Gaussian 09 GINC-KIMIK2104 CBGUSER 000120925 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.24819999999977 1 1 AuxInfo=1/0/N:22,25,17,19,23,24,18,21,7,12,6,8,9,20,14,10,15,13,16,4,11,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,14.3,15.3,17.3,18.3,19.3,21.3,24.4,25.1/rA:52O1N4NCCCCCCCC3CC3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s4;s2;s8;s3s5;s2;s5;s9s10;s10s11;s3s13;s12;s13;s14;s1s15;s16;s17;s18;s21s23;s19;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s3;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13057.inp" -scrdir="/scratch/" chk=000120925.chk nprocshared=8 mem=21GB #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 000120925 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 15 16 17 17 17 18 18 19 19 20 21 21 22 22 22 23 23 24 25 25 25 20 4 6 9 12 11 16 38 5 8 26 7 11 13 7 27 28 29 30 10 31 32 14 33 34 14 15 35 15 17 36 37 16 18 19 20 21 22 39 40 23 41 25 42 43 24 44 45 46 47 24 48 49 50 51 52 1.2245 1.5616 1.5277 1.5592 1.5257 1.3793 1.3967 1.0077 1.554 1.5345 1.0959 1.5434 1.5521 1.5187 1.5095 1.0959 1.0938 1.0965 1.0966 1.5456 1.0973 1.0987 1.5092 1.0959 1.0976 1.5178 1.5166 1.0968 1.3443 1.5203 1.0964 1.096 1.4118 1.3829 1.3422 1.4656 1.3806 1.5201 1.0942 1.0941 1.3967 1.0841 1.4891 1.087 1.1023 1.3973 1.0846 1.0946 1.0948 1.0948 1.4067 1.087 1.0869 1.0967 1.0913 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 9 11 11 16 2 2 2 5 5 8 4 4 4 7 7 11 2 2 2 7 7 27 5 5 5 6 6 29 4 4 4 10 10 31 2 2 2 14 14 33 8 8 8 14 14 15 3 3 5 2 2 2 17 17 36 5 5 16 9 9 10 10 10 11 3 3 13 12 12 12 22 22 39 13 13 23 14 14 25 1 1 15 16 16 24 17 17 17 45 45 46 18 18 24 21 21 23 19 19 19 50 50 51 2 2 2 2 2 2 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 6 9 12 9 12 12 16 38 38 5 8 26 8 26 26 7 11 13 11 13 13 7 27 28 27 28 28 6 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 14 15 35 15 35 35 5 15 15 17 36 37 36 37 37 16 18 18 10 19 19 11 20 20 13 21 21 22 39 40 39 40 40 23 41 41 25 42 42 15 43 43 24 44 44 45 46 47 46 47 47 24 48 48 23 49 49 50 51 52 51 52 52 104.2891 112.5119 110.7722 111.5576 109.2003 108.4513 109.6522 122.7501 123.2395 104.7877 108.5096 106.9977 113.5035 111.9499 110.6607 106.7176 113.7651 116.6699 109.7558 109.2084 100.565 104.2691 108.2968 110.5097 110.8781 112.3852 110.283 104.9737 111.9385 113.8653 109.4632 110.526 106.0942 109.1655 111.0386 109.5623 110.9972 110.204 105.8302 115.8932 107.2633 106.7541 111.2443 107.2938 108.0711 110.1533 106.309 106.5808 112.8955 109.2651 111.4137 108.3366 130.6322 120.4014 109.1152 107.9342 107.7483 111.3808 111.8475 108.6727 108.1573 130.5876 121.1713 116.2951 121.2846 122.4179 119.9941 118.7447 120.5685 110.4801 128.3196 121.1849 111.209 111.8985 112.0865 107.1318 106.821 107.4011 117.8733 121.5414 120.5783 123.8746 119.5448 116.57 122.5377 121.2221 116.1322 117.9003 121.5012 120.5953 110.3629 110.9846 110.9938 108.0514 108.0384 108.3003 120.9036 119.6553 119.4373 120.9474 119.634 119.4185 108.4704 112.8066 111.4343 105.3773 106.6441 111.6802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 6 6 6 9 9 9 16 16 38 38 11 11 38 38 2 2 2 8 8 8 26 26 26 2 2 2 5 5 5 26 26 26 4 4 4 11 11 11 13 13 13 4 4 7 7 13 13 4 4 7 7 11 11 2 2 2 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 2 2 33 33 34 34 8 8 15 15 35 35 8 8 14 14 35 35 3 3 5 5 2 2 2 36 36 36 37 37 37 5 5 18 18 5 5 16 16 9 9 10 10 10 10 11 11 3 3 13 13 12 12 12 39 39 39 40 40 40 13 13 41 41 14 14 14 42 42 42 16 16 44 44 18 18 48 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 23 23 23 23 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 16 16 16 16 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 24 24 5 8 26 5 8 26 5 8 26 7 27 28 7 27 28 7 27 28 14 33 34 14 33 34 14 33 34 17 36 37 17 36 37 17 36 37 5 15 5 15 13 21 13 21 7 11 13 7 11 13 7 11 13 10 31 32 10 31 32 10 31 32 6 29 30 6 29 30 6 29 30 3 15 3 15 3 15 16 18 16 18 16 18 5 29 30 5 29 30 5 29 30 14 15 35 14 15 35 14 15 35 10 19 10 19 10 19 9 19 9 19 9 19 11 20 11 20 11 20 10 20 10 20 22 39 40 22 39 40 22 39 40 3 21 3 21 23 41 23 41 25 42 25 42 1 43 1 43 24 44 24 44 45 46 47 45 46 47 45 46 47 24 48 24 48 50 51 52 50 51 52 23 49 23 49 21 49 21 49 -24.8092 -146.3661 94.2003 96.2553 -25.3016 -144.7352 -142.1687 96.2744 -23.1592 38.2868 -79.8385 159.2631 -83.4109 158.4638 37.5654 156.7261 38.6008 -82.2976 -29.1771 -154.1113 90.2443 87.6313 -37.3028 -152.9472 -152.0648 83.001 -32.6434 177.3806 56.2015 -60.9872 63.0743 -58.1048 -175.2934 -58.6852 -179.8644 62.947 15.8869 -154.8225 173.0713 2.3618 -8.2423 173.1934 -165.2925 16.1432 2.6604 -118.5297 125.0239 120.8796 -0.3105 -116.7569 -112.9573 125.8526 9.4062 69.6875 -53.0048 -169.5467 -46.3593 -169.0516 74.4065 -173.2019 64.1059 -52.4361 20.7897 -97.8673 141.8017 144.4975 25.8405 -94.4906 -106.1469 135.1961 14.8651 -142.0835 29.7499 98.4374 -89.7292 -16.5612 155.2722 135.0834 -48.2901 -103.8603 72.7663 11.5497 -171.8237 -36.625 83.6865 -159.8093 79.7154 -159.9731 -43.469 -156.3428 -36.0313 80.4728 -55.9499 66.6781 -174.373 66.7671 -170.6048 -51.656 -176.3228 -53.6948 65.2541 43.909 -136.6471 166.7732 -13.7829 -75.2176 104.2263 -0.5131 -179.9502 -119.1795 61.3834 116.2486 -63.1884 -40.1034 130.4152 80.7769 -108.7044 -155.833 14.6857 161.8175 -8.5261 -7.9482 -178.2918 -178.1278 -58.3572 62.37 -59.0715 60.6992 -178.5736 62.7585 -177.4709 -56.7437 -3.1256 175.5577 179.8681 -1.4485 -175.9189 3.1243 0.3343 179.3775 179.9996 1.2216 -0.591 -179.369 -20.5223 163.2167 149.9402 -26.3209 179.9888 -0.6502 1.5609 -179.078 -179.8897 -60.13 60.3608 57.5455 177.3053 -62.2039 -57.2967 62.463 -177.0462 0.5842 179.8792 -178.4687 0.8263 158.6564 42.3135 -84.2431 -22.5322 -138.8752 94.5683 -0.6386 179.4708 179.9943 0.1037 -0.4396 179.4513 -179.7361 0.1547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 105717 LenC2= 18741 LenP2D= 59364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.14D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00412 0.00492 0.00526 0.00578 0.00698 0.00851 0.00979 0.01098 0.01155 0.01264 0.01358 0.01505 0.01680 0.01800 0.01897 0.02030 0.02051 0.02085 0.02098 0.02150 0.02224 0.02229 0.02237 0.02249 0.02934 0.03118 0.03211 0.03527 0.03806 0.03919 0.04379 0.04667 0.04819 0.04851 0.04972 0.05005 0.05017 0.05123 0.05220 0.05425 0.05508 0.05530 0.05670 0.05794 0.05838 0.06027 0.06552 0.06728 0.06806 0.06983 0.07082 0.07148 0.07417 0.07566 0.07616 0.08004 0.08641 0.08694 0.09050 0.09226 0.09363 0.09705 0.10776 0.11333 0.11889 0.12432 0.13158 0.15463 0.15863 0.15966 0.15982 0.15997 0.16000 0.16000 0.16002 0.16010 0.16034 0.16051 0.16070 0.16317 0.17240 0.18257 0.19451 0.21407 0.21799 0.21984 0.22197 0.22555 0.22716 0.23392 0.23665 0.24043 0.24406 0.24545 0.25152 0.25452 0.25958 0.26299 0.27384 0.28396 0.28607 0.29495 0.29520 0.30053 0.30169 0.30531 0.30849 0.32471 0.33477 0.33667 0.33810 0.33875 0.33947 0.33985 0.34053 0.34070 0.34087 0.34102 0.34141 0.34146 0.34164 0.34185 0.34268 0.34291 0.34320 0.34364 0.34388 0.34407 0.34577 0.34675 0.35110 0.35169 0.35176 0.35441 0.35486 0.35910 0.38414 0.39506 0.42526 0.43288 0.43620 0.45842 0.46363 0.47131 0.47770 0.48647 0.52225 0.57585 0.89257 RFO step: Lambda=-1.27826935D-07. 1 2 0.00064419 0.00000023 0.00000108 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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 2.39868 2.98574 2.90434 2.95617 2.91251 2.62704 2.68962 1.92629 2.97009 2.90581 2.08433 2.99409 2.90172 2.89118 2.88764 2.08592 2.07914 2.08030 2.08052 2.94104 2.08999 2.08561 2.86694 2.08216 2.09072 2.91459 2.90607 2.09266 2.61962 2.90715 2.08933 2.08881 2.68583 2.65208 2.57825 2.75539 2.65482 2.92346 2.09065 2.08802 2.68336 2.07340 2.84658 2.08325 2.11623 2.67837 2.06825 2.08386 2.08829 2.08841 2.67417 2.06762 2.06868 2.08984 2.08031 2.09506 1.82613 1.91979 1.91418 1.94414 1.94538 1.91260 1.94129 2.16699 2.15365 1.85076 1.91245 1.84105 1.97856 1.92142 1.95173 1.83407 1.96553 2.05129 1.90832 1.91602 1.78747 1.82327 1.87209 1.91495 1.95027 1.99259 1.90543 1.81958 1.92439 1.93554 1.93626 1.94882 1.89875 1.89175 1.93227 1.89805 1.96336 1.91655 1.86096 2.00530 1.86722 1.82331 1.94960 1.92853 1.88186 1.89078 1.85784 1.93023 2.02959 1.90680 1.84763 1.87354 2.28341 2.12481 2.00776 1.85519 1.85870 1.92082 1.93059 1.88536 1.88204 2.30433 2.09280 2.01897 2.06196 2.19493 2.03486 2.08326 2.14540 1.90079 2.24885 2.13340 1.91803 1.92798 1.93340 1.90518 1.90334 1.87514 2.07393 2.12408 2.08513 2.22314 2.04908 2.01068 2.16299 2.08746 2.03274 2.04728 2.12854 2.10733 1.92522 1.94658 1.94790 1.87698 1.87771 1.88656 2.10207 2.09252 2.08860 2.11680 2.08051 2.08586 1.91753 1.97941 1.93197 1.89217 1.85153 1.88631 -0.34537 -2.48681 1.69277 1.74456 -0.39688 -2.50050 -2.43391 1.70784 -0.39577 0.64272 -1.42961 2.78585 -1.43080 2.78005 0.71234 2.71019 0.63786 -1.42986 -0.61790 -2.79280 1.49788 1.39871 -0.77619 -2.76869 -2.72358 1.38471 -0.60779 3.13566 1.00525 -1.00202 1.12172 -1.00868 -3.01596 -1.03845 3.11433 1.10706 0.21320 -2.87049 3.14062 0.05693 -0.06644 3.05658 -2.99579 0.12723 -0.06852 -2.14434 2.06765 2.03045 -0.04537 -2.11657 -2.05186 2.15551 0.08431 1.24327 -0.91792 -2.95701 -0.82030 -2.98150 1.26260 -3.00499 1.11700 -0.92209 0.46055 -1.61869 2.56030 2.57433 0.49509 -1.60911 -1.76084 2.44310 0.33891 -2.48188 0.60820 1.76935 -1.42376 -0.26205 2.82803 2.38747 -0.85337 -1.80210 1.24025 0.22375 -3.01709 -0.68705 1.38411 -2.77786 1.33137 -2.88065 -0.75944 -2.77877 -0.70761 1.41361 -0.98469 1.21008 -3.07398 1.15775 -2.93066 -0.93154 -3.05592 -0.86114 1.13798 0.88193 -2.38185 3.01287 -0.25091 -1.17535 1.84405 -0.04840 -3.05715 -2.13857 1.13586 2.05553 -0.95323 -0.69977 2.23631 1.40808 -1.93902 -2.75436 0.18172 2.87034 -0.05775 -0.20625 -3.13434 -3.10045 -0.99727 1.07838 -1.00586 1.09731 -3.11022 1.07614 -3.10387 -1.02822 -0.11052 3.04818 3.11609 -0.00840 -3.03576 0.11708 -0.00320 -3.13354 -2.98051 0.13383 0.02529 3.13964 0.09107 -3.05061 3.01351 -0.12817 -3.11042 0.02292 0.01040 -3.13945 -3.13337 -1.04875 1.06343 1.03291 3.11753 -1.05348 -1.01095 1.07367 -3.09734 0.01232 -3.12817 -3.14028 0.00242 2.32026 0.19975 -1.92379 -0.79459 -2.91510 1.24454 -0.00104 3.13389 -3.13448 0.00045 -0.01032 3.13796 3.13017 -0.00474 0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00007 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00001 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0.00002 -0.00006 0.00009 0.00006 -0.00008 0.00007 0.00003 -0.00004 -0.00004 0.00002 -0.00011 -0.00021 -0.00003 -0.00001 0.00007 -0.00015 0.00031 -0.00017 -0.00008 0.00012 0.00010 -0.00014 0.00000 -0.00002 -0.00007 0.00009 -0.00004 0.00010 -0.00008 0.00001 0.00006 -0.00005 0.00015 -0.00004 0.00007 -0.00019 0.00010 -0.00001 -0.00005 0.00015 0.00005 -0.00026 -0.00013 -0.00013 -0.00003 0.00002 0.00017 0.00010 -0.00007 -0.00009 -0.00013 0.00008 -0.00007 0.00027 0.00002 0.00011 -0.00012 -0.00004 0.00004 0.00013 0.00000 -0.00016 0.00005 0.00000 0.00007 -0.00008 -0.00014 0.00021 -0.00005 0.00007 0.00012 -0.00014 0.00000 -0.00004 0.00005 0.00012 0.00003 -0.00001 -0.00005 -0.00010 0.00001 0.00002 -0.00001 -0.00001 0.00009 -0.00009 -0.00001 0.00012 -0.00021 0.00009 0.00005 -0.00005 -0.00001 -0.00008 0.00008 0.00014 -0.00001 -0.00005 -0.00009 0.00007 -0.00005 -0.00002 -0.00011 0.00012 -0.00001 0.00018 0.00017 -0.00029 -0.00009 -0.00029 0.00030 0.00011 0.00031 0.00048 0.00014 0.00034 0.00051 0.00008 0.00029 0.00045 -0.00002 -0.00014 -0.00018 0.00003 -0.00010 -0.00014 0.00008 -0.00004 -0.00008 -0.00058 -0.00042 -0.00047 -0.00053 -0.00037 -0.00042 -0.00059 -0.00043 -0.00047 0.00044 0.00044 0.00031 0.00035 0.00034 0.00021 0.00036 0.00036 0.00022 0.00011 0.00007 -0.00138 -0.00141 -0.00026 0.00027 0.00119 0.00173 -0.00016 -0.00001 -0.00016 -0.00028 -0.00012 -0.00028 -0.00037 -0.00021 -0.00037 -0.00009 -0.00034 0.00000 0.00005 -0.00021 0.00014 -0.00011 -0.00037 -0.00002 0.00017 0.00021 0.00037 0.00020 0.00023 0.00040 0.00010 0.00013 0.00030 -0.00012 -0.00008 -0.00001 0.00004 0.00007 0.00011 -0.00002 -0.00011 -0.00005 -0.00014 -0.00023 -0.00032 -0.00010 -0.00014 -0.00035 0.00001 -0.00003 -0.00024 0.00005 0.00001 -0.00021 0.00015 0.00015 0.00035 0.00031 0.00032 0.00052 0.00012 0.00012 0.00032 0.00067 0.00089 0.00041 0.00064 0.00067 0.00089 -0.00042 -0.00069 -0.00031 -0.00057 -0.00066 -0.00092 -0.00021 0.00005 -0.00031 -0.00006 -0.00015 0.00011 0.00034 0.00004 0.00029 -0.00001 -0.00046 -0.00043 -0.00040 -0.00044 -0.00041 -0.00038 -0.00047 -0.00044 -0.00042 0.00029 -0.00020 0.00036 -0.00013 0.00015 0.00023 0.00006 0.00014 -0.00031 -0.00050 -0.00007 -0.00026 -0.00060 -0.00129 -0.00029 -0.00099 -0.00046 -0.00059 0.00014 0.00000 -0.00048 -0.00049 -0.00045 -0.00055 -0.00056 -0.00052 -0.00048 -0.00049 -0.00045 0.00001 -0.00006 -0.00008 -0.00014 0.00047 0.00034 0.00005 0.00065 0.00052 0.00024 -0.00007 -0.00001 0.00006 0.00012 0.00000 -0.00006 0.00007 0.00001 2.39872 2.98573 2.90423 2.95615 2.91239 2.62688 2.68966 1.92631 2.97007 2.90578 2.08429 2.99408 2.90188 2.89118 2.88751 2.08593 2.07914 2.08037 2.08049 2.94101 2.09005 2.08563 2.86692 2.08214 2.09074 2.91465 2.90598 2.09257 2.61957 2.90711 2.08931 2.08880 2.68589 2.65208 2.57818 2.75538 2.65473 2.92339 2.09063 2.08801 2.68333 2.07339 2.84645 2.08325 2.11622 2.67838 2.06826 2.08385 2.08829 2.08842 2.67419 2.06763 2.06865 2.08986 2.08025 2.09515 1.82620 1.91971 1.91425 1.94418 1.94534 1.91256 1.94131 2.16688 2.15344 1.85074 1.91244 1.84112 1.97840 1.92173 1.95156 1.83399 1.96565 2.05140 1.90818 1.91602 1.78745 1.82320 1.87218 1.91491 1.95037 1.99251 1.90544 1.81965 1.92434 1.93569 1.93622 1.94889 1.89857 1.89185 1.93226 1.89800 1.96351 1.91660 1.86071 2.00516 1.86709 1.82328 1.94962 1.92871 1.88196 1.89071 1.85774 1.93010 2.02967 1.90673 1.84790 1.87356 2.28352 2.12468 2.00772 1.85522 1.85883 1.92082 1.93043 1.88541 1.88204 2.30440 2.09272 2.01883 2.06217 2.19489 2.03493 2.08338 2.14527 1.90079 2.24880 2.13345 1.91814 1.92801 1.93339 1.90513 1.90324 1.87515 2.07394 2.12407 2.08512 2.22322 2.04900 2.01067 2.16311 2.08724 2.03283 2.04733 2.12850 2.10732 1.92515 1.94666 1.94804 1.87697 1.87766 1.88647 2.10214 2.09247 2.08858 2.11669 2.08063 2.08585 1.91771 1.97958 1.93168 1.89208 1.85124 1.88661 -0.34526 -2.48649 1.69324 1.74470 -0.39654 -2.49999 -2.43382 1.70813 -0.39532 0.64270 -1.42975 2.78567 -1.43077 2.77996 0.71220 2.71027 0.63782 -1.42994 -0.61849 -2.79322 1.49742 1.39818 -0.77656 -2.76910 -2.72417 1.38428 -0.60827 3.13610 1.00570 -1.00172 1.12207 -1.00834 -3.01575 -1.03809 3.11469 1.10728 0.21330 -2.87042 3.13924 0.05552 -0.06670 3.05685 -2.99460 0.12895 -0.06868 -2.14434 2.06749 2.03017 -0.04549 -2.11685 -2.05223 2.15529 0.08394 1.24318 -0.91827 -2.95701 -0.82025 -2.98170 1.26274 -3.00510 1.11664 -0.92211 0.46072 -1.61848 2.56067 2.57453 0.49532 -1.60871 -1.76074 2.44324 0.33921 -2.48200 0.60812 1.76934 -1.42372 -0.26198 2.82814 2.38745 -0.85348 -1.80216 1.24010 0.22352 -3.01741 -0.68715 1.38397 -2.77821 1.33138 -2.88068 -0.75968 -2.77873 -0.70760 1.41340 -0.98455 1.21023 -3.07363 1.15806 -2.93034 -0.93102 -3.05580 -0.86102 1.13830 0.88260 -2.38096 3.01329 -0.25027 -1.17469 1.84494 -0.04882 -3.05784 -2.13887 1.13529 2.05487 -0.95415 -0.69998 2.23636 1.40777 -1.93908 -2.75450 0.18183 2.87068 -0.05772 -0.20596 -3.13435 -3.10090 -0.99770 1.07798 -1.00630 1.09691 -3.11060 1.07567 -3.10431 -1.02863 -0.11023 3.04798 3.11644 -0.00854 -3.03561 0.11732 -0.00314 -3.13339 -2.98083 0.13333 0.02522 3.13938 0.09047 -3.05191 3.01321 -0.12917 -3.11088 0.02232 0.01054 -3.13945 -3.13385 -1.04924 1.06298 1.03236 3.11697 -1.05400 -1.01143 1.07318 -3.09779 0.01233 -3.12823 -3.14035 0.00228 2.32073 0.20009 -1.92374 -0.79394 -2.91458 1.24478 -0.00111 3.13388 -3.13441 0.00057 -0.01032 3.13790 3.13024 -0.00473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.003837 0.000644 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.319048e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 15 16 17 17 17 18 18 19 19 20 21 21 22 22 22 23 23 24 25 25 25 20 4 6 9 12 11 16 38 5 8 26 7 11 13 7 27 28 29 30 10 31 32 14 33 34 14 15 35 15 17 36 37 16 18 19 20 21 22 39 40 23 41 25 42 43 24 44 45 46 47 24 48 49 50 51 52 1.2693 1.58 1.5369 1.5643 1.5412 1.3902 1.4233 1.0194 1.5717 1.5377 1.103 1.5844 1.5355 1.5299 1.5281 1.1038 1.1002 1.1008 1.101 1.5563 1.106 1.1037 1.5171 1.1018 1.1064 1.5423 1.5378 1.1074 1.3862 1.5384 1.1056 1.1053 1.4213 1.4034 1.3644 1.4581 1.4049 1.547 1.1063 1.1049 1.42 1.0972 1.5063 1.1024 1.1199 1.4173 1.0945 1.1027 1.1051 1.1051 1.4151 1.0941 1.0947 1.1059 1.1009 1.1087 -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 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 4 4 4 6 6 9 11 11 16 2 2 2 5 5 8 4 4 4 7 7 11 2 2 2 7 7 27 5 5 5 6 6 29 4 4 4 10 10 31 2 2 2 14 14 33 8 8 8 14 14 15 3 3 5 2 2 2 17 17 36 5 5 16 9 9 10 10 10 11 3 3 13 12 12 12 22 22 39 13 13 23 14 14 25 1 1 15 16 16 24 17 17 17 45 45 46 18 18 24 21 21 23 19 19 19 50 50 51 2 2 2 2 2 2 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 6 9 12 9 12 12 16 38 38 5 8 26 8 26 26 7 11 13 11 13 13 7 27 28 27 28 28 6 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 14 15 35 15 35 35 5 15 15 17 36 37 36 37 37 16 18 18 10 19 19 11 20 20 13 21 21 22 39 40 39 40 40 23 41 41 25 42 42 15 43 43 24 44 44 45 46 47 46 47 47 24 48 48 23 49 49 50 51 52 51 52 52 104.6295 109.996 109.6744 111.3911 111.462 109.5841 111.2278 124.1593 123.3949 106.041 109.5751 105.4844 113.363 110.0891 111.8257 105.0842 112.6165 117.5304 109.3389 109.7799 102.4145 104.4656 107.2631 109.7185 111.742 114.1671 109.1731 104.2545 110.2593 110.8983 110.9393 111.6591 108.7906 108.389 110.711 108.75 112.4924 109.8104 106.6253 114.895 106.9838 104.4677 111.7039 110.4969 107.8228 108.3336 106.4464 110.594 116.2869 109.2515 105.8614 107.3461 130.8298 121.7425 115.036 106.2944 106.4958 110.055 110.6148 108.0232 107.8329 132.0282 119.9086 115.6783 118.1418 125.7604 116.5887 119.362 122.9225 108.9071 128.8494 122.2349 109.8947 110.4652 110.7756 109.1587 109.0534 107.4376 118.8273 121.7006 119.469 127.3764 117.4037 115.2033 123.9301 119.6024 116.4675 117.3004 121.9566 120.7413 110.3073 111.5309 111.6064 107.543 107.585 108.0918 120.4395 119.8926 119.6679 121.2838 119.2042 119.5109 109.8665 113.4119 110.6938 108.4136 106.0848 108.0778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 6 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 6 6 6 9 9 9 16 16 38 38 11 11 38 38 2 2 2 8 8 8 26 26 26 2 2 2 5 5 5 26 26 26 4 4 4 11 11 11 13 13 13 4 4 7 7 13 13 4 4 7 7 11 11 2 2 2 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 2 2 33 33 34 34 8 8 15 15 35 35 8 8 14 14 35 35 3 3 5 5 2 2 2 36 36 36 37 37 37 5 5 18 18 5 5 16 16 9 9 10 10 10 10 11 11 3 3 13 13 12 12 12 39 39 39 40 40 40 13 13 41 41 14 14 14 42 42 42 16 16 44 44 18 18 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 23 23 23 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 16 16 16 16 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 24 5 8 26 5 8 26 5 8 26 7 27 28 7 27 28 7 27 28 14 33 34 14 33 34 14 33 34 17 36 37 17 36 37 17 36 37 5 15 5 15 13 21 13 21 7 11 13 7 11 13 7 11 13 10 31 32 10 31 32 10 31 32 6 29 30 6 29 30 6 29 30 3 15 3 15 3 15 16 18 16 18 16 18 5 29 30 5 29 30 5 29 30 14 15 35 14 15 35 14 15 35 10 19 10 19 10 19 9 19 9 19 9 19 11 20 11 20 11 20 10 20 10 20 22 39 40 22 39 40 22 39 40 3 21 3 21 23 41 23 41 25 42 25 42 1 43 1 43 24 44 24 44 45 46 47 45 46 47 45 46 47 24 48 24 48 50 51 52 50 51 52 23 49 23 49 21 49 21 -19.7881 -142.4834 96.9883 99.9557 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.24819999999977 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0.38205 -0.07357 0.05047 0.01203 0.12045 0.29408 0.29572 0.01254 0.60416 0.21976 0.32518 0.08767 -0.53698 -0.06011 0.00636 -0.07391 0.14442 -0.09182 0.54090 0.25681 -0.02971 0.07878 -0.12909 0.01117 -0.05773 -0.00387 0.03678 -0.01737 0.01000 0.00441 0.00097 -0.00117 -0.00180 0.00146 0.00423 0.00051 -0.00039 0.00456 0.00469 0.01041 0.00021 0.00568 -0.00379 -0.00101 0.00026 -0.00176 0.00590 -0.00258 0.00054 0.00595 0.00103 0.00094 0.00082 0.00042 0.00001 0.00025 0.00023 -0.00001 -0.00005 -0.00031 0.00042 -0.00018 0.00011 0.00023 -0.00021 -0.00026 0.00025 0.00001 0.00024 0.00022 0.00014 0.00025 -0.00001 0.00027 0.00013 0.00009 0.00002 0.00359 -0.00153 -0.01229 -0.00109 0.00097 -0.00054 -0.00229 -0.00026 0.00076 0.00173 0.00138 -0.00046 0.00107 0.00331 -0.00399 0.01224 0.01173 0.00155 -0.00442 -0.00589 0.00656 -0.00958 -0.01177 0.01269 -0.00149 -0.00736 0.00281 -0.01146 0.01834 -0.01287 -0.00315 -0.00026 0.00894 0.02450 0.00859 -0.00536 -0.01515 0.00462 -0.00482 -0.01176 0.01361 -0.02320 0.04806 -0.02790 0.05244 0.10127 0.04477 -0.04880 -0.06837 0.02740 0.02254 -0.00258 -0.00528 -0.01843 0.01142 0.00189 -0.00596 0.00158 -0.00827 0.03590 -0.03569 -0.02063 0.01102 -0.09690 -0.04418 -0.02505 -0.01629 -0.20010 0.00161 -0.04341 -0.02218 0.07547 -0.00913 0.04367 -0.06227 0.05199 -0.05487 -0.03134 0.24771 -0.00613 0.19431 -0.27279 -0.33490 0.01089 0.12813 -0.47483 -0.17640 -0.43369 0.45589 -0.04842 -0.38221 -0.16325 -0.08394 -0.32069 0.22090 -0.18438 0.18659 -0.44626 -0.61102 -0.41153 -0.49630 0.01803 -0.13651 0.44527 0.11158 0.04491 -0.56582 -0.23637 0.03207 0.45903 -0.25893 -0.47274 0.74630 -0.16779 0.02090 0.42340 -0.03390 0.81844 0.54746 -0.13415 -0.37788 -0.15790 -0.08792 -0.20964 -0.26259 0.40151 0.15693 -0.12379 -0.08126 0.34113 -0.33960 -0.22917 -0.08637 0.38331 0.55042 -0.10080 0.14558 0.01420 0.08400 -0.01625 -0.03462 -0.04469 -0.09308 0.17197 -0.07881 0.17034 0.15331 -0.06694 0.18538 0.10297 -0.09174 -0.01494 0.41484 -0.04283 0.10555 0.14056 -0.10575 0.16544 -0.07723 -0.17803 0.21583 -0.37696 0.09113 0.10999 0.33228 0.28339 0.28767 0.17455 -0.01435 -0.28437 -0.08247 -0.19056 -0.01238 0.12699 0.27280 0.16667 -0.23818 0.07720 -0.28835 0.03928 0.01552 0.05840 0.03675 0.04428 0.13357 -0.01966 -0.19779 0.10946 -0.02064 0.13596 -0.55603 0.00376 0.21831 -0.10832 0.40379 0.00079 -0.07285 -0.32962 0.19946 -0.10966 0.01195 -0.03741 0.47524 0.34744 0.17146 0.13537 -0.27699 -0.17859 -0.55968 1.04509 -0.15677 0.09420 -0.34475 0.35756 -0.96395 -0.21843 -0.26446 0.59344 0.34680 0.24405 -0.41083 -0.20281 -0.13643 -0.06554 0.73354 0.47222 0.75672 -0.69416 0.04306 0.03904 -0.20413 -0.32759 -0.59157 -0.73990 -0.00028 -0.95962 -0.14999 -0.79725 -0.20890 0.98619 0.53653 0.22447 -0.15140 -0.34036 0.35513 -0.41862 -0.09110 0.00158 -0.04128 0.04391 0.08029 -0.01213 -0.16773 -0.05769 -0.47186 -0.03225 -0.01017 0.00845 0.02315 0.01870 -0.00502 -0.01341 0.02146 0.01216 -0.05278 -0.04560 -0.10478 -0.00202 -0.05148 0.03046 0.02165 0.00408 -0.01452 0.04333 -0.02307 -0.00243 -0.00690 0.00080 -0.01463 -0.04157 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -3.6787 -6.7767 1.9170 7.9455 -98.9288 -128.6898 -140.5508 15.2152 -0.7288 10.1101 23.7943 -5.9667 -17.8276 15.2152 -0.7288 10.1101 80.8982 -99.7630 -2.0038 0.9720 -21.1928 9.3713 -16.1362 -1.3497 41.7622 -4.3340 -4569.2838 -4549.5100 -745.5090 17.8123 -6.6563 37.2492 188.5530 0.7170 -31.4951 -1318.7259 -1049.7121 -900.3354 28.9208 -34.3541 -9.2598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:22,25,17,19,23,24,18,21,7,12,6,8,9,20,14,10,15,13,16,4,11,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,14.3,15.3,17.3,18.3,19.3,21.3,24.4,25.1/rA:52O1N4NCCCCCCCC3CC3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s4;s2;s8;s3s5;s2;s5;s9s10;s10s11;s3s13;s12;s13;s14;s1s15;s16;s17;s18;s21s23;s19;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s3;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2555676 0.2235669 0.1337523 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= 290 291 292 292 293 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 105717 LenC2= 18639 LenP2D= 58769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.71D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 289 289 291 293 294 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1037.12806599952 -1037.20862343061 -0.080557431088 -1037.05198966641 0.156633764194 -1037.17405459330 -0.122064926888 -1037.54561499652 -0.371560403220 -1037.58385367749 -0.038238680972 -1037.59961747747 -0.015763799980 -1037.60175125397 -0.002133776499 -1037.60206143104 -0.000310177074 -1037.60214584902 -0.000084417975 -1037.60215379249 -0.000007943472 -1037.60207682280 0.000076969696 -1037.60207716035 -0.000000337552 -1037.60207788161 -0.000000721265 -1037.60207844167 -0.000000560062 -1037.60207849595 -0.000000054278 -1037.60207849822 -0.000000002272 -1037.60207849931 -0.000000001086 -1037.60207849941 -0.000000000101 -1037.60207849948 -0.000000000065 -1037.60207850 20 1.033676201131e+03 -7.065100306161e+03 2.655435578998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134298. IVT= 300158 IEndB= 300158 NGot= 2818572288 MDV= 1743624151 LenX= 1743624151 LenY= 1743531294 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44732291e+00 -2.66615990e+00 7.54199144e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027531339 0.041385219 -0.032325910 -0.000337065 -0.004326113 -0.001896099 -0.004533360 0.003925572 0.001412654 -0.007783930 0.011676412 -0.000657025 0.020362581 0.012122978 -0.003899302 -0.000631766 0.001707886 0.004320905 -0.006704423 0.003830506 0.016368879 0.000109343 -0.002782758 -0.000050281 -0.002610961 0.008769815 -0.001208625 0.004494644 -0.012243146 -0.007926925 -0.004827686 -0.030443923 0.000897444 -0.004173888 0.005739898 0.007018427 -0.009762626 0.009632529 -0.004905856 0.012008250 -0.015211941 -0.003404518 -0.016175702 0.035271511 -0.000828590 -0.000672125 -0.009866283 0.004913075 -0.008973087 -0.009315912 -0.001126840 -0.004157954 -0.002497694 0.000904373 -0.002021035 0.001524543 0.007763458 0.019971022 -0.036225059 0.014701871 0.014627336 0.007490107 0.001075946 -0.001379290 -0.005757406 -0.004328609 0.013384791 -0.011124172 -0.000596132 0.004963824 -0.009249724 -0.001325790 -0.020868899 0.007950960 0.004924227 0.002009646 -0.005257161 0.000538967 -0.000649791 -0.005360023 -0.002058808 -0.002854399 -0.002724504 0.001280011 -0.001241235 0.005661948 -0.000637271 0.005310845 -0.000759968 -0.001245710 -0.004820286 -0.004258242 -0.003140686 0.003181568 0.001207121 -0.000666790 -0.001255195 -0.001124958 0.002278867 -0.002130042 -0.006895283 -0.004988702 0.003189076 0.011185488 0.000504305 0.004005335 -0.003139019 -0.000227874 -0.002330024 0.001215257 -0.004798195 0.005829324 0.008480679 0.000405057 0.004650261 0.000771478 0.005728745 -0.002111964 0.006530652 0.000668725 -0.004961859 -0.007038707 -0.002036503 -0.004586477 -0.004242870 0.006447395 0.009119995 0.004427268 0.008238401 0.005159727 0.004954153 0.001003619 -0.003949450 -0.002759924 0.002015714 -0.003468907 -0.000722090 -0.006151187 0.002995559 -0.006394444 -0.001491353 0.002393548 -0.004655535 -0.000986772 0.005005078 -0.001098630 -0.000167742 -0.001903241 0.004539004 0.004775933 0.007640599 0.002699927 -0.005840390 0.008995649 0.002774579 0.000731486 0.041385219 0.009216528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1037.62951138458 -1037.62953390948 -0.000022524903 -1037.62943413685 0.000099772633 -1037.62943420736 -0.000000070514 -1037.62943471485 -0.000000507488 -1037.62943510099 -0.000000386146 -1037.62943532610 -0.000000225110 -1037.62943533380 -0.000000007696 -1037.62943533399 -0.000000000188 -1037.62943533400 -0.000000000013 -1037.62943533402 -0.000000000019 -1037.62943533 11 1.032276498950e+03 -6.996066332480e+03 2.621873645487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134298. IVT= 300158 IEndB= 300158 NGot= 2818572288 MDV= 1743624151 LenX= 1743624151 LenY= 1743531294 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.844184 -14.254808 -14.164968 -10.101807 -10.092364 -10.091669 -10.087738 -10.084283 -10.075163 -10.070994 -10.066152 -10.045560 -10.038650 -10.038337 -10.035679 -10.033636 -10.033489 -10.027003 -10.021483 -10.020839 -10.020107 -10.016200 -10.012821 -10.005357 -9.979258 -1.063261 -1.033363 -1.022898 -0.909652 -0.895500 -0.881119 -0.859781 -0.844156 -0.826110 -0.810484 -0.790376 -0.782952 -0.778123 -0.750472 -0.725601 -0.718345 -0.707716 -0.682148 -0.674200 -0.665783 -0.658158 -0.643280 -0.620500 -0.617427 -0.600872 -0.596381 -0.586533 -0.581861 -0.558367 -0.554478 -0.541808 -0.538811 -0.531437 -0.523812 -0.517364 -0.515164 -0.509945 -0.504983 -0.499068 -0.494815 -0.489882 -0.483720 -0.478055 -0.474246 -0.466204 -0.455456 -0.454176 -0.450283 -0.449122 -0.445756 -0.444293 -0.436550 -0.432408 -0.430535 -0.428080 -0.425116 -0.418329 -0.413241 -0.408584 -0.399497 -0.346160 -0.338723 -0.329954 -0.293426 -0.291866 -0.195014 -0.154969 -0.150104 -0.136731 -0.102572 -0.092447 -0.089563 -0.082747 -0.071154 -0.063942 -0.062659 -0.049088 -0.042246 -0.039679 -0.031072 -0.018159 -0.016094 -0.010360 -0.009566 0.000982 0.004196 0.006313 0.012479 0.014152 0.024619 0.027394 0.029883 0.034293 0.036376 0.040662 0.043613 0.044516 0.051442 0.055926 0.061469 0.065045 0.066805 0.068691 0.071766 0.076233 0.080297 0.083016 0.086320 0.086624 0.092746 0.101998 0.103589 0.106202 0.108932 0.118494 0.121371 0.125133 0.134805 0.147273 0.149478 0.153123 0.156717 0.160476 0.165319 0.168539 0.176498 0.177321 0.181444 0.189165 0.190362 0.193604 0.201409 0.204791 0.207028 0.212668 0.217695 0.227976 0.228896 0.233564 0.234870 0.247575 0.253179 0.254368 0.261024 0.264050 0.270315 0.274111 0.277696 0.285208 0.292937 0.294513 0.299253 0.309978 0.312241 0.314717 0.318829 0.321927 0.328902 0.332346 0.338478 0.341448 0.354063 0.364542 0.371556 0.376747 0.386717 0.394300 0.401484 0.411839 0.419401 0.423273 0.434874 0.437877 0.443131 0.459503 0.472305 0.474905 0.488737 0.498512 0.507473 0.510646 0.513626 0.534547 0.544673 0.551035 0.565263 0.571034 0.591411 0.599826 0.606961 0.627475 0.652288 0.658976 0.671410 0.694405 0.700573 0.711434 0.726737 0.739100 0.743328 0.760098 0.770449 0.775491 0.797574 0.806506 0.812774 0.820200 0.826462 0.844024 0.856955 0.864688 0.867557 0.877197 0.880868 0.899542 0.908242 0.925836 0.932790 0.941388 0.958898 0.963506 0.970337 0.979776 0.993578 0.997571 1.002643 1.014212 1.028176 1.032568 1.039941 1.057410 1.073029 1.076067 1.090251 1.096417 1.113287 1.123915 1.133753 1.146265 1.160942 1.190905 1.205622 1.220746 1.241829 1.261449 1.289786 1.315049 1.338962 1.373477 1.390744 1.436380 1.466718 1.563133 1.640639 22.206427 22.311584 22.360579 22.375686 22.424488 22.434271 22.439014 22.465076 22.473240 22.488062 22.489492 22.528016 22.528814 22.543433 22.552226 22.566737 22.570950 22.599675 22.633728 22.641375 22.679814 22.687041 31.355794 31.413145 41.461299 29.117309 22.048866 22.044461 15.957572 15.956370 15.957049 15.956260 15.953764 15.955680 15.955236 15.953738 15.954825 15.955687 15.957631 15.956859 15.952098 15.954880 15.954756 15.952462 15.955590 15.954635 15.956103 15.955847 15.957206 15.955421 1.695567 2.593640 1.843285 1.471838 1.498984 1.473944 1.444925 1.467193 1.572924 1.608093 1.453274 1.664933 1.612004 1.528578 1.449679 1.462438 1.410183 1.346400 1.654159 1.474327 1.438346 1.463848 1.469145 1.210519 1.241884 1.266874 1.290640 1.233021 1.288516 1.218171 1.234397 1.189710 1.191491 1.205227 1.261518 1.298231 1.313570 1.286109 1.316303 1.270284 1.188320 1.199262 1.363253 1.209468 1.287413 1.602553 1.167671 1.361330 1.397993 1.467591 1.361935 1.307933 1.212722 1.463737 1.496909 1.099591 1.254971 1.455498 1.494104 1.396076 1.310047 1.229902 1.289165 2.238402 1.637925 1.856945 1.444044 1.488195 1.593599 1.757095 1.725799 1.572696 1.773669 1.440750 1.585697 1.440645 1.339317 1.358877 1.267611 1.364451 1.404078 1.314085 1.403318 1.508997 1.306373 1.272120 1.442146 1.251504 1.366212 1.409075 1.346220 1.293546 1.302316 1.252175 1.182429 1.325326 1.365022 1.307943 1.412277 1.241324 1.278208 1.292594 1.313100 1.426697 1.265209 1.357003 1.414777 1.407941 1.665465 1.400543 1.419928 1.783886 1.368442 1.348241 1.749142 1.481831 1.524453 1.368963 1.417418 1.456718 1.553317 1.472772 1.379715 1.560439 1.548626 1.443059 1.482250 1.581651 1.374484 1.713199 1.725071 1.505495 1.645460 1.906677 1.831232 1.840382 1.758595 1.807473 1.781213 1.610798 1.809560 1.885027 2.181828 1.867477 1.867611 2.185590 1.800516 2.244395 1.795143 1.745269 1.885303 1.816376 1.863806 2.058431 1.892383 1.814711 1.981361 1.999639 2.102663 1.940312 2.282954 2.124668 1.906304 2.249607 1.830196 2.036938 2.027567 1.984465 2.277947 2.216782 2.399560 1.925619 2.694813 1.965490 2.182586 2.013065 2.302539 2.235738 2.302196 1.988767 1.781857 3.255130 1.869288 2.138803 1.930911 2.159366 2.105997 2.226738 2.274520 2.559680 1.988522 2.335458 2.426158 2.446001 2.689568 2.529764 2.755921 2.741926 2.601709 2.910513 2.794584 2.761934 2.812186 2.835795 2.773040 2.945490 2.911044 2.812165 2.857662 2.828231 2.936133 2.849955 2.936987 2.956161 2.895685 2.944229 2.932446 2.807566 2.768828 2.832074 2.784639 3.050845 2.698837 2.810106 2.842902 2.712469 2.703091 2.817095 2.781565 2.780921 2.703788 2.670945 2.721596 2.804216 2.769449 2.683626 2.812582 2.711796 2.727820 2.782842 2.765355 2.657390 3.063714 3.148921 2.963296 2.922024 3.048033 3.383627 3.032414 3.475039 3.592119 3.585597 4.083739 5.035486 57.409118 57.405120 57.407347 57.405718 57.406450 57.407715 57.409742 57.400020 57.406811 57.403138 57.402358 57.380124 57.394419 57.390415 57.403386 57.397992 57.399072 57.377862 57.401466 57.400012 57.412035 57.387382 80.069173 80.070963 105.843170 1.032276498950D+03 PT10467.600S 2017-08-26T18:03:45.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13249 0.85917 0.97596 0.85676 1.11192 1.23546 1.03893 0.34206 0.33352 0.28591 1.15952 0.83067 0.83037 0.80324 0.99393 0.99298 0.99038 0.16111 0.16934 0.15050 1.15903 0.83114 0.82011 0.74298 0.97061 0.99897 1.18493 0.10281 0.14475 0.45667 1.17445 0.81381 0.73502 0.63147 0.76758 0.92715 0.87096 0.00109 0.20294 0.06634 1.17425 0.81366 0.71472 0.66049 0.89921 0.87480 0.85203 -0.09526 -0.02478 0.03582 1.17433 0.81400 0.73779 0.63453 0.90799 0.94137 0.78662 0.20023 0.15105 0.11755 1.17422 0.81396 0.72137 0.68605 0.90205 0.90925 0.88500 0.17984 0.18411 0.11478 1.17424 0.81407 0.72171 0.68435 0.93213 0.85605 0.89725 0.30345 0.07388 0.12830 1.17433 0.81396 0.73153 0.73695 0.80872 0.84883 0.97816 0.12016 0.12518 0.28157 1.17421 0.81394 0.71535 0.72380 0.87579 0.90724 0.88488 0.07428 0.17048 0.11194 1.17435 0.81370 0.75574 0.40307 0.85874 0.92355 0.79669 -0.02374 0.04578 0.14201 1.17437 0.81399 0.74116 0.63238 0.91833 0.79930 0.90763 0.15501 0.09044 0.13502 1.17425 0.81378 0.74577 0.39645 0.87363 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 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C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.222205 -0.092060 -0.447152 -0.179130 0.056890 -0.442958 -0.535248 -0.568769 -0.612485 -0.414512 0.172242 -0.345322 0.215475 0.564846 0.303207 0.220621 -0.387916 -0.398148 -0.395121 -0.241861 -0.364021 -0.665249 -0.251448 -0.197292 -0.752963 0.309617 0.278201 0.290602 0.293273 0.292625 0.240920 0.288059 0.271406 0.270288 0.311558 0.248559 0.262141 0.321401 0.234120 0.241942 0.219886 0.226991 0.154470 0.259428 0.250995 0.222624 0.219659 0.245975 0.250913 0.246160 0.290865 0.237902 1.00000 -1.04533466e+00 -2.93130971e+00 6.14662931e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6570 -7.4506 1.5623 8.0630 -95.6899 -131.7344 -140.2095 16.6531 -1.5967 8.0996 26.8547 -9.1898 -17.6649 16.6531 -1.5967 8.0996 94.7266 -138.6594 -2.0158 8.4326 -25.3967 9.5661 -17.6461 4.6727 33.5058 -13.2268 -4578.6301 -4898.2413 -762.4496 73.9031 26.1246 168.0293 155.9921 33.1191 -47.1814 -1322.9078 -1076.8505 -932.2464 27.2969 -32.6737 18.3910 0 -1037.6294353 5.978E-9 2.967E-5 19.9658017,-6.8323964,-13.1334053,12.3811866,-1.1871193,6.0218271 C01 [X(C22H27N2O1)] -0.7892886 -2.8579152 0.5964524 @ -0.000001072 0.000052296 -0.000002324 0.000022659 -0.000027288 0.000034990 -0.000095628 -0.000016769 0.000052158 0.000017698 -0.000037748 0.000010247 -0.000036484 -0.000023837 -0.000054515 0.000009142 0.000003429 -0.000025175 -0.000007057 -0.000047827 -0.000032641 0.000012984 0.000030573 0.000065942 -0.000025379 0.000037285 -0.000018637 0.000041836 0.000060593 0.000006862 0.000116340 0.000098883 0.000015349 0.000016998 0.000036187 0.000026026 -0.000037411 -0.000017124 0.000004541 -0.000064716 -0.000021792 0.000060199 -0.000035211 -0.000047903 -0.000016571 0.000073750 -0.000008742 -0.000044977 0.000003856 0.000006992 -0.000011709 0.000012977 -0.000012624 0.000001514 0.000071624 0.000038267 0.000012345 0.000058814 -0.000087683 -0.000032279 -0.000056677 -0.000001023 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-0.000006918 -0.000012131 -0.000004533 -0.000012894 -0.000016570 -0.000006701 0.000010571 0.000027646 0.000018808 -0.000027497 0.000007504 0.000011613 -0.000008210 -0.000016404 0.000041629 308.24819999999977 AuxInfo=1/0/N:22,25,17,19,23,24,18,21,7,12,6,8,9,20,14,10,15,13,16,4,11,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,14.3,15.3,17.3,18.3,19.3,21.3,24.4,25.1/rA:52O1N4NCCCCCCCC3CC3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s4;s2;s8;s3s5;s2;s5;s9s10;s10s11;s3s13;s12;s13;s14;s1s15;s16;s17;s18;s21s23;s19;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s3;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000120925 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H27N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.24819999999977 1 1 AuxInfo=1/0/N:22,25,17,19,23,24,18,21,7,12,6,8,9,20,14,10,15,13,16,4,11,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,14.3,15.3,17.3,18.3,19.3,21.3,24.4,25.1/rA:52O1N4NCCCCCCCC3CC3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s4;s2;s8;s3s5;s2;s5;s9s10;s10s11;s3s13;s12;s13;s14;s1s15;s16;s17;s18;s21s23;s19;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s3;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12456.inp" -scrdir="/scratch/" chk=000120925-Freq.chk nprocshared=12 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 000120925 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000465 0.000105 0.051666 0.013519 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.215449e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2304.2868001411 304 708 304 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C22H27N2O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:22,25,17,19,23,24,18,21,7,12,6,8,9,20,14,10,15,13,16,4,11,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,14.3,15.3,17.3,18.3,19.3,21.3,24.4,25.1/rA:52O1N4NCCCCCCCC3CC3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s4;s2;s8;s3s5;s2;s5;s9s10;s10s11;s3s13;s12;s13;s14;s1s15;s16;s17;s18;s21s23;s19;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s3;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2555676 0.2235669 0.1337523 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 105717 LenC2= 18639 LenP2D= 58769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.71D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 289 289 290 291 292 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1037.17279520791 -1037.13820053374 0.034594674165 -1036.95069242160 0.187508112145 -1037.15262633262 -0.201933911022 -1037.54788465968 -0.395258327065 -1037.60233433647 -0.054449676784 -1037.62475313926 -0.022418802792 -1037.62834975037 -0.003596611115 -1037.62901727133 -0.000667520951 -1037.62930575901 -0.000288487683 -1037.62933318988 -0.000027430875 -1037.62934405784 -0.000010867958 -1037.62950517307 -0.000161115233 -1037.62950470267 0.000000470400 -1037.62950537967 -0.000000676999 -1037.62950616572 -0.000000786052 -1037.62950651379 -0.000000348067 -1037.62950651931 -0.000000005519 -1037.62950651984 -0.000000000529 -1037.62950651997 -0.000000000131 -1037.62950651989 0.000000000079 -1037.62950652 21 1.032276318116e+03 -6.996066492352e+03 2.621873867576e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1089136022. IVT= 301882 IEndB= 301882 NGot= 2818572288 MDV= 1743622427 LenX= 1743622427 LenY= 1743529570 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= 46360 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 2818571460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1088849315. 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 6.61D+02 1.50D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.83D+02 3.07D+00. 156 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 5.20D-01 5.70D-02. 156 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.91D-04 1.03D-03. 89 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 2.61D-08 1.16D-05. 3 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 3.24D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 1.97D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 718 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.395 -35.371 311.249 1.321 -0.575 161.888 505.600 -112.831 625.198 21.504 -23.241 303.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7399.900S 2017-08-28T06:38:47.000+02:00 -18.84418 -14.25482 -14.16496 -10.10182 -10.09237 -10.09167 -10.08774 -10.08429 -10.07517 -10.07099 -10.06614 -10.04556 -10.03865 -10.03834 -10.03568 -10.03362 -10.03349 -10.02699 -10.02148 -10.02083 -10.02010 -10.01620 -10.01281 -10.00536 -9.97925 -1.06327 -1.03336 -1.02290 -0.90965 -0.89549 -0.88111 -0.85978 -0.84416 -0.82611 -0.81048 -0.79038 -0.78295 -0.77812 -0.75047 -0.72560 -0.71834 -0.70772 -0.68215 -0.67420 -0.66578 -0.65816 -0.64328 -0.62050 -0.61743 -0.60088 -0.59638 -0.58653 -0.58186 -0.55836 -0.55448 -0.54180 -0.53881 -0.53143 -0.52381 -0.51736 -0.51516 -0.50994 -0.50498 -0.49907 -0.49481 -0.48988 -0.48372 -0.47805 -0.47425 -0.46621 -0.45546 -0.45418 -0.45028 -0.44912 -0.44576 -0.44429 -0.43655 -0.43241 -0.43053 -0.42808 -0.42512 -0.41832 -0.41324 -0.40858 -0.39949 -0.34616 -0.33873 -0.32995 -0.29342 -0.29186 -0.19501 -0.15497 -0.15011 -0.13673 -0.10257 -0.09246 -0.08957 -0.08274 -0.07116 -0.06395 -0.06266 -0.04908 -0.04225 -0.03968 -0.03107 -0.01816 -0.01609 -0.01035 -0.00956 0.00098 0.00419 0.00631 0.01248 0.01415 0.02462 0.02740 0.02988 0.03430 0.03638 0.04067 0.04362 0.04452 0.05144 0.05593 0.06147 0.06504 0.06681 0.06869 0.07176 0.07623 0.08031 0.08302 0.08632 0.08663 0.09275 0.10200 0.10359 0.10620 0.10894 0.11848 0.12136 0.12514 0.13482 0.14728 0.14949 0.15312 0.15672 0.16047 0.16529 0.16854 0.17652 0.17733 0.18144 0.18918 0.19036 0.19361 0.20140 0.20480 0.20702 0.21266 0.21767 0.22797 0.22890 0.23356 0.23488 0.24757 0.25319 0.25438 0.26102 0.26407 0.27033 0.27411 0.27770 0.28520 0.29294 0.29452 0.29930 0.30998 0.31225 0.31473 0.31882 0.32192 0.32890 0.33233 0.33849 0.34144 0.35407 0.36453 0.37156 0.37675 0.38673 0.39430 0.40148 0.41185 0.41939 0.42327 0.43486 0.43788 0.44310 0.45953 0.47230 0.47490 0.48874 0.49853 0.50749 0.51064 0.51363 0.53455 0.54470 0.55104 0.56526 0.57104 0.59142 0.59982 0.60697 0.62750 0.65229 0.65898 0.67141 0.69442 0.70058 0.71143 0.72673 0.73909 0.74332 0.76011 0.77046 0.77550 0.79756 0.80647 0.81276 0.82020 0.82647 0.84403 0.85695 0.86468 0.86755 0.87719 0.88086 0.89953 0.90824 0.92583 0.93278 0.94137 0.95889 0.96350 0.97035 0.97977 0.99357 0.99757 1.00264 1.01420 1.02816 1.03256 1.03994 1.05739 1.07302 1.07606 1.09025 1.09642 1.11330 1.12392 1.13374 1.14627 1.16093 1.19091 1.20562 1.22075 1.24183 1.26145 1.28979 1.31503 1.33897 1.37348 1.39074 1.43637 1.46671 1.56314 1.64064 22.20643 22.31159 22.36058 22.37568 22.42449 22.43427 22.43901 22.46508 22.47325 22.48806 22.48949 22.52801 22.52881 22.54344 22.55222 22.56674 22.57095 22.59968 22.63373 22.64137 22.67982 22.68705 31.35579 31.41315 41.46130 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.222211 -0.092010 -0.447088 -0.179108 0.056676 -0.443356 -0.535035 -0.568871 -0.612480 -0.414375 0.172370 -0.345511 0.215434 0.564842 0.303372 0.220897 -0.388065 -0.398180 -0.395094 -0.241943 -0.364087 -0.665117 -0.251534 -0.197308 -0.752966 0.309576 0.278279 0.290685 0.293301 0.292564 0.240989 0.288042 0.271410 0.270265 0.311529 0.248609 0.262194 0.321386 0.234167 0.241989 0.219840 0.226955 0.154513 0.259414 0.250978 0.222608 0.219647 0.245998 0.250906 0.246149 0.290865 0.237892 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N C C C C C C C C C C C C C C C C C C C C C C -0.222211 -0.092010 -0.125703 0.130468 0.056676 0.125608 0.050830 -0.039840 -0.070805 -0.102847 0.172370 0.165292 0.215434 0.564842 0.303372 0.220897 0.088091 -0.178340 -0.168139 -0.087430 -0.104673 0.028116 -0.005536 0.053598 0.021940 1.00000 -9.81145028e-01 -2.78678824e+00 6.47328221e-01 2.89394920e+02 -3.53708554e+01 3.11248896e+02 1.32094416e+00 -5.75171119e-01 1.61888275e+02 -4.1925 0.0005 0.0006 0.0008 9.4053 13.2378 50.0278 59.1480 73.4453 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.0146 59.1365 73.4201 79.7582 88.6377 103.7084 119.8987 125.3090 145.8798 164.0769 169.0651 212.5821 230.6279 235.2245 245.4717 252.3587 259.2771 267.3254 292.6639 320.3268 328.8466 343.3865 374.8713 390.8339 395.8902 428.8176 450.2133 468.8446 492.0872 505.4660 537.4991 546.9328 557.7369 578.3667 587.0032 610.6676 613.4407 648.8370 660.7426 681.1403 702.8346 714.1125 753.7949 761.1786 762.0882 784.1761 801.6155 804.4163 843.6206 850.5983 861.3839 865.5050 880.2008 901.5321 909.8445 925.5805 932.1723 939.4097 946.6598 950.2587 969.6165 990.7209 991.1241 1010.7994 1019.7752 1024.9998 1030.6378 1043.3776 1047.2770 1052.4319 1065.6262 1092.0051 1106.9878 1111.5462 1126.9204 1138.1747 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