.264 108.9448 109.3932 106.9032 110.2328 111.842 111.8969 107.8609 106.6555 108.1301 111.0581 109.5842 112.4128 108.4196 107.5539 107.6692 110.4457 110.2809 110.0809 109.1946 109.4353 107.3421 112.1453 111.7745 108.9723 107.7246 108.1019 107.9736 110.8447 108.4116 111.6148 110.2321 108.4219 107.2549 116.8293 108.7386 106.7516 109.2932 108.7155 105.9614 111.6018 111.6477 109.9851 107.9466 107.715 107.7815 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 55 55 55 21 21 21 22 22 22 11 11 11 22 22 22 11 11 11 21 21 21 5 5 5 12 12 12 24 24 24 4 4 4 12 12 12 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 13 13 13 25 25 25 3 3 3 6 6 6 25 25 25 3 3 3 9 9 9 17 17 17 3 3 3 8 8 8 17 17 17 3 3 3 8 8 8 9 9 9 4 4 4 10 10 10 26 26 26 4 4 4 7 7 7 26 26 26 6 6 6 16 16 16 18 18 18 6 6 6 11 11 11 18 18 18 6 6 6 11 11 11 16 16 16 1 1 1 5 5 5 20 20 20 1 1 1 5 5 5 14 14 14 5 5 5 27 27 27 28 28 28 2 2 2 7 7 7 31 31 31 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 7 7 7 40 40 40 41 41 41 16 16 16 48 48 48 49 49 49 2 2 2 56 56 56 57 57 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 8 8 8 11 11 11 11 11 11 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 5 14 20 7 15 31 7 15 31 19 53 54 19 53 54 23 56 57 23 56 57 6 13 25 6 13 25 6 13 25 8 9 17 8 9 17 8 9 17 14 32 33 14 32 33 14 32 33 7 10 26 7 10 26 7 10 26 15 34 35 15 34 35 15 34 35 1 14 20 1 14 20 1 14 20 10 27 28 10 27 28 10 27 28 42 43 44 42 43 44 42 43 44 11 16 18 11 16 18 11 16 18 9 29 30 9 29 30 9 29 30 2 15 31 2 15 31 2 15 31 19 40 41 19 40 41 19 40 41 45 46 47 45 46 47 45 46 47 12 36 37 12 36 37 12 36 37 50 51 52 50 51 52 50 51 52 6 29 30 6 29 30 6 29 30 13 38 39 13 38 39 13 38 39 8 36 37 8 36 37 8 36 37 11 38 39 11 38 39 11 38 39 21 48 49 21 48 49 21 48 49 2 53 54 2 53 54 2 53 54 58 59 60 58 59 60 58 59 -71.2475 176.0579 56.0712 62.5239 -172.4481 -53.2843 -166.3988 -41.3707 77.7931 -60.6215 178.2638 60.3483 165.9873 44.8726 -73.0429 -64.0279 60.2051 174.1187 66.5546 -169.2124 -55.2989 58.1761 -179.4314 -60.6829 -179.1266 -56.7341 62.0144 -58.4797 63.9128 -177.3388 176.2877 -60.0283 61.2395 45.4869 169.171 -69.5613 -67.4662 56.2179 177.4856 -161.5576 76.9822 -42.3348 -34.1725 -155.6326 85.0504 78.4098 -43.0504 -162.3674 178.2745 -52.7093 62.953 55.0258 -175.9581 -60.2958 -63.3653 65.6509 -178.6868 -174.9642 62.4785 -53.8986 -53.3193 -175.8765 67.7464 65.9276 -56.6297 -173.0068 -153.0939 -38.8387 83.1422 90.0612 -155.6837 -33.7027 -35.0163 79.2388 -158.7802 56.2681 -63.4901 178.3152 169.0952 49.337 -68.8577 -66.583 173.6588 55.4641 -177.7484 -57.7556 63.7385 71.9286 -168.0785 -46.5844 -57.5562 62.4367 -176.0692 -57.0171 -173.2469 64.9865 174.9199 58.6901 -63.0766 58.1862 -58.0437 -179.8103 52.5537 -70.2752 173.1985 -178.9212 58.25 -58.2763 -62.5791 174.592 58.0658 -175.5325 58.2939 -57.2619 -57.7896 176.0367 60.481 61.555 -64.6186 179.8256 170.963 50.24 -66.641 54.3968 -66.3263 176.7927 -65.6959 173.581 56.7 78.5498 -161.6908 -42.007 -161.1511 -41.3918 78.2921 -43.2171 76.5423 -163.7739 137.9663 16.7118 -100.142 18.6335 -102.621 140.5252 -104.8902 133.8553 17.0015 176.8396 -62.0618 57.1936 -56.4759 64.6228 -176.1219 60.6997 -178.2017 -58.9463 -54.8454 68.0262 -176.3342 65.8709 -171.2574 -55.6178 -177.942 -55.0703 60.5692 176.9642 56.6591 -60.7623 -58.3851 -178.6902 63.8884 56.3138 -63.9913 178.5873 9.2454 128.0042 -111.8405 130.878 -110.3631 9.7922 -109.5712 9.1876 129.343 55.7215 177.2777 -66.0263 178.4876 -59.9563 56.7398 -65.1894 56.3667 173.0627 -54.0939 66.6923 -175.0502 66.4858 -172.728 -54.4705 -176.9801 -56.1939 62.0636 55.3823 175.4165 -67.4564 -66.0498 53.9845 171.1115 176.7223 -63.2434 53.8836 -60.5312 60.3801 -180.0191 175.5183 -63.5705 56.0303 60.2909 -178.7979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:23,18,17,20,22,19,13,15,10,12,16,9,14,21,4,6,3,11,7,5,8,2,1/rA:60ONCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s1s5;s5;s6s9;s2s7;s3;s4;s8s12;s11s13;s7;s5;s7;s16;s8;s2s19;s2;s22;s3;s4;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s1;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6019861 0.1410315 0.1272588 -9.90576 -9.89590 -9.89331 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-0.02765 -0.44696 0.17747 -0.09729 -0.16433 -0.01659 0.23143 -0.24148 0.44181 0.09999 -0.12700 -0.23454 -0.02707 -0.21825 0.02921 0.16182 -0.48571 -0.11836 0.32097 -0.44616 -0.17584 0.15807 -0.49306 0.06983 -0.33878 -0.10158 -0.20332 -0.56304 -0.88071 0.46841 -0.66108 -0.32821 0.31098 -0.86079 -0.03855 0.02236 -0.43415 -0.17403 -0.13357 0.39111 -0.29056 -0.12974 0.31151 -0.21268 0.24125 -0.07904 -0.04042 -0.08898 0.24528 -0.03183 0.16379 0.10813 0.34859 -0.04727 -0.22253 0.05481 0.13256 -0.04378 0.12881 -0.11121 0.05438 0.10225 -0.13368 -0.39304 0.23126 -0.09531 -0.11593 -0.25444 0.14497 -0.20671 0.08161 -0.49442 -0.27096 -0.25982 0.05313 0.06266 0.41574 -0.22314 -0.12516 0.14465 0.49263 0.21708 0.46375 -0.27278 0.02858 0.12444 -0.30632 0.27135 -0.05998 0.19042 -0.48435 0.18845 -0.01620 -0.09871 0.55800 0.22417 0.35832 0.75607 0.21056 -0.84183 -0.11309 0.42495 -0.31895 0.12219 -0.13082 0.07312 0.03777 0.04140 0.12409 0.04353 0.11094 0.04242 0.04841 -0.00925 -0.05348 0.08496 0.38079 -0.40839 0.12424 0.08464 -0.20204 0.14826 -0.67819 -0.18222 0.14859 0.00072 0.39640 0.83590 0.42268 -0.02707 0.31248 0.01236 0.05006 0.09251 0.09704 -0.11625 -0.13088 -0.04175 -0.23864 0.30616 -0.20396 -0.11345 -0.09103 0.01114 0.20975 -0.21510 0.55922 -1.06424 0.49978 -0.82961 1.58436 -0.77738 -0.63664 -0.32235 -0.06649 -0.93839 0.24640 -0.23877 -0.83921 -0.23738 -0.20126 -0.10884 0.02569 0.23805 -0.07328 -0.56258 0.53433 0.07592 0.19930 -0.16149 -0.04848 -0.33566 -0.29945 -0.04836 -0.03492 -0.32528 0.13617 0.11843 -0.24603 -0.00408 -0.15874 -0.22894 -0.25938 0.11667 0.09083 -0.02354 -0.02627 -0.03898 -0.05071 -0.05438 0.03380 0.01057 0.04368 -0.00204 -0.09311 0.03925 0.06126 -0.01265 0.00893 -0.01763 0.02526 -0.04098 0.02393 -0.00330 -0.02282 -0.01922 0.00073 -0.03674 0.00155 0.00412 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 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 -1.3578 0.4880 -1.6376 2.1826 -153.6704 -139.4823 -145.2454 6.2604 -1.1978 -0.1670 -7.5377 6.6504 0.8873 6.2604 -1.1978 -0.1670 -88.5792 7.5325 6.3578 17.2672 22.7821 -30.9012 9.9140 -1.8464 5.8638 5.0103 -9580.1817 -1943.7854 -886.2806 149.0910 -107.0836 6.0706 5.4737 -6.6914 -4.7512 -1730.2805 -1709.0260 -470.8063 2.9925 -2.8576 -25.7949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:23,18,17,20,22,19,13,15,10,12,16,9,14,21,4,6,3,11,7,5,8,2,1/rA:60ONCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s1s5;s5;s6s9;s2s7;s3;s4;s8s12;s11s13;s7;s5;s7;s16;s8;s2s19;s2;s22;s3;s4;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s1;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5870663 0.1380787 0.1248551 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= 295 296 296 296 296 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 111279 LenC2= 20060 LenP2D= 62611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.71D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 291 292 293 293 293 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -950.494867338087 -950.656850491244 -0.161983153158 -951.069027724400 -0.412177233156 -951.073744240646 -0.004716516246 -951.079483409627 -0.005739168981 -951.079637896945 -0.000154487318 -951.079664599950 -0.000026703005 -951.080514919283 -0.000850319332 -951.080539028885 -0.000024109603 -951.080538600004 0.000000428881 -951.080539246955 -0.000000646950 -951.080539252438 -0.000000005483 -951.080539253099 -0.000000000661 -951.080539253080 0.000000000020 -951.080539253234 -0.000000000155 -951.080539253 15 9.465674446716e+02 -6.668364869719e+03 2.541597501649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299566 IEndB= 299566 NGot= 402653184 MDV= 402462979 LenX= 402462979 LenY= 402370122 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. -5.34208162e-01 1.91984333e-01 -6.44283045e-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 7 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 1 1 1 1 0.023606964 -0.003673631 0.015207926 -0.003143800 0.001048126 -0.012749241 -0.000828008 0.002823323 0.005824820 0.001860638 -0.003337871 -0.006564583 0.000192947 -0.006353327 -0.011321707 -0.001086436 0.000231088 0.004814930 0.001420597 -0.000750485 -0.011996722 -0.002176892 -0.001825506 -0.001781581 0.002748394 0.001880231 -0.002070812 -0.001315986 0.007190108 -0.000522714 -0.006977704 0.001904730 0.011542564 -0.004708094 -0.006205166 0.000484750 0.001725691 -0.002974453 0.005826291 0.003501950 -0.005797166 0.002090537 -0.005216419 -0.004297780 -0.001099925 0.001127552 0.002744579 0.002552413 -0.002920094 -0.007846826 0.005762829 -0.006822024 -0.003235787 0.004504544 -0.004689544 0.004923437 0.001038769 -0.000628202 -0.003769212 -0.005346039 -0.001479596 0.000274729 0.012555538 0.000199075 0.000687787 0.016122833 -0.000352681 -0.001277496 -0.004209405 0.000407655 0.002088436 0.003799050 0.000426161 -0.004325968 -0.007772077 -0.000103182 -0.000933336 0.001870760 -0.001074520 -0.001659138 -0.001370809 0.001562748 0.004317117 0.000979251 0.000246200 -0.000498419 -0.000977361 0.001072912 -0.000254326 -0.000621807 0.000602440 0.001131809 -0.000248892 -0.001412446 -0.002846191 -0.000761203 -0.001123586 0.001199415 0.002654248 0.000439015 -0.000564806 0.000829787 -0.000069747 0.001368648 -0.003405549 -0.000531392 0.002477193 -0.001874236 0.000508466 -0.000236899 -0.003847142 0.001208255 -0.000066886 -0.001519609 -0.000064178 0.001023037 -0.000561859 -0.000041345 -0.002609739 -0.003273700 -0.000768050 0.000724589 0.000831044 0.002781343 0.006780873 0.000616052 -0.002179769 0.002675613 0.002594200 0.001649916 -0.001848190 0.001718310 0.003007005 0.007366270 0.000469216 -0.002186354 -0.000978608 0.000329658 0.002428460 -0.001547219 0.004031828 -0.000517377 -0.001651804 -0.001547898 -0.001104567 0.000743753 -0.001925601 -0.004972497 -0.002356332 -0.005029952 -0.001045204 0.008202269 -0.000849749 0.003618591 -0.003303030 0.001142521 0.002155771 -0.001228275 -0.000573875 0.002381734 -0.000962824 -0.004304880 0.000460613 0.016721114 -0.002713049 -0.003484119 0.002714053 -0.003379103 0.003161553 -0.000084082 -0.001570317 -0.003243969 0.003768064 -0.004095344 0.005841369 -0.002213656 -0.001934479 -0.004076234 -0.005495959 0.001626549 0.023606964 0.004511392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -951.089334483248 -951.089294267249 0.000040215999 -951.089293949895 0.000000317354 -951.090516129843 -0.001222179948 -951.090537201806 -0.000021071963 -951.090536934953 0.000000266853 -951.090537308550 -0.000000373598 -951.090537311789 -0.000000003238 -951.090537312091 -0.000000000303 -951.090537312118 -0.000000000026 -951.090537312193 -0.000000000075 -951.090537312 11 9.459070296257e+02 -6.629096885607e+03 2.522344405796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299566 IEndB= 299566 NGot= 402653184 MDV= 402462979 LenX= 402462979 LenY= 402370122 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.745436 -13.975322 -9.946738 -9.914015 -9.911278 -9.907167 -9.899064 -9.897630 -9.889931 -9.887329 -9.887050 -9.885342 -9.883846 -9.882802 -9.882300 -9.882187 -9.882158 -9.881997 -9.880938 -9.879971 -9.878757 -9.868342 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2.713305 2.841770 2.822040 2.818595 2.788836 2.771058 3.059776 2.859486 2.976469 2.888967 2.860926 2.912908 3.015902 3.002101 3.168694 3.313707 3.283422 3.667189 3.366281 3.675266 5.124428 57.420108 57.411872 57.411364 57.412805 57.410728 57.409878 57.407684 57.392071 57.397778 57.398643 57.395958 57.393403 57.397056 57.394488 57.382640 57.375588 57.386005 57.395508 57.403163 57.394959 57.404949 80.070440 105.844413 9.459070296257D+02 PT8479.500S 2018-02-24T07:10:13.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13229 0.85945 0.94127 0.91748 1.17724 1.03412 1.25426 0.42117 0.23937 0.47051 1.15948 0.83072 0.82980 0.82200 0.88834 0.92187 1.17330 0.06338 0.08935 0.34388 1.17433 0.81388 0.71553 0.63367 0.87761 0.85172 0.88837 0.08037 0.02831 0.15751 1.17429 0.81390 0.71791 0.58035 0.87097 0.86500 0.89315 0.01873 0.04115 0.07862 1.17434 0.81383 0.71898 0.52153 0.85784 0.86705 0.85942 -0.07267 -0.02083 -0.10821 1.17434 0.81391 0.71568 0.62514 0.86401 0.86360 0.88384 0.01719 0.05432 0.16508 1.17435 0.81379 0.71428 0.57347 0.86011 0.85461 0.86211 -0.04466 -0.09296 -0.21435 1.17450 0.81376 0.74266 0.50675 0.79835 0.86768 0.83473 -0.01832 0.07060 -0.04606 1.17427 0.81407 0.71868 0.67368 0.87301 0.89304 0.90385 0.13605 0.15355 0.21338 1.17424 0.81407 0.71611 0.67952 0.86447 0.89015 0.91855 0.07917 0.18590 0.21953 1.17440 0.81393 0.72413 0.61432 0.79088 0.88515 0.89610 -0.04162 0.04576 0.17880 1.17425 0.81416 0.72033 0.64380 0.85791 0.90119 0.91559 0.09092 0.19514 0.24426 1.17426 0.81411 0.71850 0.66471 0.87125 0.89260 0.90812 0.09288 0.17238 0.22969 1.17427 0.81411 0.72186 0.64021 0.88570 0.85834 0.92741 0.13964 0.10112 0.24362 1.17424 0.81409 0.71703 0.67077 0.87827 0.89275 0.90546 0.12519 0.15420 0.19499 1.17427 0.81410 0.72055 0.65587 0.87561 0.89670 0.89635 0.09481 0.20643 0.21526 1.17419 0.81420 0.72166 0.71414 0.93133 0.92260 0.87631 0.24613 0.26917 0.15805 1.17417 0.81419 0.71901 0.74376 0.94099 0.91881 0.87721 0.28156 0.24754 0.17187 1.17426 0.81416 0.71995 0.64381 0.86878 0.87950 0.92241 0.09555 0.11980 0.19087 1.17421 0.81420 0.72696 0.70638 0.92672 0.92209 0.88437 0.27852 0.24000 0.16204 1.17435 0.81416 0.73125 0.62938 0.89887 0.83614 0.88969 0.16297 0.05030 0.19921 1.17434 0.81421 0.73222 0.62918 0.89065 0.84197 0.89262 0.15525 0.12168 0.13157 1.17420 0.81437 0.72648 0.66813 0.92371 0.91231 0.89298 0.24088 0.21877 0.14670 0.51498 0.25916 0.51550 0.25787 0.51446 0.26892 0.51758 0.26221 0.51802 0.28820 0.51759 0.24849 0.51799 0.26598 0.51391 0.29757 0.51910 0.26354 0.51759 0.25850 0.51723 0.26472 0.51589 0.27877 0.50992 0.24899 0.51832 0.26164 0.51746 0.28087 0.51404 0.25402 0.51656 0.27792 0.51813 0.25700 0.51697 0.27627 0.51829 0.26084 0.51342 0.22707 0.51783 0.26735 0.50931 0.22716 0.51860 0.26533 0.51383 0.26681 0.51497 0.29699 0.51554 0.26106 0.51744 0.26215 0.51135 0.24352 0.51581 0.27729 0.51603 0.30698 0.50036 0.17906 0.51620 0.25967 0.51404 0.27921 0.51621 0.25369 0.51613 0.25479 0.51303 0.26593 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 N 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 H H H H -0.447163 -0.122113 -0.221308 -0.054049 0.388724 -0.177109 0.499265 0.255344 -0.553581 -0.541719 -0.081878 -0.557556 -0.538479 -0.506278 -0.526995 -0.549941 -0.827782 -0.889093 -0.429096 -0.835494 -0.386312 -0.383673 -0.718527 0.225862 0.226629 0.216614 0.220203 0.193781 0.233919 0.216034 0.188523 0.217360 0.223900 0.218054 0.205333 0.241091 0.220037 0.201672 0.231945 0.205528 0.224870 0.206759 0.220878 0.259515 0.214818 0.263526 0.216063 0.219358 0.188044 0.223403 0.220409 0.245126 0.206895 0.176985 0.320580 0.224122 0.206753 0.230101 0.229081 0.221036 0.00000 -9.90717 -9.89906 -9.89763 -9.88993 -9.88733 -9.88705 -9.88534 -9.88385 -9.88280 -9.88230 -9.88219 -9.88216 -9.88200 -9.88094 -9.87997 -9.87876 -9.86834 -9.86386 -0.91333 -0.83039 -0.77510 -0.74378 -0.71281 -0.70135 -0.67864 -0.66791 -0.65353 -0.65006 -0.62971 -0.60572 -0.60254 -0.57977 -0.57030 -0.55382 -0.54117 -0.53105 -0.50132 -0.48924 -0.48534 -0.46685 -0.45597 -0.43364 -0.42457 -0.41945 -0.41551 -0.40247 -0.40040 -0.39057 -0.38506 -0.38167 -0.37634 -0.37281 -0.36830 -0.36068 -0.35133 -0.35008 -0.34563 -0.33904 -0.33532 -0.32917 -0.32570 -0.32158 -0.31808 -0.31306 -0.30984 -0.30459 -0.29991 -0.29820 -0.29407 -0.29168 -0.28792 -0.28344 -0.28010 -0.27943 -0.27227 -0.26895 -0.25957 -0.25512 -0.25414 -0.24876 -0.23480 -0.22639 -0.20273 -0.15074 0.04269 0.07308 0.07613 0.07924 0.08403 0.08969 0.09248 0.10010 0.10270 0.10507 0.11164 0.11314 0.11790 0.12062 0.12294 0.12633 0.12760 0.13060 0.13364 0.13810 0.14226 0.14565 0.14830 0.15047 0.15296 0.15412 0.15931 0.16345 0.16577 0.17019 0.17173 0.17646 0.17922 0.18258 0.18329 0.18774 0.19325 0.19737 0.19830 0.20139 0.20686 0.20915 0.21273 0.21672 0.21970 0.22220 0.22388 0.22819 0.22974 0.23637 0.24184 0.24306 0.24782 0.25071 0.25643 0.26173 0.26386 0.26746 0.27038 0.27850 0.28253 0.29267 0.29490 0.30102 0.30557 0.31588 0.32302 0.32538 0.33037 0.33354 0.34112 0.34971 0.35444 0.35833 0.36712 0.36913 0.37148 0.37464 0.37844 0.38611 0.38949 0.40044 0.40564 0.40924 0.41926 0.42315 0.42926 0.43327 0.43912 0.44909 0.45326 0.46063 0.46580 0.47315 0.47962 0.49103 0.49341 0.49972 0.50868 0.51115 0.52347 0.52503 0.53211 0.54930 0.55147 0.56315 0.56489 0.57142 0.58926 0.60330 0.60505 0.62079 0.62617 0.62948 0.63872 0.64901 0.65652 0.68025 0.68356 0.69654 0.73792 0.75056 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13238 0.85937 0.94605 0.92980 1.13720 1.03021 1.26234 0.41572 0.25605 0.48747 1.15936 0.83086 0.82083 0.79626 0.89516 0.93517 1.18757 0.05560 0.09529 0.34194 1.17434 0.81389 0.71589 0.63149 0.87236 0.84997 0.89197 0.06802 0.02983 0.14467 1.17430 0.81391 0.71785 0.58927 0.86564 0.86080 0.89776 0.01157 0.03994 0.12473 1.17438 0.81384 0.71752 0.54260 0.85160 0.86243 0.85357 -0.07819 -0.03070 -0.09573 1.17436 0.81392 0.71519 0.64069 0.85800 0.85853 0.88544 0.00901 0.04660 0.13002 1.17439 0.81379 0.71388 0.58439 0.85352 0.85125 0.85468 -0.04758 -0.08862 -0.18274 1.17457 0.81377 0.73944 0.53458 0.77199 0.85057 0.84685 -0.01336 0.07321 -0.01715 1.17429 0.81408 0.71789 0.68359 0.86698 0.88940 0.90086 0.14019 0.14845 0.20091 1.17426 0.81409 0.71653 0.68057 0.85807 0.88777 0.91663 0.08223 0.18424 0.22772 1.17440 0.81396 0.72353 0.61124 0.78963 0.88332 0.89871 -0.05032 0.04269 0.17617 1.17428 0.81417 0.71977 0.65016 0.84832 0.89715 0.91325 0.09368 0.19594 0.24012 1.17428 0.81411 0.71858 0.66697 0.86453 0.89082 0.90520 0.08940 0.17466 0.21540 1.17430 0.81413 0.72134 0.64664 0.87988 0.85364 0.92414 0.14122 0.10489 0.22945 1.17425 0.81410 0.71711 0.67218 0.87341 0.88960 0.90791 0.12064 0.14410 0.20018 1.17430 0.81410 0.72050 0.66013 0.86962 0.89363 0.89391 0.09442 0.20608 0.21549 1.17422 0.81423 0.72122 0.71978 0.92436 0.92101 0.86730 0.22659 0.27006 0.15858 1.17421 0.81421 0.71823 0.74983 0.93667 0.91185 0.86942 0.27497 0.24946 0.17227 1.17427 0.81416 0.72038 0.64336 0.86458 0.87691 0.92290 0.09576 0.11104 0.18865 1.17425 0.81423 0.72499 0.71182 0.92490 0.91607 0.87239 0.27863 0.24352 0.15585 1.17434 0.81417 0.73174 0.62812 0.90601 0.83728 0.88373 0.16518 0.05176 0.19531 1.17434 0.81423 0.73274 0.63356 0.88973 0.84251 0.89154 0.15277 0.12278 0.13863 1.17425 0.81439 0.72526 0.67935 0.91569 0.90223 0.88680 0.23839 0.21003 0.15550 0.51723 0.27260 0.51864 0.24675 0.51411 0.29969 0.51626 0.27032 0.51479 0.29407 0.51706 0.25288 0.51765 0.26970 0.51268 0.31709 0.51719 0.26578 0.51569 0.26345 0.51650 0.26754 0.51357 0.29167 0.51125 0.24639 0.51609 0.27223 0.51720 0.28291 0.51390 0.25817 0.51393 0.28863 0.51761 0.25841 0.51121 0.27557 0.51519 0.26908 0.51335 0.24597 0.51279 0.27765 0.50727 0.23298 0.51478 0.27040 0.51470 0.26702 0.51359 0.30139 0.51124 0.26487 0.51212 0.27435 0.50900 0.24968 0.51754 0.27495 0.51229 0.31912 0.49182 0.18691 0.51930 0.25223 0.51624 0.27554 0.51221 0.26105 0.51219 0.26527 0.50919 0.27534 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 N 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 H H H H -0.456582 -0.118041 -0.192427 -0.095761 0.388681 -0.131755 0.473039 0.225541 -0.536629 -0.542108 -0.063336 -0.546851 -0.513946 -0.489624 -0.513493 -0.542177 -0.797358 -0.871119 -0.412006 -0.816642 -0.387642 -0.392848 -0.701901 0.210170 0.234603 0.186200 0.213426 0.191144 0.230059 0.212647 0.170227 0.217026 0.220863 0.215954 0.194765 0.242364 0.211673 0.199885 0.227933 0.197438 0.223976 0.213220 0.215731 0.240680 0.209559 0.259746 0.214822 0.218282 0.185020 0.223891 0.213538 0.241322 0.207510 0.168595 0.321273 0.228470 0.208221 0.226743 0.222534 0.215473 0.00000 -5.97795684e-01 1.18305847e-01 -6.74471311e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5194 0.3007 -1.7143 2.3104 -154.5525 -139.5423 -145.2158 5.4211 -3.1017 -1.4015 -8.1157 6.8945 1.2211 5.4211 -3.1017 -1.4015 -103.4323 5.8727 6.5693 17.6558 18.7727 -35.3093 10.4466 -2.8933 3.8636 1.0752 -9813.6620 -1973.5137 -926.3550 129.4065 -170.9000 1.8245 -11.7781 -25.9229 -20.8732 -1758.6314 -1737.7390 -483.8630 -34.5264 -21.1726 -30.5727 0 -951.0905373 3.316E-9 4.641E-5 -6.0337892,5.1259243,0.9078649,4.0304224,-2.3060154,-1.0420131 C01 [X(C21H37N1O1)] -0.5977957 0.1183058 -0.6744713 @ -0.000044407 -0.000091861 0.000052518 0.000027598 0.000078571 0.000126497 0.000020121 0.000067367 0.000051126 -0.000008206 0.000047152 -0.000086664 -0.000157053 0.000003029 -0.000008493 0.000046839 0.000045392 0.000092436 -0.000048244 -0.000099849 -0.000015773 0.000016751 0.000071822 0.000027861 0.000097049 0.000025919 0.000016938 -0.000111128 0.000026699 -0.000020074 0.000189138 -0.000010325 0.000045283 -0.000010235 -0.000077949 -0.000111955 0.000031160 -0.000020389 0.000028165 0.000013052 -0.000079065 0.000090661 -0.000065158 0.000007791 -0.000007927 0.000021319 0.000023711 -0.000015037 0.000091670 -0.000078279 -0.000031008 -0.000070368 0.000037287 -0.000045958 0.000008474 -0.000003509 0.000054388 0.000004969 0.000021982 -0.000100240 -0.000128555 0.000063555 -0.000059135 -0.000104453 -0.000171174 0.000010404 0.000049276 0.000101727 -0.000013873 0.000009445 -0.000033763 -0.000024781 0.000037572 -0.000006942 0.000058462 0.000002155 -0.000012172 -0.000049710 -0.000001517 -0.000027505 0.000009136 -0.000023053 -0.000022893 0.000015672 0.000007681 -0.000003386 -0.000010744 -0.000004133 -0.000021148 0.000008831 -0.000032583 0.000009753 -0.000041241 0.000037921 0.000032279 0.000040769 0.000005369 0.000041799 0.000007115 -0.000024547 0.000024448 0.000005987 -0.000000887 0.000016903 -0.000022559 -0.000022358 -0.000003328 -0.000002692 -0.000018491 0.000022382 -0.000042874 0.000037715 0.000019039 -0.000030644 0.000012672 0.000007273 0.000005229 -0.000005853 -0.000018432 -0.000004923 -0.000007061 -0.000021659 0.000028990 0.000018028 -0.000014722 0.000010815 -0.000003013 0.000004365 -0.000018551 -0.000006072 0.000023708 0.000002651 0.000027368 -0.000019543 -0.000003786 0.000024976 -0.000008209 -0.000006615 0.000014457 0.000000234 0.000006994 0.000005726 -0.000013002 0.000011055 0.000027785 0.000007424 -0.000020083 -0.000000598 0.000013948 0.000031661 -0.000001560 -0.000028960 0.000024127 -0.000012907 -0.000002475 0.000001320 0.000037641 -0.000009876 0.000003093 0.000037393 -0.000011472 -0.000000809 -0.000044127 0.000068026 -0.000053807 0.000036419 0.000017828 -0.000018967 0.000000653 0.000024146 -0.000037433 0.000010989 -0.000020314 0.000011767 -0.000035047 -0.000014585 -0.000015314 -0.000017766 -0.000008774 0.000041717 282.2307999999998 AuxInfo=1/0/N:23,18,17,20,22,19,13,15,10,12,16,9,14,21,4,6,3,11,7,5,8,2,1/rA:60ONCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s1s5;s5;s6s9;s2s7;s3;s4;s8s12;s11s13;s7;s5;s7;s16;s8;s2s19;s2;s22;s3;s4;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s1;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000256425 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C21H37NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:23,18,17,20,22,19,13,15,10,12,16,9,14,21,4,6,3,11,7,5,8,2,1/rA:60ONCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s1s5;s5;s6s9;s2s7;s3;s4;s8s12;s11s13;s7;s5;s7;s16;s8;s2s19;s2;s22;s3;s4;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s1;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27640.inp" -scrdir="/scratch/" chk=000256425-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256425 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 14 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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| 0.000403 0.000083 0.016399 0.004627 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.723071e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2209.7549074126 304 700 304 89 89 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 C21H37NO 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 0 282.2307999999998 AuxInfo=1/0/N:23,18,17,20,22,19,13,15,10,12,16,9,14,21,4,6,3,11,7,5,8,2,1/rA:60ONCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s1s5;s5;s6s9;s2s7;s3;s4;s8s12;s11s13;s7;s5;s7;s16;s8;s2s19;s2;s22;s3;s4;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s1;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5870663 0.1380787 0.1248551 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 111279 LenC2= 20060 LenP2D= 62611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.71D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 291 292 292 293 293 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -950.526862837972 -950.682187113282 -0.155324275310 -951.078108406509 -0.395921293228 -951.082331009396 -0.004222602887 -951.089256993575 -0.006925984179 -951.089476703644 -0.000219710068 -951.089503018751 -0.000026315107 -951.090480948828 -0.000977930076 -951.090504527924 -0.000023579096 -951.090503742061 0.000000785863 -951.090504881981 -0.000001139920 -951.090504890868 -0.000000008887 -951.090504891773 -0.000000000906 -951.090504891882 -0.000000000108 -951.090504891921 -0.000000000040 -951.090504892 15 9.459071888143e+02 -6.629097093952e+03 2.522344492833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300082 IEndB= 300082 NGot= 402653184 MDV= 402462463 LenX= 402462463 LenY= 402369606 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= 402652276 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= 990000000 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= 1.91D-14 1.00D-09 XBig12= 2.07D+02 2.33D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.90D+01 2.65D-01. 180 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 4.65D-02 9.48D-03. 180 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.38D-05 1.88D-04. 102 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 5.62D-10 1.47D-06. 26 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 3.24D-14 1.23D-08. 7 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 8.78D-16 1.57D-09. 7 vectors produced by pass 7 Test12= 1.91D-14 1.00D-09 XBig12= 2.55D-15 2.72D-09. 7 vectors produced by pass 8 Test12= 1.91D-14 1.00D-09 XBig12= 3.96D-15 3.55D-09. 7 vectors produced by pass 9 Test12= 1.91D-14 1.00D-09 XBig12= 2.08D-15 2.61D-09. 7 vectors produced by pass 10 Test12= 1.91D-14 1.00D-09 XBig12= 1.36D-15 2.08D-09. 6 vectors produced by pass 11 Test12= 1.91D-14 1.00D-09 XBig12= 1.16D-15 1.78D-09. 4 vectors produced by pass 12 Test12= 1.91D-14 1.00D-09 XBig12= 1.10D-15 1.68D-09. 4 vectors produced by pass 13 Test12= 1.91D-14 1.00D-09 XBig12= 1.61D-15 2.68D-09. 3 vectors produced by pass 14 Test12= 1.91D-14 1.00D-09 XBig12= 6.87D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 903 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.643 1.278 218.379 -1.080 1.632 187.210 371.992 2.818 361.804 -3.010 1.511 350.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11418.100S 2018-02-24T07:58:00.000+01:00 -18.74544 -13.97532 -9.94674 -9.91401 -9.91127 -9.90717 -9.89906 -9.89763 -9.88993 -9.88733 -9.88705 -9.88534 -9.88385 -9.88280 -9.88230 -9.88219 -9.88216 -9.88199 -9.88094 -9.87997 -9.87875 -9.86834 -9.86386 -0.91333 -0.83039 -0.77510 -0.74378 -0.71281 -0.70135 -0.67864 -0.66791 -0.65353 -0.65006 -0.62971 -0.60572 -0.60254 -0.57977 -0.57030 -0.55382 -0.54117 -0.53105 -0.50131 -0.48924 -0.48534 -0.46685 -0.45597 -0.43364 -0.42457 -0.41945 -0.41551 -0.40247 -0.40040 -0.39057 -0.38506 -0.38166 -0.37633 -0.37281 -0.36830 -0.36068 -0.35133 -0.35008 -0.34563 -0.33904 -0.33532 -0.32917 -0.32570 -0.32158 -0.31808 -0.31306 -0.30984 -0.30459 -0.29991 -0.29820 -0.29407 -0.29168 -0.28792 -0.28344 -0.28010 -0.27943 -0.27227 -0.26895 -0.25957 -0.25512 -0.25414 -0.24876 -0.23480 -0.22639 -0.20273 -0.15074 0.04270 0.07308 0.07613 0.07924 0.08403 0.08969 0.09248 0.10010 0.10270 0.10507 0.11165 0.11314 0.11790 0.12062 0.12294 0.12633 0.12761 0.13061 0.13364 0.13810 0.14227 0.14565 0.14830 0.15047 0.15296 0.15413 0.15932 0.16345 0.16577 0.17019 0.17173 0.17646 0.17922 0.18258 0.18329 0.18775 0.19325 0.19737 0.19830 0.20139 0.20686 0.20915 0.21273 0.21672 0.21971 0.22220 0.22388 0.22819 0.22974 0.23637 0.24184 0.24307 0.24782 0.25071 0.25643 0.26173 0.26386 0.26746 0.27038 0.27850 0.28253 0.29267 0.29490 0.30102 0.30557 0.31588 0.32302 0.32538 0.33038 0.33354 0.34113 0.34971 0.35445 0.35834 0.36712 0.36913 0.37148 0.37464 0.37845 0.38612 0.38949 0.40045 0.40565 0.40924 0.41927 0.42315 0.42926 0.43327 0.43912 0.44910 0.45326 0.46063 0.46581 0.47316 0.47963 0.49103 0.49341 0.49972 0.50868 0.51116 0.52348 0.52503 0.53211 0.54931 0.55148 0.56316 0.56489 0.57144 0.58927 0.60331 0.60505 0.62079 0.62617 0.62948 0.63871 0.64901 0.65653 0.68025 0.68356 0.69653 0.73792 0.75056 0.79947 0.81410 0.83020 0.84497 0.86037 0.86997 0.87956 0.87968 0.89360 0.90501 0.91721 0.92998 0.93724 0.94515 0.95958 0.97421 0.97852 0.98840 1.00260 1.00844 1.00986 1.01626 1.02946 1.03095 1.04647 1.06779 1.07534 1.08244 1.08746 1.09352 1.10730 1.11502 1.12124 1.12375 1.13088 1.13743 1.13920 1.15244 1.15857 1.16915 1.17686 1.18298 1.19134 1.19972 1.21296 1.21685 1.22130 1.22448 1.23560 1.24579 1.26123 1.27076 1.28479 1.29039 1.30105 1.33935 1.34076 1.36924 1.38785 1.39945 1.43442 1.46972 1.47934 1.49287 1.55060 1.58018 1.66551 1.66706 1.71147 1.81132 22.44149 22.51823 22.55851 22.58603 22.60184 22.61433 22.62796 22.63571 22.64605 22.65673 22.67611 22.67797 22.69012 22.70311 22.71565 22.72160 22.72268 22.74796 22.76749 22.78624 22.81498 31.60552 41.58249 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 N 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 H H H H -0.456595 -0.118195 -0.192405 -0.095839 0.388510 -0.131646 0.472952 0.225659 -0.536677 -0.542069 -0.063115 -0.546841 -0.513972 -0.489579 -0.513531 -0.542163 -0.797371 -0.871094 -0.411973 -0.816628 -0.387666 -0.392652 -0.701917 0.210168 0.234631 0.186208 0.213436 0.191158 0.230038 0.212633 0.170212 0.217031 0.220865 0.215949 0.194776 0.242348 0.211667 0.199871 0.227918 0.197447 0.223966 0.213232 0.215737 0.240685 0.209551 0.259738 0.214822 0.218276 0.185019 0.223885 0.213525 0.241311 0.207495 0.168602 0.321269 0.228432 0.208185 0.226739 0.222514 0.215468 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 O N C C C C C C C C C C C C C C C C C C C C C -0.135325 -0.118195 0.017764 0.138792 0.388510 0.054563 0.472952 0.225659 -0.132083 -0.099399 0.107098 -0.108946 -0.103247 -0.035564 -0.085742 -0.120750 -0.127716 -0.186983 -0.008678 -0.137908 -0.011569 0.043965 -0.037196 0.00000 6.01019390e-01 -1.15464262e-01 -6.72093574e-01 2.71642528e+02 1.27763877e+00 2.18378990e+02 -1.07984888e+00 1.63227707e+00 1.87209819e+02 -6.4136 -0.0003 0.0005 0.0007 7.7474 18.5962 41.0357 51.3575 76.4918 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 40.8395 51.3534 76.4753 88.5714 113.3577 121.1113 129.7058 160.8886 174.7585 191.5248 199.5618 207.5767 218.0281 232.7679 247.0784 256.1637 278.8335 284.2455 293.9001 303.0650 306.2513 315.3670 332.4288 335.4715 356.1857 373.1071 379.0206 387.8172 397.9936 422.1758 443.5878 448.3590 458.5311 470.6803 503.3892 525.1595 536.0334 546.5377 555.4858 567.5507 606.3363 660.3335 689.1017 729.4360 764.6431 789.3016 792.9763 803.3573 818.1898 828.2074 850.9931 872.1094 878.9268 895.5966 902.6214 919.3430 922.3900 929.9300 940.1511 947.2958 965.2885 975.5250 990.5067 993.0066 999.9962 1014.5494 1030.1636 1033.4852 1042.9179 1048.5059 1058.3670 1071.7922 1079.3542 1085.7756 1089.0158 1099.9004 1105.2303 1116.7695 1123.4998 1140.1254 1144.6982 1152.2186 1166.4238 1169.6787 1180.5007 1187.6385 1197.3656 1208.1842 1214.0388 1226.2965 1230.0615 1235.1422 1248.1429 1255.1581 1264.0992 1273.6596 1278.2500 1284.6241 1290.5107 1301.8711 1313.6170 1318.0335 1319.3048 1322.5138 1326.6191 1330.0375 1332.8826 1339.7742 1341.8941 1346.0274 1347.1587 1355.6191 1360.2088 1365.4884 1373.3539 1379.6947 1385.9263 1392.8156 1395.7125 1453.7124 1458.8060 1460.8002 1463.0039 1464.4995 1465.1962 1467.1612 1468.4948 1471.5136 1472.2384 1473.7953 1474.9361 1482.1077 1482.9616 1488.6337 1490.9820 1491.2183 1502.1787 2781.1387 2830.7319 2897.9115 2920.5765 2946.5211 2947.4371 2952.5330 2973.8958 2975.0373 2976.9592 2981.5275 2984.7567 2987.1925 2987.3027 2990.1475 2992.0428 3000.8904 3012.7276 3013.3806 3014.6551 3021.5972 3026.9672 3040.4026 3045.2571 3047.6715 3048.4577 3049.6412 3063.6634 3070.3477 3071.0550 3078.8722 3079.2021 3081.0086 3082.2012 3086.0307 3100.9938 3541.1634 3.6357 3.1568 3.2641 2.1625 2.5232 2.8118 2.2729 1.8222 1.4390 1.2416 1.6513 2.0779 2.6812 2.4147 2.3602 2.3109 1.4679 2.0301 2.1433 1.7939 1.3318 2.5380 2.3472 2.1170 2.4683 3.0812 2.3533 3.1140 2.6033 2.6646 3.3072 2.9321 2.5794 3.2256 2.5348 3.2725 2.4847 2.0295 2.8034 3.1967 2.9995 2.7202 2.6319 2.9673 1.3326 1.6439 2.0328 2.1934 2.1789 1.9362 2.1843 1.9240 1.5898 2.1923 2.3388 1.7983 1.9477 1.7827 1.9794 1.9929 1.9309 1.9307 2.2158 2.4061 1.9333 1.8650 1.8262 1.8046 1.7724 2.1141 2.0238 2.0649 1.5987 1.8585 2.2421 1.8918 1.9182 2.1076 2.5481 1.7078 2.1844 1.7697 2.0646 1.9501 1.8599 2.5729 1.9616 1.8245 1.8310 1.7917 1.4245 1.4643 1.4072 1.4915 1.4356 1.4819 1.3535 1.6049 1.3575 1.3585 1.4784 1.3879 1.8601 1.3643 1.3525 1.3942 1.3272 1.2707 1.3999 1.4184 1.3954 1.3938 1.4543 1.5124 1.3299 1.2616 1.2387 1.2108 1.1970 1.0719 1.0799 1.0799 1.0852 1.0795 1.0737 1.0755 1.0677 1.0533 1.0586 1.0640 1.0657 1.0684 1.0636 1.0679 1.0800 1.0773 1.0567 1.0798 1.0697 1.0809 1.0794 1.0643 1.0640 1.0602 1.0412 1.0723 1.0357 1.0414 1.0629 1.0638 1.0626 1.0607 1.0606 1.0389 1.0874 1.0728 1.0878 1.0947 1.0941 1.1001 1.0987 1.1004 1.1001 1.1015 1.0978 1.0978 1.0991 1.1025 1.1006 1.0992 1.0985 1.0972 1.0982 1.0655 0.0036 0.0049 0.0112 0.0100 0.0191 0.0243 0.0225 0.0278 0.0259 0.0268 0.0387 0.0528 0.0751 0.0771 0.0849 0.0893 0.0672 0.0966 0.1091 0.0971 0.0736 0.1487 0.1528 0.1404 0.1845 0.2527 0.1992 0.2759 0.2430 0.2798 0.3834 0.3473 0.3195 0.4210 0.3785 0.5318 0.4206 0.3572 0.5097 0.6067 0.6497 0.6988 0.7364 0.9302 0.4590 0.6034 0.7531 0.8340 0.8594 0.7825 0.9320 0.8622 0.7236 1.0360 1.1227 0.8955 0.9763 0.9083 1.0308 1.0537 1.0601 1.0825 1.2809 1.3979 1.1390 1.1310 1.1419 1.1356 1.1358 1.3693 1.3356 1.3976 1.0974 1.2909 1.5666 1.3484 1.3805 1.5487 1.8950 1.3080 1.6864 1.3843 1.6550 1.5719 1.5271 2.1382 1.6570 1.5691 1.5901 1.5875 1.2699 1.3162 1.2916 1.3845 1.3516 1.4164 1.3030 1.5604 1.3320 1.3566 1.5031 1.4205 1.9075 1.4059 1.4024 1.4531 1.3892 1.3439 1.4852 1.5141 1.4920 1.5091 1.5853 1.6615 1.4778 1.4150 1.4018 1.3839 1.3738 1.3346 1.3540 1.3577 1.3685 1.3641 1.3581 1.3640 1.3565 1.3438 1.3519 1.3617 1.3660 1.3828 1.3781 1.3943 1.4145 1.4115 1.4050 4.9209 5.0503 5.3481 5.4248 5.4444 5.4460 5.4451 5.4252 5.5918 5.4078 5.4546 5.5790 5.5926 5.5869 5.5876 5.5942 5.5121 5.8150 5.7398 5.8246 5.8888 5.9064 5.9915 6.0032 6.0222 6.0235 6.0360 6.0711 6.0972 6.1075 6.1576 6.1484 6.1475 6.1484 6.1564 6.2222 7.8722 0.0267 0.2526 0.5678 0.6597 0.6125 0.1447 1.1191 0.1558 0.3418 0.7925 0.3644 3.4124 0.1084 1.3338 0.4973 4.3531 28.8987 1.2618 3.7826 25.5083 25.9188 40.4467 10.4232 4.1270 5.3255 2.7496 2.2184 4.8455 1.2962 1.1221 0.8742 2.2267 1.1476 14.0078 1.6224 0.9161 1.4601 1.8866 6.2218 0.2226 0.4602 2.0286 0.2585 1.5879 8.2355 7.4867 0.7880 0.2608 1.8348 0.2543 6.7155 6.7660 7.7784 0.3184 32.5323 2.7612 3.0857 2.5099 5.5991 3.5420 8.3220 7.0995 2.3745 1.3903 2.2739 11.4943 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