Gaussian 09 GINC-KIMIK2077 CBGUSER 000145448 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.2059999999999 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:19.2,20.2/rA:46N2N2CCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;;;s3s7;s3s8;s4s9;s4s10;s5s7;s5s8;s6s9;s6s10;s7s8;s9s10;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30102.inp" -scrdir="/scratch/" chk=000145448.chk nprocshared=4 mem=3GB #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 000145448 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 2 3 4 5 11 12 6 13 14 15 16 21 17 18 22 11 15 19 23 12 16 19 24 13 17 20 25 14 18 20 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.2515 1.4515 1.4619 1.5665 1.5314 1.5316 1.5666 1.5316 1.5315 1.5376 1.5376 1.0931 1.5376 1.5376 1.093 1.5312 1.5317 1.5588 1.093 1.5311 1.5315 1.559 1.093 1.5311 1.5317 1.5588 1.093 1.5311 1.5315 1.5589 1.093 1.0955 1.0975 1.0974 1.0954 1.0954 1.0975 1.0975 1.0954 1.0968 1.0946 1.0946 1.0968 1.0967 1.0946 1.0947 1.0968 1.0965 1.0965 1.0965 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 1 5 5 11 2 2 2 6 6 13 3 3 3 15 15 16 4 4 4 17 17 18 11 11 11 15 15 19 12 12 12 16 16 19 13 13 13 17 17 20 14 14 14 18 18 20 3 3 3 7 7 27 3 3 3 8 8 29 4 4 4 9 9 31 4 4 4 10 10 33 5 5 5 7 7 35 5 5 5 8 8 37 6 6 6 9 9 39 6 6 6 10 10 41 7 7 7 8 8 43 9 9 9 10 10 45 1 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 3 4 5 11 12 11 12 12 6 13 14 13 14 14 15 16 21 16 21 21 17 18 22 18 22 22 15 19 23 19 23 23 16 19 24 19 24 24 17 20 25 20 25 25 18 20 26 20 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 10 41 42 41 42 42 8 43 44 43 44 44 10 45 46 45 46 46 112.0867 112.1011 113.2389 112.6288 112.2254 104.9618 104.9637 108.2516 113.2406 112.6312 112.2364 104.9484 104.9614 108.2501 103.9266 103.9134 115.6977 106.9036 112.7373 112.743 103.9281 103.9126 115.6681 106.9097 112.7472 112.7561 99.182 109.6931 112.8918 109.5783 112.9011 111.8924 99.1843 109.6932 112.8948 109.5736 112.9085 111.8853 99.1791 109.6894 112.8956 109.5802 112.8999 111.894 99.1805 109.6863 112.8933 109.5819 112.9023 111.8939 100.2225 113.6138 111.7585 112.4201 111.1056 107.6887 100.2183 111.7813 113.5934 111.1132 112.4418 107.6646 100.2299 113.5912 111.7306 112.4521 111.1295 107.6784 100.2252 111.75 113.5874 111.1235 112.4619 107.665 100.9504 110.5673 113.461 110.9522 112.8523 107.9916 100.9621 113.452 110.564 112.8529 110.9539 107.9905 100.9522 110.5666 113.4572 110.9567 112.8457 107.9962 100.9603 113.4535 110.5695 112.8478 110.9553 107.9894 111.6201 109.3738 109.3942 109.3654 109.3927 107.6068 111.6259 109.3668 109.3972 109.3619 109.3946 107.6064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 1 1 1 1 1 1 11 11 11 12 12 12 1 1 1 5 5 5 12 12 12 1 1 1 5 5 5 11 11 11 2 2 2 13 13 13 14 14 14 2 2 2 6 6 6 14 14 14 2 2 2 6 6 6 13 13 13 3 3 3 16 16 16 21 21 21 3 3 3 15 15 15 21 21 21 4 4 4 18 18 18 22 22 22 4 4 4 17 17 17 22 22 22 15 15 15 19 19 19 23 23 23 11 11 11 19 19 19 23 23 23 11 11 11 15 15 15 23 23 23 16 16 16 19 19 19 24 24 24 12 12 12 19 19 19 24 24 24 12 12 12 16 16 16 24 24 24 17 17 17 20 20 20 25 25 25 13 13 13 20 20 20 25 25 25 13 13 13 17 17 17 25 25 25 18 18 18 20 20 20 26 26 26 14 14 14 20 20 20 26 26 26 14 14 14 18 18 18 26 26 26 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 4 5 11 12 6 13 14 15 16 21 15 16 21 15 16 21 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 17 18 22 17 18 22 17 18 22 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 7 35 36 7 35 36 7 35 36 8 37 38 8 37 38 8 37 38 9 39 40 9 39 40 9 39 40 10 41 42 10 41 42 10 41 42 3 27 28 3 27 28 3 27 28 5 35 36 5 35 36 5 35 36 8 43 44 8 43 44 8 43 44 3 29 30 3 29 30 3 29 30 5 37 38 5 37 38 5 37 38 7 43 44 7 43 44 7 43 44 4 31 32 4 31 32 4 31 32 6 39 40 6 39 40 6 39 40 10 45 46 10 45 46 10 45 46 4 33 34 4 33 34 4 33 34 6 41 42 6 41 42 6 41 42 9 45 46 9 45 46 9 45 46 -179.9703 -178.8971 -59.9893 62.4817 -178.901 -60.0076 62.4716 124.3932 -123.8881 0.2512 1.1512 112.8699 -122.9908 -112.8642 -1.1456 122.9938 -156.531 83.3499 -38.7597 -32.898 -153.0172 84.8732 78.7902 -41.329 -163.4386 156.2872 38.5001 -83.5799 32.8925 -84.8945 153.0254 -78.7944 163.4186 41.3385 124.3823 -123.892 0.245 1.1454 112.8711 -122.9919 -112.862 -1.1363 123.0007 -156.5256 83.3232 -38.7345 -32.8981 -153.0493 84.893 78.7807 -41.3704 -163.4281 156.2879 38.4982 -83.554 32.8861 -84.9036 153.0443 -78.784 163.4263 41.3741 31.1001 -86.3914 152.1095 -78.4286 164.0799 42.5808 157.1376 39.6462 -81.853 -31.1056 -152.1187 86.3925 78.4323 -42.5808 -164.0696 -157.1374 81.8495 -39.6393 31.1055 -86.3918 152.1064 -78.4252 164.0775 42.5756 157.1134 39.6161 -81.8858 -31.1153 -152.1218 86.3857 78.4263 -42.5802 -164.0727 -157.1178 81.8757 -39.6168 52.542 173.5204 -65.711 -62.1908 58.7877 179.5563 172.2873 -66.7342 54.0343 -52.1098 65.0996 -173.5487 62.7117 179.9211 -58.7272 -171.8483 -54.6389 66.7128 54.0702 175.2325 -67.1401 -53.8192 67.3431 -175.0295 -179.837 -58.6748 58.9526 -52.5384 65.7416 -173.5003 62.1902 -179.5298 -58.7717 -172.295 -54.015 66.7431 52.1205 173.5561 -65.0919 -62.7005 58.7352 -179.9129 171.867 -66.6974 54.6545 -54.0773 -175.2444 67.134 53.8125 -67.3547 175.0237 179.8313 58.6641 -58.9575 52.5467 173.5175 -65.6879 -62.1855 58.7854 179.5799 172.2905 -66.7386 54.0559 -52.1164 65.095 -173.5487 62.7001 179.9116 -58.7321 -171.8571 -54.6457 66.7106 54.0781 175.235 -67.1404 -53.8069 67.35 -175.0254 -179.8258 -58.6689 58.9557 -52.5391 65.7129 -173.5073 62.1946 -179.5534 -58.7736 -172.2856 -54.0336 66.7462 52.1221 173.5559 -65.0963 -62.6923 58.7415 -179.9106 171.862 -66.7042 54.6436 -54.0825 -175.2422 67.1375 53.8035 -67.3562 175.0236 179.8269 58.6672 -58.9531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 74418 LenC2= 13440 LenP2D= 43413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.43D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00521 0.00762 0.00879 0.00898 0.00986 0.01041 0.01274 0.01324 0.01452 0.01461 0.01534 0.01587 0.02593 0.02644 0.02676 0.02725 0.03373 0.03577 0.03698 0.03740 0.03981 0.04043 0.04091 0.04142 0.04343 0.04443 0.04655 0.04744 0.04780 0.04889 0.04913 0.04962 0.04970 0.05073 0.05323 0.05374 0.05389 0.05396 0.05556 0.05601 0.05749 0.05887 0.06305 0.06348 0.06376 0.06391 0.06394 0.06415 0.06433 0.06471 0.06538 0.06636 0.06640 0.06722 0.07040 0.07175 0.07288 0.07435 0.07579 0.07635 0.07773 0.07924 0.08004 0.08062 0.08105 0.08178 0.08669 0.08798 0.08933 0.08999 0.09031 0.09083 0.09391 0.09953 0.11199 0.11273 0.12594 0.14488 0.15563 0.20143 0.20466 0.22694 0.22724 0.23413 0.24650 0.24917 0.25040 0.25101 0.25136 0.25535 0.25571 0.26011 0.26141 0.26530 0.27359 0.27520 0.27739 0.28251 0.28401 0.28678 0.29069 0.30770 0.31614 0.33862 0.33957 0.33969 0.34034 0.34041 0.34044 0.34054 0.34073 0.34074 0.34087 0.34129 0.34184 0.34198 0.34234 0.34245 0.34280 0.34283 0.34301 0.34363 0.34435 0.34460 0.34464 0.34466 0.34467 0.34630 0.35366 0.37414 0.42852 0.66746 RFO step: Lambda=-7.56270955D-07. 1 2 3 0.00195881 0.00000337 0.00000000 0.00000178 0.00000098 0.00000098 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 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 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 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0.00002 0.00010 0.00090 0.00124 0.00109 -0.00005 0.00029 0.00014 -0.00014 0.00020 0.00006 -0.00060 -0.00065 -0.00104 0.00017 0.00012 -0.00027 0.00023 0.00018 -0.00020 -0.00025 -0.00001 0.00000 -0.00002 0.00023 0.00024 -0.00017 0.00008 0.00009 -0.00017 -0.00016 -0.00067 0.00006 0.00007 -0.00044 -0.00126 -0.00126 -0.00176 -0.00025 0.00000 -0.00038 -0.00043 -0.00019 -0.00056 0.00078 0.00102 0.00065 -0.00001 0.00010 -0.00056 -0.00004 0.00007 -0.00059 -0.00122 -0.00111 -0.00178 -0.00035 -0.00009 -0.00054 -0.00030 -0.00005 -0.00050 0.00084 0.00109 0.00064 0.00035 0.00045 0.00094 0.00046 0.00055 0.00104 0.00011 0.00021 0.00069 -0.00020 0.00009 -0.00013 0.00016 0.00045 0.00024 -0.00007 0.00022 0.00001 -0.00036 -0.00024 -0.00022 -0.00058 -0.00046 -0.00044 -0.00015 -0.00004 -0.00001 -0.00028 -0.00007 -0.00051 -0.00038 -0.00017 -0.00061 -0.00014 0.00007 -0.00037 0.00029 0.00038 0.00003 0.00032 0.00040 0.00006 0.00038 0.00047 0.00012 0.00051 0.00049 0.00060 0.00037 0.00035 0.00045 0.00021 0.00018 0.00029 -0.00005 0.00051 0.00077 0.00001 0.00057 0.00083 -0.00019 0.00037 0.00063 -0.00006 0.00017 -0.00017 0.00026 0.00050 0.00015 -0.00001 0.00023 -0.00012 -0.00035 -0.00027 -0.00031 -0.00067 -0.00058 -0.00062 -0.00025 -0.00016 -0.00020 -0.00016 0.00024 -0.00021 -0.00030 0.00009 -0.00035 0.00002 0.00041 -0.00004 0.00025 0.00043 0.00001 0.00022 0.00040 -0.00001 0.00023 0.00041 0.00000 0.00064 0.00060 0.00079 0.00044 0.00040 0.00059 0.00032 0.00028 0.00047 2.43774 2.80992 2.81017 3.03820 2.93874 2.95388 3.03965 2.93850 2.95293 2.94349 2.94347 2.08229 2.94337 2.94325 2.08229 2.93376 2.93627 2.95669 2.08923 2.93214 2.93343 2.95444 2.08892 2.93372 2.93631 2.95674 2.08923 2.93215 2.93345 2.95453 2.08890 2.08536 2.08828 2.09011 2.08681 2.08547 2.08814 2.09009 2.08687 2.09121 2.08874 2.08845 2.09095 2.09119 2.08876 2.08846 2.09093 2.09439 2.09495 2.09438 2.09495 1.99499 1.99575 1.93443 2.08151 1.91475 1.82955 1.80873 1.87406 1.93361 2.08192 1.91508 1.82917 1.80854 1.87461 1.80747 1.82290 1.95745 1.87536 1.99552 1.98841 1.80734 1.82265 1.95741 1.87559 1.99553 1.98854 1.73670 1.92221 1.97288 1.91855 1.97878 1.92691 1.73237 1.91938 1.96978 1.91986 1.98120 1.93236 1.73666 1.92233 1.97289 1.91853 1.97868 1.92693 1.73232 1.91929 1.96993 1.91981 1.98126 1.93233 1.74875 1.95886 1.94149 1.99531 1.93975 1.87914 1.75702 1.93225 1.94714 1.92851 2.00023 1.89603 1.74890 1.95856 1.94154 1.99508 1.93994 1.87929 1.75735 1.93219 1.94750 1.92860 1.99980 1.89579 1.75673 1.95645 1.95284 1.92248 1.98915 1.88560 1.75553 1.95375 1.95491 1.98759 1.92369 1.88751 1.75678 1.95654 1.95262 1.92253 1.98916 1.88563 1.75564 1.95373 1.95495 1.98752 1.92365 1.88750 1.95016 1.91358 1.90871 1.91148 1.91035 1.86772 1.95018 1.91362 1.90867 1.91149 1.91023 1.86781 -3.11951 -2.24795 -0.12204 2.04835 -2.23827 -0.11328 2.05853 2.26034 -2.06153 0.10013 -0.00722 1.95410 -2.16742 -1.97005 -0.00872 2.15293 -2.73167 1.42727 -0.67945 -0.55433 -2.67857 1.49789 1.36157 -0.76268 -2.86940 2.63623 0.59628 -1.51753 0.56977 -1.47019 2.69919 -1.36049 2.88274 0.76893 2.26031 -2.06145 0.10019 -0.00695 1.95448 -2.16707 -1.97018 -0.00874 2.15289 -2.73091 1.42835 -0.67838 -0.55470 -2.67862 1.49783 1.36105 -0.76288 -2.86961 2.63540 0.59519 -1.51851 0.56982 -1.47038 2.69910 -1.36015 2.88283 0.76913 0.56642 -1.47639 2.68533 -1.35640 2.88398 0.76251 2.70149 0.65868 -1.46279 -0.55509 -2.67189 1.48782 1.35708 -0.75972 -2.88321 -2.69668 1.46971 -0.65378 0.56633 -1.47660 2.68518 -1.35624 2.88402 0.76261 2.70127 0.65834 -1.46306 -0.55508 -2.67186 1.48784 1.35692 -0.75986 -2.88335 -2.69654 1.46987 -0.65361 0.91777 3.01588 -1.13574 -1.09688 1.00124 3.13280 3.02183 -1.16324 0.96833 -0.92873 1.13902 -3.02173 1.08871 -3.12673 -1.00429 -3.02849 -0.96074 1.16170 0.94957 3.07214 -1.16824 -0.94695 1.17562 -3.06476 3.14043 -1.02019 1.02261 -0.92898 1.11373 -3.02063 1.08402 3.12674 -1.00762 -3.03196 -0.98924 1.15957 0.92120 3.01380 -1.14466 -1.09145 1.00115 3.12588 3.01579 -1.17479 0.94993 -0.94156 -3.06535 1.17530 0.94909 -1.17470 3.06594 -3.13030 1.02911 -1.01344 0.91825 3.01598 -1.13546 -1.09639 1.00134 3.13308 3.02218 -1.16327 0.96847 -0.92895 1.13894 -3.02172 1.08860 -3.12669 -1.00417 -3.02866 -0.96076 1.16176 0.94951 3.07213 -1.16815 -0.94702 1.17561 -3.06467 3.14049 -1.02007 1.02284 -0.92915 1.11371 -3.02124 1.08375 3.12661 -1.00834 -3.03224 -0.98938 1.15886 0.92120 3.01382 -1.14473 -1.09129 1.00133 3.12596 3.01597 -1.17460 0.95003 -0.94142 -3.06527 1.17533 0.94910 -1.17476 3.06584 -3.13025 1.02908 -1.01351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000027 0.007925 0.001959 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.532976e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 2 3 4 5 11 12 6 13 14 15 16 21 17 18 22 11 15 19 23 12 16 19 24 13 17 20 25 14 18 20 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.29 1.4868 1.4869 1.6073 1.5552 1.5636 1.6086 1.555 1.5628 1.5577 1.5578 1.102 1.5576 1.5576 1.102 1.5526 1.554 1.5647 1.1056 1.5517 1.5524 1.5633 1.1054 1.5526 1.5541 1.5647 1.1056 1.5516 1.5524 1.5634 1.1054 1.1037 1.1051 1.1061 1.1043 1.1038 1.1049 1.106 1.1043 1.1067 1.1054 1.1052 1.1065 1.1067 1.1054 1.1052 1.1065 1.1083 1.1086 1.1083 1.1086 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 1 1 1 1 5 5 11 2 2 2 6 6 13 3 3 3 15 15 16 4 4 4 17 17 18 11 11 11 15 15 19 12 12 12 16 16 19 13 13 13 17 17 20 14 14 14 18 18 20 3 3 3 7 7 27 3 3 3 8 8 29 4 4 4 9 9 31 4 4 4 10 10 33 5 5 5 7 7 35 5 5 5 8 8 37 6 6 6 9 9 39 6 6 6 10 10 41 7 7 7 8 8 43 9 9 9 10 10 45 1 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 3 4 5 11 12 11 12 12 6 13 14 13 14 14 15 16 21 16 21 21 17 18 22 18 22 22 15 19 23 19 23 23 16 19 24 19 24 24 17 20 25 20 25 25 18 20 26 20 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 10 41 42 41 42 42 8 43 44 43 44 44 10 45 46 45 46 46 114.3202 114.3453 110.856 119.2321 109.7348 104.8323 103.6374 107.3467 110.7771 119.2514 109.781 104.797 103.622 107.4052 103.5729 104.4607 112.2063 107.424 114.3148 113.8973 103.5559 104.4346 112.2161 107.4432 114.313 113.9089 99.4967 110.1151 113.0431 109.9405 113.39 110.3966 99.2642 109.9703 112.8495 110.0023 113.5217 110.7126 99.4883 110.1271 113.0439 109.9378 113.3827 110.4014 99.2656 109.9594 112.8616 110.0021 113.5235 110.7086 100.2009 112.225 111.2634 114.329 111.1482 107.6371 100.6615 110.7011 111.5546 110.5013 114.6096 108.6475 100.2161 112.182 111.2759 114.3151 111.1548 107.6585 100.6872 110.6796 111.5873 110.5232 114.567 108.6337 100.6511 112.0802 111.8831 110.1573 113.9981 108.0272 100.5837 111.9312 111.9911 113.8968 110.2323 108.145 100.6599 112.0847 111.8561 110.1627 114.0039 108.0301 100.5941 111.9231 111.9914 113.8942 110.2318 108.1459 111.7367 109.6423 109.3507 109.5128 109.4661 107.0154 111.739 109.6426 109.3467 109.5151 109.4559 107.025 -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 = -0.0001|-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 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 3 2 2 2 1 1 1 1 1 1 11 11 11 12 12 12 1 1 1 5 5 5 12 12 12 1 1 1 5 5 5 11 11 11 2 2 2 13 13 13 14 14 14 2 2 2 6 6 6 14 14 14 2 2 2 6 6 6 13 13 13 3 3 3 16 16 16 21 21 21 3 3 3 15 15 15 21 21 21 4 4 4 18 18 18 22 22 22 4 4 4 17 17 17 22 22 22 15 15 15 19 19 19 23 23 23 11 11 11 19 19 19 23 23 23 11 11 11 15 15 15 23 23 23 16 16 16 19 19 19 24 24 24 12 12 12 19 19 19 24 24 24 12 12 12 16 16 16 24 24 24 17 17 17 20 20 20 25 25 25 13 13 13 20 20 20 25 25 25 13 13 13 17 17 17 25 25 25 18 18 18 20 20 20 26 26 26 14 14 14 20 20 20 26 26 26 14 14 14 18 18 18 26 26 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 4 5 11 12 6 13 14 15 16 21 15 16 21 15 16 21 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 17 18 22 17 18 22 17 18 22 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 7 35 36 7 35 36 7 35 36 8 37 38 8 37 38 8 37 38 9 39 40 9 39 40 9 39 40 10 41 42 10 41 42 10 41 42 3 27 28 3 27 28 3 27 28 5 35 36 5 35 36 5 35 36 8 43 44 8 43 44 8 43 44 3 29 30 3 29 30 3 29 30 5 37 38 5 37 38 5 37 38 7 43 44 7 43 44 7 43 44 4 31 32 4 31 32 4 31 32 6 39 40 6 39 40 6 39 40 10 45 46 10 45 46 10 45 46 4 33 34 4 33 34 4 33 34 6 41 42 6 41 42 6 41 42 9 45 46 9 45 46 9 45 -178.7368 -129.1299 -7.3186 116.9962 -128.0224 -6.3157 118.1399 129.4734 -118.1692 5.6891 -0.4298 111.9276 -124.2141 -112.8643 -0.5069 123.3514 -156.5121 81.7717 -38.9067 -31.7456 -153.4618 85.8598 78.0243 -43.6919 -164.3703 151.0824 34.2028 -86.914 32.642 -84.2376 154.6456 -77.9526 165.1678 44.051 129.4545 -118.1831 5.6779 -0.3954 111.967 -124.172 -112.8751 -0.5127 123.3483 -156.4349 81.8761 -38.8088 -31.7915 -153.4805 85.8346 77.969 -43.72 -164.4049 151.0118 34.1024 -87.0042 32.6496 -84.2597 154.6336 -77.9211 165.1696 44.063 32.4629 -84.5816 153.8963 -77.7197 165.2358 43.7137 154.8562 37.8117 -83.7104 -31.7899 -153.0875 85.2671 77.7796 -43.5179 -165.1633 -154.5532 84.1492 -37.4962 32.4488 -84.6086 153.8818 -77.7047 165.2378 43.7283 154.8416 37.7841 -83.7255 -31.7839 -153.0808 85.2783 77.7629 -43.5339 -165.1748 -154.5482 84.155 -37.486 52.5641 172.7716 -65.1266 -62.8725 57.335 179.4368 173.1322 -66.6604 55.4414 -53.2005 65.2557 -173.1249 62.3695 -179.1743 -57.5549 -173.5153 -55.0592 66.5602 54.4267 176.0345 -66.9226 -54.2233 67.3844 -175.5727 179.9417 -58.4506 58.5923 -53.2108 63.8166 -173.0401 62.1315 179.1589 -57.6978 -173.7107 -56.6833 66.46 52.7641 172.6564 -65.5862 -62.5535 57.3387 179.0961 172.7704 -67.3373 54.4201 -53.977 -175.6595 67.3055 54.3572 -67.3253 175.6397 -179.3647 58.9528 -58.0822 52.6144 172.7735 -65.1014 -62.8194 57.3397 179.4648 173.1692 -66.6716 55.4535 -53.2214 65.2468 -173.1219 62.3571 -179.1748 -57.5434 -173.5289 -55.0607 66.5706 54.4231 176.0354 -66.9122 -54.2218 67.3906 -175.5571 179.9511 -58.4365 58.6158 -53.2274 63.7975 -173.0919 62.1114 179.1363 -57.7531 -173.7355 -56.7107 66.3999 52.7668 172.6546 -65.5891 -62.5392 57.3486 179.105 172.7889 -67.3232 54.4331 -53.9758 -175.6618 67.2962 54.3544 -67.3316 175.6264 -179.3683 58.9457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.2059999999999 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:19.2,20.2/rA:46N2N2CCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;;;s3s7;s3s8;s4s9;s4s10;s5s7;s5s8;s6s9;s6s10;s7s8;s9s10;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.251454 0.000000 1.451465 2.244746 0.000000 2.253866 1.461887 3.577208 0.000000 2.520929 3.634103 1.566536 4.772056 0.000000 3.641628 2.529604 4.771948 1.566637 6.136197 0.000000 3.653276 4.245443 2.349901 5.616207 2.367448 6.614030 0.000000 3.649112 4.255435 2.349900 5.620722 2.367539 6.639344 2.578993 0.000000 4.255406 3.663144 5.616442 2.350070 6.614544 2.367486 7.401076 7.834673 0.000000 4.265300 3.658984 5.620986 2.349937 6.639863 2.367483 7.834646 7.395785 2.578987 0.000000 2.482396 2.830073 1.531374 4.182196 2.457201 5.107948 1.531220 2.957220 5.957517 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2.811936 7.121378 1.558799 1.559018 8.254207 8.245050 2.526490 2.526537 6.851957 6.841360 2.525059 2.525021 8.098281 8.089252 0.000000 4.761413 4.242707 6.197693 2.789667 7.121890 2.811871 8.254176 8.245025 1.558799 1.558903 6.851606 6.841232 2.526320 2.526390 8.098775 8.089732 2.525090 2.525041 8.921162 0.000000 2.636394 3.877800 2.265822 4.743879 1.093098 6.234449 3.337452 3.337528 6.366069 6.408755 3.267950 3.268201 4.875288 4.928761 2.204133 2.204237 6.943440 6.980788 3.896013 6.772288 0.000000 3.882326 2.641331 4.743044 2.265504 6.233644 1.093025 6.364757 6.407449 3.337406 3.337435 4.873901 4.927609 3.267680 3.267845 6.942527 6.979857 2.204205 2.204329 6.770963 3.895935 6.516262 0.000000 4.551047 5.030149 3.355229 6.361072 3.370483 7.248940 1.093033 3.539008 7.976947 8.650667 2.200329 3.967966 6.576696 7.350791 2.200828 3.961805 7.846609 8.502896 2.212501 8.966211 4.254563 6.930439 0.000000 4.545495 5.044663 3.355321 6.368035 3.370638 7.288425 3.538923 1.093047 8.653764 7.965657 3.967913 2.200231 7.344502 6.552575 3.961904 2.200771 8.539436 7.871807 2.212618 8.952052 4.254739 6.997283 4.393010 0.000000 5.039844 4.560291 6.361402 3.355405 7.249611 3.370491 7.977110 8.650830 1.093004 3.538954 6.576558 7.350877 2.200231 3.967922 7.847307 8.503506 2.200793 3.961840 8.966382 2.212500 6.931894 4.254523 8.464304 9.525234 0.000000 5.054087 4.554623 6.368254 3.355262 7.288943 3.370512 8.653715 7.965617 3.538941 1.093013 7.344147 6.552412 3.967896 2.200245 8.539889 7.872318 3.961882 2.200653 8.952046 2.212598 6.998579 4.254595 9.525062 8.441017 4.392999 0.000000 2.980762 2.875056 2.211130 4.233956 3.412359 4.845198 2.196396 3.283346 6.045684 6.491594 1.095459 2.632949 4.816770 5.346219 3.341497 4.107258 5.630769 6.087724 2.785907 6.966767 4.262859 4.389043 2.621203 4.125136 6.719532 7.394275 0.000000 2.633917 2.955106 2.189894 4.065488 2.922626 4.997503 2.181603 3.976598 5.468820 6.395728 1.097494 3.441409 4.088876 5.225203 2.602577 4.166662 5.429451 6.325565 3.495472 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1.105558 3.547897 8.541108 8.416675 2.230844 3.998329 7.353140 7.206321 2.236342 4.002801 7.992403 7.866307 2.208206 9.231311 4.318292 6.211228 0.000000 4.579480 5.580405 3.415352 6.808655 3.413026 8.072896 3.550610 1.105442 8.604143 8.903642 4.003746 2.227531 7.066135 7.415809 4.005726 2.236436 8.807030 9.093293 2.210965 9.318609 4.310733 7.925010 4.393326 0.000000 4.941740 4.701375 6.403280 3.403143 6.911785 3.415048 8.540801 8.413798 1.105562 3.548068 7.350298 7.200380 2.230793 3.998257 7.996319 7.867647 2.236334 4.002907 9.229120 2.208270 6.216801 4.318298 9.361555 9.157491 0.000000 5.587399 4.579526 6.814145 3.415081 8.080822 3.413003 8.608662 8.905524 3.550667 1.105424 7.070012 7.416648 4.004046 2.227598 8.815505 9.099205 4.005746 2.236470 9.320417 2.210999 7.935871 4.310822 9.161619 9.621545 4.393427 0.000000 3.103404 3.046200 2.221577 4.464019 3.461549 5.300209 2.245140 3.319480 6.805886 6.228596 1.103676 2.648480 5.578882 4.874770 3.397519 4.164993 6.567900 5.989414 2.837982 7.184840 4.287399 4.925086 2.681331 4.158328 7.731603 6.848630 0.000000 2.803197 2.583493 2.210547 3.962183 2.974622 4.362244 2.206767 4.015792 6.128867 5.909001 1.105064 3.480726 5.084090 4.816844 2.637514 4.229131 5.541434 5.307922 3.527933 6.741682 3.495254 3.711562 2.567366 5.065361 7.030889 6.698283 1.782788 0.000000 2.582417 3.639817 2.211531 4.575279 2.937867 6.014403 4.000143 2.198469 6.208072 6.583650 3.477338 1.106054 4.656994 5.131909 4.199063 2.609900 6.638371 6.982338 3.520214 6.861269 3.447853 6.130881 5.054082 2.561371 6.750002 7.319849 3.633505 4.330591 0.000000 2.994343 3.565226 2.221040 4.755853 3.450842 6.091504 3.315299 2.248189 6.836114 6.566084 2.643197 1.104296 5.369449 5.029399 4.156431 3.394628 7.081502 6.831333 2.840723 7.234183 4.272061 6.069187 4.159555 2.680735 7.590685 7.165235 2.300999 3.623371 1.795523 0.000000 3.053554 3.103841 4.469701 2.220953 5.310832 3.461953 6.812209 6.230957 2.245019 3.319771 5.583400 4.874261 1.103821 2.648650 6.579121 5.997150 3.397482 4.165191 7.188014 2.838046 4.939699 4.287657 7.737850 6.848542 2.681235 4.158654 5.787162 5.611737 4.319959 5.155774 0.000000 2.576543 2.803069 3.957743 2.210402 4.365698 2.974549 6.129153 5.904473 2.206680 4.015813 5.081085 4.807810 1.104923 3.480643 5.547213 5.308763 2.637121 4.228888 6.738948 3.527944 3.719780 3.494919 7.031943 6.692036 2.567416 5.065416 5.604564 4.937499 4.429031 5.369433 1.783035 0.000000 3.649432 2.581784 4.582582 2.210558 6.023730 2.937794 6.214243 6.584758 3.999956 2.198664 4.663223 5.131826 3.477137 1.106032 6.648908 6.988113 4.198833 2.610000 6.863091 3.520287 6.143279 3.447748 6.756052 7.318238 5.053952 2.561965 4.321137 4.439437 5.261284 4.771762 3.633397 4.330024 0.000000 3.580995 2.995713 4.768416 2.220805 6.105967 3.451484 6.846556 6.572659 3.315500 2.247641 5.379721 5.035014 2.644270 1.104343 7.096219 6.842631 4.156762 3.394472 7.241009 2.840307 6.086699 4.272794 7.600545 7.168947 4.159833 2.679887 5.161432 5.382510 4.777510 4.820252 2.302089 3.624484 1.795388 0.000000 3.776126 4.157075 2.952456 5.383603 2.224259 5.634937 2.196599 4.011621 7.061126 7.604823 2.625907 4.215488 6.020894 6.625434 1.106726 3.487606 6.341676 6.927532 3.520605 8.077110 2.515049 4.881266 2.557065 5.066992 7.722152 8.548461 3.690055 2.405307 4.941551 4.855104 6.624858 5.431493 6.521665 7.125702 0.000000 4.604021 5.335626 3.446630 6.628129 2.220763 7.147917 2.243658 3.313646 8.275234 8.956375 3.397307 4.153552 7.062050 7.821557 1.105380 2.644279 7.764309 8.468403 2.833148 9.345701 2.776303 6.515155 2.683234 4.163917 8.838021 9.894548 4.353605 3.702583 4.840114 4.920433 7.472121 6.371986 7.743890 8.126694 1.789941 0.000000 4.544847 5.659183 3.456174 6.841322 2.221341 7.766087 3.312287 2.240860 8.317059 9.206266 4.163210 3.390879 6.914526 7.929691 2.643709 1.105220 8.219605 9.094828 2.828833 9.398534 2.774431 7.430005 4.155195 2.686816 8.733528 10.127104 4.924114 4.868337 3.677261 4.351102 7.010825 6.185015 8.012222 7.925357 3.634905 2.297268 0.000000 3.635885 4.900365 2.974066 5.865089 2.223103 7.013396 4.012943 2.196011 7.149201 8.149030 4.229750 2.623461 5.683000 6.863794 3.486624 1.106550 7.344746 8.295317 3.519376 8.189246 2.505388 6.926247 5.064870 2.554846 7.488052 9.048736 4.866615 4.973404 2.377835 3.687882 5.584343 4.999715 7.109805 6.681308 4.354527 3.634011 1.791003 0.000000 4.142750 3.775799 5.371743 2.953248 5.629667 2.224212 7.054328 7.595029 2.196724 4.011690 6.010529 6.611992 2.625746 4.215412 6.339270 6.921655 1.106698 3.487580 8.068571 3.520653 4.878892 2.514882 7.716415 8.537921 2.557117 5.067007 6.611492 5.422867 6.508152 7.108850 3.690030 2.404910 4.941193 4.855691 5.797453 7.159279 7.638639 6.854379 0.000000 5.325574 4.603584 6.619133 3.447248 7.144291 2.220359 8.269181 8.948320 2.243825 3.313602 7.053144 7.810662 3.397235 4.153368 7.762430 8.464200 1.105402 2.644139 9.338138 2.833182 6.514368 2.775966 8.832426 9.885688 2.683372 4.163786 7.460034 6.364427 7.733534 8.111961 4.353621 3.702282 4.839881 4.920486 7.159309 8.662649 9.245977 8.425029 1.789968 0.000000 5.655040 4.544493 6.836919 3.456720 7.765916 2.221032 8.313676 9.200758 3.312478 2.240856 6.909130 7.922191 4.163341 3.390839 8.220602 9.093388 2.643833 1.105223 9.393092 2.828960 7.432932 2.774319 8.730169 10.120395 4.155348 2.686737 7.001652 6.181454 8.005650 7.913462 4.924306 4.868123 3.677406 4.350820 7.641821 9.248140 9.968386 9.197089 3.634951 2.297200 0.000000 4.899603 3.635426 5.863439 2.974405 7.015542 2.222890 7.147993 8.144611 4.013033 2.196024 5.680209 6.857653 4.229838 2.623488 7.348262 8.295304 3.486630 1.106542 8.185054 3.519485 6.931685 2.505316 7.486907 9.042660 5.064949 2.554955 5.576958 4.999885 7.104514 6.670274 4.866800 4.973083 2.378010 3.687683 6.860749 8.429233 9.198327 8.529439 4.354440 3.633845 1.791009 0.000000 5.258820 6.005458 3.781811 7.444772 3.384660 8.333465 2.200564 2.197695 9.435258 9.625882 3.515441 3.510747 8.021837 8.234760 2.852715 2.849250 9.215142 9.407019 1.108345 10.227218 4.416606 7.854025 2.534886 2.539597 10.100850 10.393212 3.875524 4.375060 4.364224 3.878885 8.132015 7.569701 7.951053 8.314374 3.847523 2.692207 2.685379 3.843718 8.848361 10.198756 10.359051 9.190720 0.000000 4.782796 5.306732 3.380215 6.748168 3.782701 7.743609 2.197002 2.197313 8.937181 8.696535 2.846955 2.847489 7.523771 7.241254 3.512342 3.511615 8.821612 8.587746 1.108646 9.481155 4.882017 7.360440 2.531440 2.533507 9.717808 9.331094 2.690242 3.846765 3.850927 2.698071 7.544408 7.312411 6.801570 7.276002 4.362788 3.871006 3.867191 4.362667 8.667632 9.797525 9.606637 8.249331 1.782321 0.000000 6.005894 5.258735 7.444825 3.781752 8.337414 3.384598 9.436002 9.624685 2.200556 2.197812 8.020868 8.231565 3.515499 3.510638 9.219886 9.409802 2.852772 2.849441 10.226060 1.108330 7.860915 4.416646 10.101456 10.390695 2.534868 2.539612 8.127585 7.570424 7.948538 8.306967 3.875518 4.374995 4.364429 3.878338 8.854825 10.204619 10.363186 9.193728 3.847573 2.692297 2.685614 3.843936 11.215006 10.492843 0.000000 5.312811 4.782664 6.753080 3.379429 7.751975 3.782666 8.941900 8.699009 2.196947 2.197277 7.527174 7.241986 2.846982 2.847101 8.830400 8.594479 3.512346 3.511622 9.483610 1.108643 7.371908 4.881984 9.722206 9.331826 2.531601 2.533469 7.544131 7.317754 6.802885 7.272271 2.690126 3.846813 3.850779 2.697215 8.678140 9.807152 9.614479 8.256306 4.362830 3.871109 3.867285 4.362645 10.496267 9.696195 1.782417 0.000000 0.9617113 0.1718015 0.1700991 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= 248 248 248 248 248 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 74418 LenC2= 13340 LenP2D= 42857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.03D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 247 247 247 247 247 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -809.405940648462 -809.562239066621 -0.156298418159 -809.825071069794 -0.262832003173 -809.833012447141 -0.007941377347 -809.837783749498 -0.004771302357 -809.838003677601 -0.000219928103 -809.838144667366 -0.000140989765 -809.838832583914 -0.000687916548 -809.838845340928 -0.000012757014 -809.838844942573 0.000000398355 -809.838845563283 -0.000000620710 -809.838845608916 -0.000000045633 -809.838845609421 -0.000000000505 -809.838845609488 -0.000000000067 -809.838845609540 -0.000000000052 -809.838845610 15 8.068960335567e+02 -5.218640346895e+03 1.933525345749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 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. 2.15409158e-03 -6.41906233e-03 4.62577724e-04 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 7 7 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 0.013170647 0.000310003 -0.037968878 -0.019600531 0.000332010 0.036790788 -0.001771046 0.000019444 -0.003856153 0.006483838 0.000144013 0.004555327 0.008995770 0.000101331 -0.008625365 -0.008471600 0.000097684 0.008665092 0.002383300 0.000105512 0.000790542 0.002515396 -0.000099609 0.000924456 -0.002403905 0.000073629 -0.000775151 -0.002446143 -0.000115039 -0.000921526 0.005086102 0.007033769 0.013661689 0.005408044 -0.007656692 0.013077573 -0.004285302 0.006742706 -0.013377777 -0.004728207 -0.007523981 -0.012869333 0.003881191 0.005467950 -0.005456977 0.003764838 -0.005239995 -0.005780836 -0.003903094 0.005390963 0.005429784 -0.003815456 -0.005227865 0.005803299 -0.002205896 0.000012342 -0.001716366 0.002100151 0.000043982 0.001744663 -0.007409047 0.000016764 -0.002028283 0.007356792 0.000018340 0.002130797 0.004775416 0.004855975 0.004734084 0.004779988 -0.005039713 0.004500287 -0.004778389 0.004872326 -0.004738999 -0.004788157 -0.005053084 -0.004516778 -0.005055933 -0.002722913 0.003538594 -0.002044581 0.004772894 -0.003035846 -0.002030582 -0.004714825 -0.003338454 -0.005146356 0.002656144 0.003770962 0.004993182 -0.002688643 -0.003608832 0.001997468 0.004873332 0.003015283 0.001966667 -0.004773323 0.003276620 0.005084218 0.002607908 -0.003785872 -0.001156318 0.007218362 -0.000931601 0.005235228 -0.001492421 -0.004799387 0.005264263 0.001712362 -0.004738423 -0.001095006 -0.007174547 -0.001286864 0.001185790 0.007278274 0.000953955 -0.005231743 -0.001496944 0.004813606 -0.005193762 0.001716571 0.004723471 0.001097631 -0.007164559 0.001281904 0.007158332 0.000020235 -0.000913124 0.000178059 -0.000167404 0.007546059 -0.007123962 0.000020090 0.000898042 -0.000177296 -0.000163359 -0.007556051 0.037968878 0.006841011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -809.858870095103 -809.858956103406 -0.000086008303 -809.858957254898 -0.000001151493 -809.858959955937 -0.000002701038 -809.858960537649 -0.000000581713 -809.858960611502 -0.000000073853 -809.858960612340 -0.000000000838 -809.858960612470 -0.000000000130 -809.858960612477 -0.000000000007 -809.858960612 9 8.055797461140e+02 -5.157071059025e+03 1.903632753963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.023083 -14.022924 -9.920365 -9.920357 -9.896421 -9.896390 -9.894013 -9.893882 -9.893873 -9.893844 -9.885730 -9.885720 -9.884956 -9.884800 -9.882700 -9.882683 -9.882396 -9.882356 -9.876279 -9.876195 -0.926197 -0.802825 -0.792022 -0.701976 -0.697018 -0.696602 -0.662849 -0.661582 -0.654592 -0.598983 -0.579373 -0.579330 -0.557186 -0.530822 -0.516850 -0.516022 -0.477090 -0.476838 -0.469923 -0.459725 -0.458247 -0.404415 -0.398993 -0.397578 -0.390415 -0.388723 -0.388702 -0.373656 -0.355071 -0.352770 -0.351678 -0.349561 -0.348264 -0.332900 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1.145582 1.392064 0.954664 1.708136 1.647877 1.175188 1.588477 1.496561 1.712791 1.651234 1.790087 2.285143 2.220534 2.102902 2.201021 2.174331 1.941728 2.300138 1.656795 1.711191 2.602382 2.416755 2.158172 2.268922 2.417552 2.566295 2.660727 2.728192 2.356154 2.271964 2.035958 2.490811 2.314911 2.176505 2.316981 2.100110 2.155966 1.936287 2.102711 1.985584 2.087912 1.963509 1.788431 1.465201 1.527011 1.282809 1.243744 1.678540 1.605915 1.862095 1.908418 1.789523 1.613806 2.208113 2.614655 2.193300 2.400830 2.370017 2.370340 2.961897 2.913356 2.951965 3.027041 3.033902 3.061483 2.922277 3.138933 3.110554 2.832241 3.175967 3.134298 3.155548 3.167171 3.086737 2.899655 2.965232 2.929704 2.807833 2.778738 2.783955 2.814243 2.907930 2.738946 2.966458 2.743069 2.771283 3.007674 2.825480 2.800656 2.776536 2.809064 2.777925 2.799273 2.793933 3.003474 2.842158 2.812190 2.880065 2.911991 3.092523 2.949729 3.162264 3.191883 3.945035 3.968713 57.422700 57.422924 57.417837 57.417303 57.416568 57.419871 57.421044 57.412890 57.399637 57.394421 57.398472 57.390209 57.365009 57.373825 57.372565 57.368998 57.390186 57.390491 80.093047 80.042288 8.055797461140D+02 PT10933.100S 2017-07-21T17:44:55.000+02:00 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 N N 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 -0.082852 -0.088265 0.325583 0.329957 -0.263462 -0.264056 -0.129764 -0.129607 -0.130054 -0.129917 -0.625177 -0.625635 -0.624326 -0.624904 -0.499549 -0.499516 -0.499532 -0.499426 -0.436116 -0.435885 0.257551 0.257501 0.228414 0.228382 0.228415 0.228389 0.263801 0.217946 0.218326 0.263676 0.263413 0.217816 0.218134 0.263305 0.213641 0.227440 0.227473 0.213787 0.213692 0.227401 0.227370 0.213779 0.203412 0.203041 0.203327 0.203074 0.00000 -9.89639 -9.89401 -9.89388 -9.89387 -9.89384 -9.88573 -9.88572 -9.88496 -9.88480 -9.88270 -9.88268 -9.88240 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.02308 -14.02292 -9.92037 -9.92036 -9.89642 -9.89639 -9.89401 -9.89388 -9.89387 -9.89384 -9.88573 -9.88572 -9.88496 -9.88480 -9.88270 -9.88268 -9.88240 -9.88236 -9.87628 -9.87620 -0.92620 -0.80282 -0.79202 -0.70198 -0.69702 -0.69660 -0.66285 -0.66158 -0.65459 -0.59898 -0.57937 -0.57933 -0.55719 -0.53082 -0.51685 -0.51602 -0.47709 -0.47684 -0.46992 -0.45972 -0.45825 -0.40441 -0.39899 -0.39758 -0.39042 -0.38872 -0.38870 -0.37366 -0.35507 -0.35277 -0.35168 -0.34956 -0.34826 -0.33290 -0.33265 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.16004 0.82988 0.90440 0.89406 0.92468 0.77089 1.12046 0.03265 0.26347 0.19928 1.16004 0.82988 0.90440 0.89423 0.92472 0.77085 1.12038 0.03241 0.26347 0.19915 1.17445 0.81383 0.73451 0.51353 0.80095 0.86158 0.87498 -0.01129 -0.00974 0.02901 1.17445 0.81383 0.73451 0.51363 0.80083 0.86153 0.87505 -0.01131 -0.00970 0.02891 1.17438 0.81408 0.72230 0.60878 0.85830 0.86315 0.87098 0.08241 0.12323 0.09618 1.17439 0.81408 0.72241 0.60840 0.85848 0.86250 0.87089 0.08356 0.12268 0.09588 1.17436 0.81413 0.72224 0.58101 0.85821 0.84841 0.89395 0.01981 0.03716 0.16965 1.17437 0.81414 0.72454 0.57052 0.86865 0.87434 0.85800 0.06091 0.11733 0.05862 1.17436 0.81413 0.72228 0.58090 0.85823 0.84838 0.89393 0.01950 0.03739 0.16961 1.17437 0.81414 0.72454 0.57057 0.86906 0.87393 0.85799 0.06151 0.11629 0.05890 1.17429 0.81412 0.72282 0.65378 0.87106 0.92222 0.86705 0.10259 0.30952 0.11600 1.17433 0.81411 0.72507 0.66054 0.85486 0.87078 0.92501 0.09867 0.15614 0.28041 1.17429 0.81412 0.72277 0.65400 0.87140 0.92204 0.86718 0.10312 0.30915 0.11596 1.17433 0.81412 0.72501 0.66053 0.85484 0.87138 0.92490 0.09825 0.15655 0.28046 1.17432 0.81418 0.72320 0.64603 0.90198 0.88285 0.86502 0.23296 0.13374 0.11292 1.17432 0.81416 0.72420 0.64449 0.88442 0.87247 0.89364 0.18558 0.13633 0.15977 1.17432 0.81418 0.72322 0.64606 0.90196 0.88282 0.86508 0.23277 0.13367 0.11307 1.17432 0.81416 0.72421 0.64444 0.88409 0.87285 0.89369 0.18455 0.13720 0.15984 1.17432 0.81421 0.72241 0.63214 0.89086 0.89045 0.86671 0.17171 0.14922 0.10874 1.17432 0.81421 0.72241 0.63223 0.89068 0.89070 0.86661 0.17149 0.14954 0.10856 0.51795 0.23890 0.51796 0.23899 0.51877 0.26545 0.51854 0.26290 0.51878 0.26546 0.51856 0.26286 0.51588 0.25333 0.51191 0.25865 0.51292 0.26419 0.51600 0.24745 0.51584 0.25381 0.51189 0.25765 0.51291 0.26407 0.51600 0.24764 0.51568 0.27302 0.51570 0.26734 0.51565 0.26662 0.51561 0.27112 0.51568 0.27289 0.51568 0.26744 0.51564 0.26667 0.51560 0.27108 0.51432 0.29079 0.51426 0.29090 0.51433 0.29076 0.51426 0.29099 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 N N 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 -0.099803 -0.099537 0.218193 0.218269 -0.213791 -0.213264 -0.118940 -0.121419 -0.118708 -0.121286 -0.553453 -0.559927 -0.554023 -0.560372 -0.487203 -0.489395 -0.487161 -0.489352 -0.420758 -0.420757 0.243145 0.243054 0.215773 0.218564 0.215763 0.218581 0.230794 0.229434 0.222891 0.236551 0.230351 0.230457 0.223015 0.236358 0.211300 0.216953 0.217733 0.213276 0.211432 0.216879 0.217689 0.213317 0.194886 0.194837 0.194907 0.194747 0.00000 -2.76211480e-04 -1.37730968e-02 4.11380808e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0007 -0.0350 0.0010 0.0350 -112.3016 -118.7115 -121.7985 -0.0180 0.0491 0.0239 5.3023 -1.1077 -4.1946 -0.0180 0.0491 0.0239 0.0981 -0.4550 0.0521 0.0053 0.9975 0.0228 0.0280 -0.6459 0.0029 0.0062 -7450.5508 -867.7908 -943.0657 2.3896 -75.3674 2.5164 0.0779 -52.1378 0.0175 -1393.4045 -1420.0325 -293.0963 0.0616 -16.4221 0.8708 0 -809.8589606 3.819E-9 7.29E-5 3.9421073,-0.8235131,-3.1185942,-0.0133979,0.0365244,0.0177818 C01 [X(C18H26N2)] -0.0002762 -0.0137731 0.0004114 @ -0.000043117 -0.000135469 -0.000159045 0.000053585 -0.000029758 0.000133573 0.000048260 -0.000095208 0.000248425 -0.000065548 0.000330002 -0.000143495 0.000272581 0.000152290 -0.000080390 -0.000141357 -0.000039113 -0.000048403 -0.000081868 0.000017263 -0.000054655 -0.000008775 -0.000052543 -0.000041902 0.000080701 0.000068495 0.000094341 -0.000033584 -0.000005948 0.000031498 0.000045935 -0.000133469 -0.000009708 -0.000119488 0.000166929 -0.000025818 -0.000089317 -0.000254336 -0.000002247 0.000124051 -0.000010280 0.000042156 -0.000087433 -0.000024012 -0.000005481 -0.000117010 0.000039757 0.000005196 0.000052145 -0.000036545 0.000014001 0.000075861 0.000033237 0.000015508 0.000039595 0.000040031 0.000040783 -0.000026393 0.000023575 -0.000013005 -0.000045868 -0.000070540 0.000043950 0.000047309 -0.000085957 -0.000046707 -0.000004477 0.000018561 0.000001303 -0.000006594 0.000025416 -0.000004541 0.000002126 0.000013565 -0.000000436 0.000009337 0.000018330 0.000009096 0.000049356 0.000090252 -0.000035172 -0.000022108 0.000036872 -0.000029056 0.000018842 -0.000020551 0.000007711 -0.000002018 -0.000001504 -0.000013612 -0.000046647 0.000144634 0.000024235 0.000054874 0.000045161 0.000012876 -0.000042097 -0.000029581 0.000003227 0.000028263 0.000012261 0.000009555 0.000052219 -0.000047029 -0.000005781 -0.000006699 -0.000040196 0.000041423 -0.000005778 -0.000038377 0.000007608 0.000035580 -0.000009696 0.000038059 -0.000048341 -0.000041436 -0.000000409 0.000004708 -0.000040633 -0.000061000 0.000001554 -0.000044815 -0.000003014 -0.000037955 -0.000012070 -0.000037770 -0.000021107 -0.000003736 0.000005063 -0.000001993 0.000016109 -0.000029084 0.000013966 -0.000007639 -0.000005400 -0.000005275 0.000017701 0.000026543 244.2059999999999 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:19.2,20.2/rA:46N2N2CCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;;;s3s7;s3s8;s4s9;s4s10;s5s7;s5s8;s6s9;s6s10;s7s8;s9s10;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000145448 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:19.2,20.2/rA:46N2N2CCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;;;s3s7;s3s8;s4s9;s4s10;s5s7;s5s8;s6s9;s6s10;s7s8;s9s10;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28473.inp" -scrdir="/scratch/" chk=000145448-Freq.chk nprocshared=8 mem=21GB #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 000145448 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000338 0.000082 0.064750 0.025588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.935003e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1637.9995737356 252 584 252 74 74 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:19.2,20.2/rA:46N2N2CCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;;;s3s7;s3s8;s4s9;s4s10;s5s7;s5s8;s6s9;s6s10;s7s8;s9s10;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.289986 0.000000 1.486777 2.335446 0.000000 2.335853 1.486870 3.696870 0.000000 2.548597 3.546205 1.607268 4.749788 0.000000 3.539084 2.548575 4.743629 1.608593 5.573034 0.000000 3.766906 4.211476 2.384267 5.681924 2.395018 6.357340 0.000000 3.681703 4.660512 2.397982 5.956464 2.392695 7.124227 2.589181 0.000000 4.208462 3.766845 5.679497 2.384306 6.360408 2.395168 7.768241 7.813844 0.000000 4.665019 3.681642 5.959659 2.397772 7.130817 2.392715 7.816905 8.134409 2.589309 0.000000 2.624448 2.788143 1.555248 4.272306 2.506373 5.011550 1.552622 2.990060 6.490509 6.309000 0.000000 2.495057 3.405989 1.563597 4.615818 2.492632 5.923739 2.981541 1.551692 6.537562 6.684437 2.512712 0.000000 2.787890 2.624593 4.272268 1.555027 5.017734 2.506665 6.493003 6.307128 1.552551 2.990344 5.252440 5.021278 0.000000 3.415296 2.495199 4.622673 1.562826 5.933508 2.492819 6.543684 6.686129 2.981411 1.551615 5.026756 5.202862 2.512854 0.000000 3.627491 4.266112 2.486935 5.593620 1.557695 6.132450 1.553994 2.985049 7.357681 7.894080 2.371013 3.445615 6.143849 6.753202 0.000000 3.544452 4.699567 2.502107 5.866666 1.557803 6.904287 2.986378 1.552383 7.407259 8.201647 3.458709 2.364998 5.956027 6.889425 2.511255 0.000000 4.256281 3.627174 5.585378 2.487622 6.130275 1.557602 7.353097 7.886625 1.554080 2.985126 6.136144 6.742471 2.370878 3.445524 6.851423 7.407404 0.000000 4.697560 3.544100 5.864192 2.502536 6.906159 1.557566 7.405806 8.197245 2.986505 1.552412 5.952618 6.882902 3.458834 2.364986 7.410649 8.181206 2.511297 0.000000 4.316273 5.005540 2.837144 6.451097 2.839281 7.399967 1.564663 1.563311 8.515686 8.579495 2.555334 2.551206 7.096750 7.166916 2.553732 2.552271 8.346054 8.411798 0.000000 5.007941 4.316238 6.452813 2.836874 7.405712 2.839295 8.517995 8.579294 1.564663 1.563423 7.097394 7.164608 2.555463 2.551065 8.352626 8.415898 2.553760 2.552382 9.227013 0.000000 2.582324 3.581537 2.266371 4.524576 1.101968 5.216943 3.376586 3.370644 5.782584 6.915979 3.300240 3.282987 4.543490 5.878100 2.248179 2.243191 5.517387 6.665677 3.937337 6.989008 0.000000 3.569767 2.582070 4.514017 2.267693 5.213189 1.101988 5.776033 6.906130 3.376683 3.370734 4.533016 5.864973 3.300332 3.283193 5.516314 6.660452 2.248090 2.243136 6.980049 3.937391 4.901581 0.000000 4.701379 4.945450 3.403120 6.406202 3.414971 6.909324 1.105558 3.547898 8.541108 8.416675 2.230844 3.998329 7.353140 7.206320 2.236342 4.002802 7.992403 7.866307 2.208207 9.231311 4.318292 6.211228 0.000000 4.579480 5.580405 3.415352 6.808655 3.413026 8.072895 3.550609 1.105440 8.604143 8.903641 4.003745 2.227531 7.066135 7.415808 4.005726 2.236435 8.807030 9.093292 2.210964 9.318609 4.310732 7.925010 4.393326 0.000000 4.941740 4.701375 6.403280 3.403142 6.911786 3.415048 8.540802 8.413799 1.105562 3.548068 7.350298 7.200380 2.230793 3.998257 7.996320 7.867647 2.236334 4.002907 9.229121 2.208270 6.216801 4.318298 9.361555 9.157491 0.000000 5.587400 4.579526 6.814145 3.415082 8.080822 3.413004 8.608662 8.905525 3.550668 1.105424 7.070013 7.416648 4.004047 2.227599 8.815506 9.099206 4.005746 2.236471 9.320417 2.211000 7.935872 4.310822 9.161620 9.621545 4.393427 0.000000 3.103404 3.046200 2.221577 4.464020 3.461550 5.300208 2.245139 3.319481 6.805887 6.228596 1.103677 2.648480 5.578882 4.874770 3.397519 4.164993 6.567900 5.989414 2.837982 7.184840 4.287399 4.925086 2.681331 4.158328 7.731603 6.848630 0.000000 2.803196 2.583493 2.210547 3.962184 2.974621 4.362245 2.206766 4.015792 6.128868 5.909001 1.105063 3.480725 5.084091 4.816844 2.637514 4.229131 5.541434 5.307923 3.527932 6.741683 3.495254 3.711563 2.567365 5.065359 7.030890 6.698284 1.782787 0.000000 2.582417 3.639817 2.211530 4.575279 2.937867 6.014402 4.000143 2.198469 6.208072 6.583650 3.477338 1.106054 4.656994 5.131908 4.199064 2.609900 6.638371 6.982337 3.520214 6.861269 3.447853 6.130881 5.054083 2.561371 6.750001 7.319849 3.633505 4.330591 0.000000 2.994343 3.565226 2.221039 4.755853 3.450841 6.091503 3.315299 2.248190 6.836113 6.566083 2.643196 1.104296 5.369449 5.029398 4.156431 3.394628 7.081501 6.831333 2.840723 7.234183 4.272060 6.069186 4.159555 2.680735 7.590684 7.165235 2.300999 3.623370 1.795523 0.000000 3.053555 3.103842 4.469701 2.220953 5.310833 3.461952 6.812209 6.230957 2.245020 3.319771 5.583400 4.874261 1.103822 2.648651 6.579121 5.997151 3.397482 4.165191 7.188014 2.838046 4.939699 4.287656 7.737851 6.848542 2.681235 4.158655 5.787163 5.611737 4.319959 5.155774 0.000000 2.576543 2.803069 3.957742 2.210402 4.365698 2.974548 6.129152 5.904473 2.206681 4.015813 5.081084 4.807809 1.104922 3.480643 5.547213 5.308763 2.637121 4.228887 6.738948 3.527944 3.719779 3.494918 7.031942 6.692035 2.567416 5.065417 5.604564 4.937498 4.429031 5.369433 1.783035 0.000000 3.649431 2.581784 4.582581 2.210558 6.023731 2.937794 6.214243 6.584758 3.999957 2.198663 4.663224 5.131826 3.477137 1.106031 6.648909 6.988113 4.198832 2.610000 6.863090 3.520287 6.143279 3.447748 6.756052 7.318238 5.053952 2.561965 4.321137 4.439438 5.261285 4.771762 3.633397 4.330024 0.000000 3.580994 2.995713 4.768415 2.220805 6.105967 3.451484 6.846556 6.572659 3.315501 2.247642 5.379720 5.035013 2.644270 1.104343 7.096219 6.842631 4.156762 3.394473 7.241008 2.840308 6.086698 4.272794 7.600545 7.168947 4.159833 2.679888 5.161432 5.382510 4.777509 4.820251 2.302089 3.624484 1.795389 0.000000 3.776125 4.157075 2.952456 5.383603 2.224259 5.634936 2.196599 4.011621 7.061126 7.604823 2.625906 4.215487 6.020893 6.625433 1.106726 3.487607 6.341676 6.927531 3.520605 8.077110 2.515049 4.881266 2.557065 5.066991 7.722152 8.548461 3.690054 2.405307 4.941551 4.855103 6.624859 5.431492 6.521664 7.125701 0.000000 4.604022 5.335626 3.446632 6.628130 2.220764 7.147917 2.243658 3.313646 8.275235 8.956376 3.397307 4.153553 7.062051 7.821557 1.105380 2.644280 7.764310 8.468403 2.833148 9.345701 2.776304 6.515155 2.683234 4.163917 8.838022 9.894550 4.353606 3.702583 4.840115 4.920433 7.472122 6.371986 7.743891 8.126694 1.789941 0.000000 4.544847 5.659183 3.456174 6.841322 2.221341 7.766086 3.312288 2.240859 8.317060 9.206266 4.163210 3.390879 6.914526 7.929691 2.643709 1.105220 8.219605 9.094827 2.828833 9.398534 2.774431 7.430004 4.155195 2.686816 8.733529 10.127105 4.924114 4.868337 3.677261 4.351102 7.010826 6.185015 8.012222 7.925356 3.634905 2.297268 0.000000 3.635886 4.900365 2.974066 5.865089 2.223103 7.013395 4.012943 2.196010 7.149201 8.149030 4.229749 2.623461 5.683000 6.863793 3.486623 1.106549 7.344746 8.295316 3.519376 8.189246 2.505388 6.926247 5.064870 2.554846 7.488052 9.048737 4.866615 4.973403 2.377835 3.687881 5.584344 4.999714 7.109805 6.681307 4.354526 3.634011 1.791003 0.000000 4.142750 3.775799 5.371742 2.953248 5.629667 2.224212 7.054328 7.595029 2.196724 4.011691 6.010528 6.611991 2.625746 4.215412 6.339270 6.921655 1.106699 3.487580 8.068571 3.520653 4.878892 2.514881 7.716415 8.537921 2.557118 5.067008 6.611491 5.422867 6.508151 7.108849 3.690030 2.404910 4.941193 4.855691 5.797453 7.159280 7.638638 6.854379 0.000000 5.325574 4.603584 6.619133 3.447248 7.144292 2.220359 8.269181 8.948320 2.243824 3.313602 7.053145 7.810662 3.397235 4.153369 7.762430 8.464201 1.105402 2.644139 9.338138 2.833182 6.514369 2.775966 8.832426 9.885688 2.683372 4.163787 7.460034 6.364428 7.733534 8.111961 4.353621 3.702282 4.839882 4.920487 7.159309 8.662650 9.245978 8.425030 1.789969 0.000000 5.655040 4.544493 6.836918 3.456720 7.765916 2.221032 8.313675 9.200758 3.312478 2.240856 6.909129 7.922190 4.163341 3.390840 8.220602 9.093389 2.643832 1.105223 9.393092 2.828959 7.432932 2.774318 8.730169 10.120395 4.155348 2.686738 7.001651 6.181455 8.005650 7.913461 4.924306 4.868123 3.677406 4.350821 7.641821 9.248140 9.968385 9.197089 3.634951 2.297200 0.000000 4.899602 3.635426 5.863438 2.974404 7.015542 2.222890 7.147992 8.144612 4.013032 2.196023 5.680209 6.857653 4.229838 2.623488 7.348262 8.295305 3.486629 1.106542 8.185053 3.519484 6.931685 2.505315 7.486907 9.042659 5.064949 2.554956 5.576958 4.999886 7.104514 6.670274 4.866800 4.973082 2.378010 3.687683 6.860749 8.429234 9.198327 8.529439 4.354440 3.633845 1.791009 0.000000 5.258820 6.005458 3.781812 7.444772 3.384660 8.333464 2.200564 2.197694 9.435258 9.625882 3.515441 3.510747 8.021837 8.234760 2.852715 2.849250 9.215143 9.407019 1.108345 10.227218 4.416606 7.854025 2.534887 2.539596 10.100850 10.393212 3.875525 4.375060 4.364224 3.878885 8.132016 7.569701 7.951053 8.314373 3.847524 2.692207 2.685379 3.843717 8.848361 10.198757 10.359051 9.190721 0.000000 4.782796 5.306732 3.380216 6.748168 3.782701 7.743609 2.197002 2.197313 8.937182 8.696535 2.846955 2.847489 7.523771 7.241253 3.512343 3.511615 8.821613 8.587746 1.108646 9.481155 4.882017 7.360440 2.531440 2.533506 9.717809 9.331094 2.690242 3.846765 3.850928 2.698071 7.544409 7.312410 6.801570 7.276002 4.362788 3.871007 3.867192 4.362667 8.667632 9.797525 9.606637 8.249331 1.782321 0.000000 6.005893 5.258735 7.444825 3.781752 8.337414 3.384598 9.436002 9.624686 2.200556 2.197811 8.020868 8.231564 3.515500 3.510638 9.219887 9.409803 2.852771 2.849441 10.226059 1.108329 7.860915 4.416645 10.101457 10.390694 2.534869 2.539612 8.127584 7.570425 7.948538 8.306966 3.875518 4.374995 4.364429 3.878338 8.854825 10.204620 10.363186 9.193728 3.847573 2.692298 2.685614 3.843935 11.215006 10.492843 0.000000 5.312811 4.782664 6.753079 3.379428 7.751975 3.782666 8.941900 8.699010 2.196948 2.197277 7.527174 7.241986 2.846983 2.847101 8.830401 8.594479 3.512346 3.511622 9.483610 1.108643 7.371908 4.881984 9.722206 9.331826 2.531600 2.533470 7.544131 7.317755 6.802885 7.272271 2.690126 3.846813 3.850779 2.697215 8.678140 9.807153 9.614479 8.256307 4.362830 3.871109 3.867285 4.362644 10.496267 9.696195 1.782416 0.000000 C18H26N2 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 0 244.2059999999999 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:19.2,20.2/rA:46N2N2CCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;;;s3s7;s3s8;s4s9;s4s10;s5s7;s5s8;s6s9;s6s10;s7s8;s9s10;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9617112 0.1718015 0.1700991 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= 14878 NPrTT= 74418 LenC2= 13340 LenP2D= 42857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.03D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 247 247 247 247 247 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -809.453598350136 -809.598342536487 -0.144744186350 -809.837397570575 -0.239055034088 -809.852398654108 -0.015001083533 -809.858553717743 -0.006155063636 -809.858608096865 -0.000054379122 -809.858612758786 -0.000004661921 -809.858954200541 -0.000341441755 -809.858949502414 0.000004698128 -809.858955648357 -0.000006145943 -809.858955640413 0.000000007944 -809.858955667884 -0.000000027472 -809.858955668487 -0.000000000603 -809.858955668567 -0.000000000080 -809.858955668580 -0.000000000012 -809.858955669 15 8.055797758806e+02 -5.157071030613e+03 1.903632725328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429499. IVT= 213106 IEndB= 213106 NGot= 2818572288 MDV= 2310239802 LenX= 2310239802 LenY= 2310175857 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516229767. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 2.58D+02 9.40D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 4.58D+01 1.67D+00. 138 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 7.36D-02 2.35D-02. 138 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.78D-05 3.17D-04. 67 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.43D-09 3.37D-06. 3 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.41D-13 3.91D-08. 1 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 5.17D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 623 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.101 5.934 169.299 0.017 0.002 165.464 361.489 24.564 303.338 -0.017 -0.074 287.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3575.600S 2017-07-21T17:52:37.000+02:00 -14.02308 -14.02292 -9.92036 -9.92036 -9.89642 -9.89639 -9.89401 -9.89388 -9.89387 -9.89384 -9.88573 -9.88572 -9.88496 -9.88480 -9.88270 -9.88268 -9.88240 -9.88236 -9.87628 -9.87619 -0.92620 -0.80282 -0.79202 -0.70198 -0.69702 -0.69660 -0.66285 -0.66158 -0.65459 -0.59898 -0.57937 -0.57933 -0.55719 -0.53082 -0.51685 -0.51602 -0.47709 -0.47684 -0.46992 -0.45972 -0.45825 -0.40442 -0.39899 -0.39758 -0.39042 -0.38872 -0.38870 -0.37365 -0.35507 -0.35277 -0.35168 -0.34956 -0.34826 -0.33290 -0.33265 -0.32481 -0.32365 -0.30844 -0.30547 -0.30146 -0.29829 -0.27810 -0.27669 -0.27498 -0.26568 -0.26407 -0.25717 -0.25189 -0.25087 -0.25055 -0.24904 -0.24589 -0.24020 -0.15993 -0.06788 0.08322 0.08495 0.09454 0.09952 0.10582 0.10704 0.10870 0.11119 0.11821 0.12107 0.12307 0.12497 0.13125 0.13315 0.13939 0.14070 0.14539 0.14818 0.14990 0.15618 0.16456 0.16614 0.17028 0.17351 0.17685 0.17941 0.18805 0.19196 0.19657 0.19668 0.20034 0.20148 0.20352 0.21050 0.21980 0.22216 0.22444 0.22552 0.22765 0.24314 0.24614 0.25116 0.26001 0.26211 0.26428 0.26974 0.27166 0.28284 0.28334 0.29325 0.29528 0.29598 0.29917 0.29927 0.31278 0.31819 0.31861 0.32218 0.33134 0.33212 0.34809 0.37244 0.38667 0.40156 0.40574 0.41094 0.41635 0.41692 0.41766 0.42854 0.43201 0.43831 0.43953 0.44866 0.45592 0.45661 0.46283 0.46688 0.46952 0.47087 0.47649 0.48162 0.48414 0.49865 0.50606 0.51183 0.51356 0.52756 0.52950 0.54162 0.54329 0.54470 0.56254 0.59385 0.59663 0.60187 0.60426 0.61121 0.62788 0.62886 0.68974 0.69358 0.69758 0.74374 0.76024 0.77641 0.80027 0.81416 0.81658 0.84470 0.84489 0.88637 0.89480 0.93780 0.93866 0.96992 0.97153 0.98849 1.00977 1.01417 1.01883 1.04123 1.04824 1.05239 1.07569 1.08275 1.09187 1.10823 1.11023 1.15102 1.16126 1.16381 1.16458 1.18437 1.19924 1.21127 1.22062 1.22593 1.23104 1.24568 1.24695 1.26379 1.27185 1.27817 1.28053 1.29999 1.30262 1.38938 1.39307 1.40906 1.41168 1.45600 1.46381 1.49521 1.50536 1.57178 1.60120 22.45057 22.46280 22.60146 22.60179 22.60893 22.62040 22.62068 22.63542 22.67269 22.67334 22.67822 22.68067 22.68547 22.69051 22.69290 22.69571 22.70659 22.71020 31.51164 31.59174 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 N N 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 -0.099805 -0.099538 0.218235 0.218308 -0.213800 -0.213276 -0.118910 -0.121439 -0.118677 -0.121306 -0.553458 -0.559921 -0.554024 -0.560366 -0.487212 -0.489428 -0.487165 -0.489385 -0.420735 -0.420738 0.243150 0.243059 0.215761 0.218567 0.215751 0.218583 0.230787 0.229430 0.222882 0.236553 0.230343 0.230452 0.223006 0.236361 0.211293 0.216953 0.217740 0.213289 0.211423 0.216879 0.217696 0.213331 0.194881 0.194826 0.194904 0.194737 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 N N C C C C C C C C C C C C C C C C C C -0.099805 -0.099538 0.218235 0.218308 0.029350 0.029783 0.096851 0.097128 0.097074 0.097277 -0.093240 -0.100486 -0.093229 -0.100999 -0.058966 -0.058399 -0.058863 -0.058357 -0.031028 -0.031098 0.00000 2.57557438e-04 4.15130946e-04 -1.37643753e-02 2.49101239e+02 5.93427201e+00 1.69299253e+02 1.67341331e-02 2.31039393e-03 1.65463765e+02 -7.1610 -5.6340 0.0005 0.0005 0.0006 9.2598 22.4861 50.5013 65.6622 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7384 50.4796 65.3059 80.5656 163.5813 190.1472 254.5879 283.6839 296.4092 339.3337 371.0172 386.5761 389.9276 425.6086 434.7545 442.0580 478.7347 485.0667 494.1797 505.9457 509.1828 526.3582 540.3901 616.9326 658.5051 659.3283 770.3491 771.3054 779.2983 779.9298 794.4842 807.7512 827.3316 843.3563 843.7940 859.2408 859.6947 884.8998 885.0775 887.6044 890.8276 926.3494 928.0152 937.1725 946.2421 950.1864 950.5054 951.5987 961.4194 991.0476 991.5975 999.3478 1007.5421 1027.1664 1028.8190 1031.8606 1043.3519 1052.6006 1055.9895 1077.7547 1082.4568 1097.9190 1098.6342 1110.4699 1111.4456 1120.5540 1122.0486 1126.8010 1132.4749 1173.2610 1195.6555 1208.0123 1212.6814 1228.6979 1234.6850 1235.3298 1239.3978 1245.7908 1246.1735 1250.9813 1251.7428 1277.6238 1277.7038 1292.5154 1292.6202 1295.3764 1295.7429 1303.1039 1303.4140 1313.2601 1315.9210 1334.9743 1335.0502 1338.8213 1338.9085 1450.5511 1454.5970 1455.2116 1461.9437 1462.2292 1475.1403 1475.6469 1476.6491 1477.0820 1498.6470 1498.7688 2970.9589 2971.0382 2988.6234 2988.7972 2991.4934 2991.6435 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