Gaussian 09 GINC-KIMIK2063 CBGUSER 000266196 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 348.26569999999975 0 1 AuxInfo=1/0/N:14,28,26,27,24,25,16,20,13,18,11,8,19,10,9,23,17,12,21,15,7,6,5,22,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,13.3,16.3,17.3,19.3,20.3,24.3,27.1/rA:56OOO1CCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s7s8;s1s9s10;s6;s4;s7;s13;s15s16;s15;s17;s18;s2s19s20;s2s3;s22;s23;s23;s24;s25;s26s27;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s20;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32571.inp" -scrdir="/scratch/" chk=000266196.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266196 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 22 23 23 24 24 25 25 26 26 27 27 28 12 48 21 22 22 5 8 9 14 6 10 29 7 13 30 11 15 31 11 32 33 12 34 35 12 36 37 38 39 40 16 41 42 43 44 45 17 18 17 46 47 19 20 49 21 50 21 51 23 24 25 26 52 27 53 28 54 28 55 56 1.4343 0.9887 1.4018 1.3929 1.2049 1.5643 1.547 1.5548 1.5315 1.541 1.5452 1.1183 1.5466 1.5402 1.1203 1.5422 1.5131 1.1203 1.5281 1.1138 1.1062 1.5395 1.1022 1.1013 1.5438 1.1008 1.105 1.1074 1.1065 1.1079 1.5315 1.111 1.1057 1.0995 1.0946 1.095 1.4101 1.4033 1.5038 1.1099 1.1125 1.4018 1.3963 1.091 1.4002 1.0869 1.3951 1.0912 1.4823 1.4054 1.4028 1.3958 1.0936 1.397 1.0934 1.3998 1.0894 1.399 1.0892 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 12 21 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 11 11 15 4 4 4 11 11 32 4 4 4 12 12 34 5 5 5 12 12 36 7 7 7 8 8 38 1 1 1 9 9 10 6 6 6 16 16 41 4 4 4 43 43 44 7 7 17 13 13 13 17 17 46 15 15 16 15 15 20 17 17 21 18 18 21 2 2 19 2 2 3 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 48 22 8 9 14 9 14 14 6 10 29 10 29 29 7 13 30 13 30 30 11 15 31 15 31 31 11 32 33 32 33 33 12 34 35 34 35 35 12 36 37 36 37 37 8 38 39 38 39 39 9 10 40 10 40 40 16 41 42 41 42 42 43 44 45 44 45 45 17 18 18 17 46 47 46 47 47 16 19 19 20 49 49 21 50 50 21 51 51 19 20 20 3 23 23 24 25 25 26 52 52 27 53 53 28 54 54 28 55 55 27 56 56 110.2368 123.6493 112.0311 102.7742 111.532 108.804 110.4486 110.9975 116.036 105.3847 107.3628 112.7334 107.4709 107.4531 112.6043 111.0902 107.6343 110.0816 107.5163 107.697 111.2033 111.7294 107.4268 109.4717 108.3476 108.5486 112.9119 109.3389 109.7231 109.2316 109.8522 105.5141 105.5754 111.0185 112.6227 110.6016 111.453 105.671 106.9615 111.1804 111.9895 111.4134 109.7911 105.5707 110.7686 109.8722 110.0219 110.5001 110.0041 105.5489 110.5659 110.216 102.1552 106.6877 113.614 113.6122 110.919 109.5507 110.4777 110.2528 109.6314 105.8904 110.8401 112.06 111.5346 107.3492 107.5125 107.3124 121.9156 118.5505 119.5243 113.8115 109.3707 109.6252 110.0297 108.1813 105.4837 122.139 119.8011 118.0358 121.5641 119.6734 118.7625 118.843 121.5077 119.649 117.6266 120.9528 121.4168 112.1709 125.1477 122.6387 122.7438 108.7729 128.4828 117.7215 121.9352 120.343 119.6567 119.6407 120.7026 119.6356 119.6969 120.6676 120.0203 119.9135 120.0662 120.0642 119.8817 120.0541 120.2802 119.8362 119.8836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 48 48 22 22 21 21 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 29 29 29 4 4 4 6 6 6 29 29 29 5 5 5 13 13 13 30 30 30 5 5 5 7 7 7 30 30 30 6 6 6 15 15 15 31 31 31 6 6 11 11 31 31 4 4 4 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 6 6 6 41 41 41 42 42 42 7 7 18 18 7 7 17 17 13 13 46 46 47 47 15 15 16 16 15 15 49 49 17 17 50 50 18 18 51 51 2 2 3 3 22 22 25 25 22 22 24 24 23 23 52 52 23 23 53 53 24 24 54 54 25 25 55 55 1 1 1 2 2 2 2 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 12 12 12 21 21 22 22 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 9 10 40 19 20 3 23 6 10 29 6 10 29 6 10 29 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 43 44 45 43 44 45 43 44 45 7 13 30 7 13 30 7 13 30 12 36 37 12 36 37 12 36 37 11 15 31 11 15 31 11 15 31 16 41 42 16 41 42 16 41 42 8 38 39 8 38 39 8 38 39 17 18 17 18 17 18 7 38 39 7 38 39 7 38 39 1 10 40 1 10 40 1 10 40 1 9 40 1 9 40 1 9 40 17 46 47 17 46 47 17 46 47 16 19 16 19 20 49 20 49 15 19 15 19 15 19 21 50 21 50 21 51 21 51 2 20 2 20 2 19 2 19 24 25 24 25 26 52 26 52 27 53 27 53 28 54 28 54 28 55 28 55 27 56 27 56 26 56 26 56 -55.0976 62.6126 -176.3268 164.9276 -17.4055 -0.4772 179.7728 -42.2105 83.2747 -162.3974 -158.8446 -33.3594 80.9684 82.1795 -152.3353 -38.0075 48.7312 -73.0933 171.632 161.671 39.8465 -75.4282 -76.2593 161.9162 46.6415 34.7334 -85.1621 156.5693 -84.1819 155.9226 37.654 154.082 34.1865 -84.0821 -63.3152 56.5879 176.9257 61.9587 -178.1381 -57.8004 -177.2715 -57.3684 62.9693 44.2681 -79.7328 162.5914 -77.3877 158.6114 40.9356 164.3968 40.3958 -77.28 19.7074 141.5462 -100.6188 147.2163 -90.9449 26.8901 -94.5577 27.2811 145.1161 -51.8705 -174.5205 66.5314 72.6862 -49.9638 -168.9118 -170.263 67.087 -51.8611 -172.4685 65.5934 -50.687 62.1075 -59.8306 -176.111 -54.8308 -176.7689 66.9508 59.0683 -63.2984 -179.0889 -176.9895 60.6439 -55.1466 -58.7776 178.8557 63.0653 21.548 -159.5813 -102.085 76.7857 139.8284 -41.3009 -58.0742 63.9257 -179.9274 63.8108 -174.1893 -58.0424 179.0969 -58.9032 57.2436 96.7408 -23.1129 -149.0875 -143.0896 97.0567 -28.9179 -25.8466 -145.7002 88.3251 -118.0859 1.9933 127.969 120.222 -119.6988 6.2769 3.6355 123.7147 -110.3096 -43.3754 -166.879 77.9196 78.1518 -45.3518 -160.5532 -165.6508 70.8456 -44.3558 -3.5078 178.3158 177.6322 -0.5442 -178.5632 1.3881 0.3352 -179.7135 14.475 -167.3178 137.6197 -44.1731 -107.6208 70.5864 0.3667 -179.7942 -177.8839 1.9552 0.0505 179.3608 -179.9012 -0.591 177.7615 0.0269 -2.0806 -179.8152 -177.6693 -0.2352 3.0238 -179.5421 175.8195 -4.3436 -3.9118 175.9251 179.8875 -0.0657 0.0479 -179.9053 -179.8512 0.1385 -0.0184 179.9712 -0.0403 179.9885 179.9123 -0.0588 -0.0184 179.9696 179.992 -0.02 0.0037 -179.978 179.9748 -0.0068 0.026 -179.9924 -179.9621 0.0196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 336 336 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 19223 LenP2D= 59093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.16D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00229 0.00291 0.00468 0.00571 0.00631 0.00695 0.00978 0.01087 0.01237 0.01275 0.01485 0.01575 0.01720 0.01782 0.01922 0.02037 0.02040 0.02075 0.02078 0.02084 0.02089 0.02091 0.02096 0.02106 0.02109 0.02115 0.02121 0.02138 0.02149 0.02425 0.02587 0.03122 0.03273 0.03758 0.03850 0.04024 0.04080 0.04195 0.04389 0.04587 0.04702 0.04833 0.04860 0.04915 0.05095 0.05205 0.05328 0.05367 0.05524 0.05567 0.05585 0.05721 0.05821 0.06111 0.06277 0.06451 0.06581 0.07183 0.07355 0.07477 0.07608 0.07937 0.08112 0.08413 0.08675 0.09112 0.09438 0.09454 0.11315 0.12016 0.12488 0.12850 0.14231 0.15677 0.15775 0.15915 0.15996 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16014 0.16088 0.16125 0.16597 0.19276 0.19941 0.21998 0.22004 0.22169 0.22496 0.23173 0.23505 0.23715 0.24550 0.24724 0.24999 0.25092 0.25270 0.25608 0.26467 0.26699 0.27226 0.27384 0.27529 0.27675 0.27986 0.28393 0.28477 0.29255 0.29953 0.30572 0.31455 0.31537 0.31560 0.31782 0.32323 0.32366 0.32584 0.32616 0.32823 0.32940 0.32978 0.33018 0.33058 0.33212 0.33479 0.33589 0.33699 0.33857 0.34177 0.34273 0.34400 0.34420 0.34582 0.34695 0.34768 0.34884 0.34902 0.35076 0.35754 0.39397 0.40218 0.41277 0.41412 0.41718 0.42521 0.44549 0.45131 0.45312 0.45538 0.45676 0.45836 0.46110 0.46213 0.47564 0.49777 0.61977 0.90690 RFO step: Lambda=-1.88679169D-08. 1 2 0.00066867 0.00000017 0.00000013 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 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 2.79498 1.87362 2.70195 2.66033 2.36935 2.97148 2.94683 2.94638 2.92565 2.94048 2.94328 2.10123 2.94302 2.92950 2.10381 2.94476 2.89299 2.10060 2.91782 2.10040 2.09442 2.94492 2.09303 2.09051 2.94440 2.08701 2.09217 2.09227 2.09147 2.08227 2.91482 2.09021 2.09249 2.08536 2.09099 2.09183 2.69287 2.67794 2.88285 2.09177 2.09872 2.67117 2.66438 2.07382 2.66262 2.07048 2.67398 2.05887 2.81924 2.68368 2.68286 2.66307 2.06925 2.66582 2.06550 2.67510 2.06971 2.67463 2.06997 2.07076 1.89246 2.18582 1.91823 1.78173 1.98733 1.93570 1.91928 1.91798 2.04570 1.82096 1.86772 1.96926 1.87502 1.87697 1.96217 1.99370 1.85728 1.92303 1.87124 1.84730 1.94227 1.96118 1.88794 1.93786 1.85469 1.87469 1.97214 1.92005 1.90423 1.88472 1.92550 1.85346 1.87899 1.90371 1.97213 1.90776 1.93557 1.86506 1.86437 1.94844 1.93856 1.95538 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0.00000 -0.00008 0.00012 0.00004 -0.00005 -0.00003 0.00010 -0.00007 0.00003 -0.00001 -0.00004 -0.00001 -0.00008 0.00000 -0.00004 -0.00001 0.00008 0.00007 -0.00009 0.00004 -0.00007 0.00009 0.00002 0.00002 -0.00003 0.00007 -0.00008 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00009 -0.00007 0.00005 -0.00002 -0.00004 -0.00004 0.00001 0.00004 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00003 0.00005 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00076 0.00067 0.00073 0.00011 0.00010 0.00015 0.00014 -0.00003 0.00020 0.00009 -0.00028 -0.00005 -0.00016 -0.00021 0.00002 -0.00010 -0.00003 -0.00010 -0.00022 0.00000 -0.00007 -0.00019 0.00005 -0.00002 -0.00014 0.00035 0.00039 0.00045 0.00027 0.00031 0.00037 0.00031 0.00035 0.00041 -0.00039 -0.00035 -0.00032 -0.00047 -0.00044 -0.00040 -0.00027 -0.00023 -0.00020 -0.00002 0.00002 0.00006 -0.00022 -0.00018 -0.00013 -0.00018 -0.00014 -0.00010 -0.00023 -0.00023 -0.00024 -0.00006 -0.00006 -0.00007 -0.00007 -0.00008 -0.00009 0.00007 0.00026 0.00019 -0.00002 0.00017 0.00011 -0.00002 0.00017 0.00011 -0.00002 -0.00010 -0.00010 0.00003 -0.00006 -0.00006 -0.00002 -0.00010 -0.00010 0.00002 0.00001 0.00005 -0.00008 -0.00008 -0.00005 -0.00002 -0.00003 0.00001 -0.00009 -0.00022 0.00006 -0.00007 -0.00006 -0.00018 -0.00002 -0.00005 -0.00010 0.00015 0.00012 0.00008 0.00010 0.00007 0.00002 -0.00057 -0.00050 -0.00062 -0.00076 -0.00069 -0.00081 -0.00073 -0.00066 -0.00078 0.00057 0.00045 0.00058 0.00064 0.00053 0.00066 0.00069 0.00057 0.00070 -0.00036 -0.00048 -0.00044 -0.00031 -0.00043 -0.00039 -0.00022 -0.00034 -0.00030 -0.00025 -0.00024 -0.00012 -0.00012 0.00017 0.00020 0.00005 0.00007 0.00049 0.00048 0.00062 0.00062 0.00060 0.00059 0.00009 0.00005 0.00010 0.00006 0.00005 0.00013 0.00003 0.00010 0.00000 0.00001 0.00004 0.00005 -0.00007 -0.00008 -0.00014 -0.00016 0.00042 0.00043 0.00041 0.00042 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 0.00000 -0.00003 0.00002 0.00004 0.00003 0.00004 0.00002 0.00002 0.00004 0.00004 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 2.79504 1.87359 2.70197 2.66024 2.36930 2.97144 2.94682 2.94643 2.92566 2.94036 2.94333 2.10124 2.94304 2.92953 2.10381 2.94471 2.89306 2.10058 2.91783 2.10040 2.09442 2.94481 2.09304 2.09054 2.94442 2.08702 2.09217 2.09229 2.09148 2.08226 2.91482 2.09022 2.09249 2.08538 2.09100 2.09183 2.69288 2.67793 2.88283 2.09176 2.09875 2.67116 2.66441 2.07381 2.66263 2.07048 2.67396 2.05889 2.81934 2.68366 2.68286 2.66309 2.06925 2.66583 2.06550 2.67511 2.06971 2.67464 2.06997 2.07077 1.89245 2.18586 1.91825 1.78163 1.98734 1.93595 1.91912 1.91797 2.04575 1.82100 1.86759 1.96938 1.87498 1.87691 1.96217 1.99363 1.85733 1.92304 1.87129 1.84727 1.94222 1.96122 1.88793 1.93773 1.85482 1.87473 1.97203 1.92024 1.90425 1.88473 1.92539 1.85346 1.87899 1.90353 1.97225 1.90781 1.93558 1.86504 1.86437 1.94836 1.93868 1.95542 1.90018 1.85746 1.93969 1.91553 1.90673 1.93125 1.91836 1.85008 1.98639 1.97339 1.77701 1.83929 1.94036 1.95105 1.92344 1.93609 1.91505 1.90963 1.91395 1.86477 1.96738 1.93475 1.92500 1.88000 1.87401 1.87935 2.13605 2.07980 2.06712 1.96410 1.93050 1.89929 1.91594 1.89723 1.85308 2.11770 2.08098 2.08420 2.14517 2.07479 2.06322 2.11192 2.10157 2.06969 2.05192 2.11998 2.11128 1.97505 2.19897 2.10913 2.17219 1.93181 2.17918 2.05106 2.14087 2.09126 2.09613 2.06945 2.11760 2.09184 2.08161 2.10973 2.09477 2.09275 2.09567 2.09816 2.09124 2.09379 2.09422 2.09459 2.09438 -1.03175 1.06622 -3.12116 3.08788 -0.06215 0.00805 -3.13243 -0.78184 1.40997 -2.88718 -2.83728 -0.64548 1.34056 1.37995 -2.71143 -0.72539 0.89310 -1.21476 3.04160 2.85016 0.74231 -1.28451 -1.30791 2.86742 0.84060 0.55329 -1.51493 2.69674 -1.48945 2.72552 0.65401 2.66796 0.59973 -1.47178 -1.24687 0.86208 2.94192 0.91445 3.02340 -1.17995 3.05024 -1.12400 0.95584 0.78582 -1.42219 2.82944 -1.33024 2.74493 0.71337 2.88728 0.67926 -1.35229 0.51224 2.65534 -1.55769 2.75148 -1.38861 0.68154 -1.46717 0.67594 2.74608 -0.86568 -3.05108 1.16557 1.37978 -0.80561 -2.87215 -2.90096 1.19683 -0.86971 -2.93903 1.22656 -0.82977 1.11595 -1.00164 -3.05797 -0.90166 -3.01926 1.20760 1.00098 -1.14095 3.12071 -3.08375 1.05751 -0.96401 -1.05044 3.09081 1.06929 0.29538 -2.86857 -1.89247 1.22676 2.36968 -0.79427 -1.03503 1.09781 3.13524 1.09291 -3.05744 -1.02001 3.11142 -1.03893 0.99850 1.92560 -0.24635 -2.36329 -2.29212 1.81912 -0.29782 -0.24022 -2.41217 1.75408 -2.34725 -0.16715 1.94281 1.79725 -2.30584 -0.19588 -0.25238 1.92771 -2.24551 -0.86786 -3.01789 1.23603 1.26542 -0.88460 -2.91387 -2.97778 1.15538 -0.87389 -0.06457 3.10372 3.09923 -0.01567 -3.10842 0.03790 0.01170 -3.12516 0.35235 -2.81598 2.51049 -0.65784 -1.75272 1.36213 0.00722 -3.13572 -3.10819 0.03205 0.00120 3.13846 3.13809 -0.00783 3.13967 0.00602 -0.00060 -3.13425 3.14049 -0.01013 0.00321 3.13577 3.12829 -0.01244 -0.01218 3.13027 -3.13978 0.00100 0.00098 -3.14142 3.14067 -0.00100 -0.00004 3.14147 -0.00100 3.14079 3.14142 0.00003 -0.00087 3.14087 3.14080 -0.00065 0.00009 -3.14133 3.14148 0.00006 0.00085 -3.14091 -3.14089 0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.003487 0.000669 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.674008e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 22 23 23 24 24 25 25 26 26 27 27 28 12 48 21 22 22 5 8 9 14 6 10 29 7 13 30 11 15 31 11 32 33 12 34 35 12 36 37 38 39 40 16 41 42 43 44 45 17 18 17 46 47 19 20 49 21 50 21 51 23 24 25 26 52 27 53 28 54 28 55 56 1.479 0.9915 1.4298 1.4078 1.2538 1.5724 1.5594 1.5592 1.5482 1.556 1.5575 1.1119 1.5574 1.5502 1.1133 1.5583 1.5309 1.1116 1.544 1.1115 1.1083 1.5584 1.1076 1.1063 1.5581 1.1044 1.1071 1.1072 1.1068 1.1019 1.5425 1.1061 1.1073 1.1035 1.1065 1.1069 1.425 1.4171 1.5255 1.1069 1.1106 1.4135 1.4099 1.0974 1.409 1.0957 1.415 1.0895 1.4919 1.4201 1.4197 1.4092 1.095 1.4107 1.093 1.4156 1.0952 1.4154 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 12 21 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 11 11 15 4 4 4 11 11 32 4 4 4 12 12 34 5 5 5 12 12 36 7 7 7 8 8 38 1 1 1 9 9 10 6 6 6 16 16 41 4 4 4 43 43 44 7 7 17 13 13 13 17 17 46 15 15 16 15 15 20 17 17 21 18 18 21 2 2 19 2 2 3 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 48 22 8 9 14 9 14 14 6 10 29 10 29 29 7 13 30 13 30 30 11 15 31 15 31 31 11 32 33 32 33 33 12 34 35 34 35 35 12 36 37 36 37 37 8 38 39 38 39 39 9 10 40 10 40 40 16 41 42 41 42 42 43 44 45 44 45 45 17 18 18 17 46 47 46 47 47 16 19 19 20 49 49 21 50 50 21 51 51 19 20 20 3 23 23 24 25 25 26 52 52 27 53 53 28 54 54 28 55 55 27 56 56 108.4297 125.238 109.9065 102.0855 113.8654 110.9074 109.9667 109.8923 117.2099 104.3333 107.0122 112.8303 107.4306 107.5426 112.4243 114.2308 106.4141 110.1813 107.2144 105.8423 111.284 112.3674 108.1712 111.0313 106.2658 107.4116 112.9953 110.0106 109.1041 107.9865 110.3228 106.1954 107.6584 109.0743 112.9945 109.3066 110.8997 106.8598 106.8204 111.6374 111.0715 112.035 108.875 106.4266 111.1306 109.7557 109.2455 110.6529 109.9165 106.0026 113.8168 113.0671 101.8176 105.3842 111.1698 111.783 110.2101 110.9273 109.7284 109.4082 109.6607 106.8423 112.7246 110.849 110.2986 107.7157 107.3726 107.6772 122.3875 119.1643 118.4363 112.5354 110.6044 108.8251 109.7721 108.704 106.1759 121.3377 119.2312 119.4137 122.9108 118.8748 118.2139 121.0061 120.41 118.5838 117.5662 121.4653 120.968 113.1611 125.9947 120.8424 124.4547 110.6852 124.86 117.5178 122.6619 119.8203 120.0991 118.5698 121.3311 119.8534 119.2671 120.8795 120.0214 119.9054 120.0732 120.2157 119.8192 119.9651 119.9901 120.0113 119.9986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 48 48 22 22 21 21 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 29 29 29 4 4 4 6 6 6 29 29 29 5 5 5 13 13 13 30 30 30 5 5 5 7 7 7 30 30 30 6 6 6 15 15 15 31 31 31 6 6 11 11 31 31 4 4 4 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 6 6 6 41 41 41 42 42 42 7 7 18 18 7 7 17 17 13 13 46 46 47 47 15 15 16 16 15 15 49 49 17 17 50 50 18 18 51 51 2 2 3 3 22 22 25 25 22 22 24 24 23 23 52 52 23 23 53 53 24 24 54 54 25 25 55 1 1 1 2 2 2 2 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 12 12 12 21 21 22 22 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 9 10 40 19 20 3 23 6 10 29 6 10 29 6 10 29 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 43 44 45 43 44 45 43 44 45 7 13 30 7 13 30 7 13 30 12 36 37 12 36 37 12 36 37 11 15 31 11 15 31 11 15 31 16 41 42 16 41 42 16 41 42 8 38 39 8 38 39 8 38 39 17 18 17 18 17 18 7 38 39 7 38 39 7 38 39 1 10 40 1 10 40 1 10 40 1 9 40 1 9 40 1 9 40 17 46 47 17 46 47 17 46 47 16 19 16 19 20 49 20 49 15 19 15 19 15 19 21 50 21 50 21 51 21 51 2 20 2 20 2 19 2 19 24 25 24 25 26 52 26 52 27 53 27 53 28 54 28 54 28 55 28 55 27 56 27 56 26 56 26 -59.1582 61.0511 -178.871 176.9161 -3.5665 0.4521 -179.4832 -44.7945 80.7738 -165.4282 -162.5484 -36.9801 76.8179 79.0774 -155.3543 -41.5563 51.1724 -69.5949 174.2838 163.3022 42.5349 -73.5864 -74.9408 164.2919 48.1706 31.6811 -86.8218 154.4859 -85.3543 156.1428 37.4506 152.8451 34.3422 -84.35 -71.4182 49.4137 168.5778 52.4211 173.253 -67.5829 174.7809 -64.3872 54.7769 45.0255 -81.4868 162.1112 -76.2046 157.2831 40.8811 165.4393 38.927 -77.475 29.3625 152.1533 -89.2354 157.6513 -79.558 39.0534 -84.0581 38.7327 157.344 -49.6038 -174.8288 66.7709 79.0568 -46.1682 -164.5686 -166.2118 68.5632 -49.8371 -168.3931 70.2826 -47.5363 63.9376 -57.3866 -175.2056 -51.6605 -172.9848 69.1963 57.3509 -65.3723 178.801 -176.6813 60.5954 -55.2312 -60.1849 177.0918 61.2651 16.9292 -164.3448 -108.434 70.292 135.7762 -45.4978 -59.3014 62.9029 179.6418 62.6104 -175.1853 -58.4464 178.2656 -59.5301 57.2088 110.3613 -14.0861 -135.3709 -131.2851 104.2675 -17.0173 -13.7216 -138.169 100.5462 -134.5201 -9.6029 111.2817 102.9376 -132.1452 -11.2605 -14.5001 110.4171 -128.6983 -49.7041 -172.8843 70.8446 72.5209 -50.6593 -166.9303 -170.6014 66.2183 -50.0527 -3.685 177.8439 177.5801 -0.8909 -178.1088 2.1604 0.6677 -179.063 20.1606 -161.3711 143.8047 -37.727 -100.4578 78.0105 0.4089 -179.6662 -178.092 1.8329 0.0657 179.8131 179.7981 -0.4545 179.8895 0.3443 -0.0367 -179.582 179.941 -0.5758 0.1922 179.6755 179.2137 -0.7378 -0.7213 179.3272 -179.8959 0.0582 0.057 -179.9889 179.9483 -0.0547 -0.0021 179.9948 -0.0587 179.9519 179.9884 -0.0009 -0.051 179.9575 179.9521 -0.0394 0.0056 -179.9842 179.995 0.0051 0.0494 -179.9607 -179.959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.26569999999975 AuxInfo=1/0/N:14,28,26,27,24,25,16,20,13,18,11,8,19,10,9,23,17,12,21,15,7,6,5,22,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,13.3,16.3,17.3,19.3,20.3,24.3,27.1/rA:56OOO1CCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s7s8;s1s9s10;s6;s4;s7;s13;s15s16;s15;s17;s18;s2s19s20;s2s3;s22;s23;s23;s24;s25;s26s27;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s20;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6378677 0.0583326 0.0561922 -9.93798 -9.92687 -9.91821 -9.91616 -9.91610 -9.91484 -9.91475 -9.90990 -9.90815 -9.90436 -9.90372 -9.89946 -9.89941 -9.89890 -9.89804 -9.89789 -9.89734 -9.89541 -9.89327 -9.89148 -9.88291 -9.88254 -9.87877 -1.03616 -0.96183 -0.92682 -0.80219 -0.79752 -0.78001 -0.74313 -0.71889 -0.71313 -0.69772 -0.69176 -0.68039 -0.67051 -0.64598 -0.63372 -0.60633 -0.59656 -0.57231 -0.56625 -0.55688 -0.55168 -0.54094 -0.52703 -0.51387 -0.49687 -0.48244 -0.46268 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1.43912 1.46969 1.48640 1.49218 1.52817 1.55195 1.59123 1.68226 1.78122 1.78460 22.28102 22.34240 22.47764 22.48290 22.53738 22.54839 22.57551 22.58362 22.58706 22.60701 22.62596 22.64111 22.66159 22.66477 22.67828 22.68191 22.71191 22.71768 22.72145 22.73469 22.74469 22.75403 22.77543 22.78499 22.82330 41.52471 41.54767 41.56526 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 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-0.00061 -0.00402 0.00166 0.00107 0.00293 0.03073 -0.10882 -0.19932 0.05488 -0.21604 0.41047 0.38048 -0.19945 0.16259 0.10121 0.21379 0.55345 -0.51147 -0.08152 -0.05496 -0.17964 0.09228 0.09848 -0.03809 -0.13287 -0.08169 0.12653 0.11480 -0.02128 0.00148 -0.04377 0.08139 0.00181 0.09867 0.01922 0.11837 -0.04316 0.15907 -0.50484 -0.34504 -0.48161 -0.54886 0.12835 0.20714 -0.11340 0.18055 -0.07036 -0.45887 -0.00886 -0.31070 -0.01565 -0.11424 -0.14809 -0.13995 -0.22140 -0.08830 0.07507 0.04715 0.61228 0.41378 -0.30259 0.16116 -0.31160 0.02348 -0.00651 0.09737 0.03483 -0.13170 0.05064 -0.00732 0.44414 -0.17968 0.36609 -0.07650 -0.99720 -0.82881 -0.46646 -2.19998 -0.83017 -0.92445 -0.12113 -0.30613 -0.63718 0.18124 -0.19217 -0.56698 -0.48943 -0.02394 -0.58972 0.08200 -0.36688 -0.33272 0.18191 -0.18992 0.04924 0.03659 -0.01140 0.04934 -0.10877 0.04377 0.08087 0.17370 -0.12642 -0.00060 -0.10602 0.04252 0.00012 -0.24521 0.41370 -0.28561 0.20342 0.03914 -0.22057 -0.06700 0.02919 -0.11842 -0.01245 -0.03655 -0.14524 -3.05059 -1.42001 -0.17706 0.64213 0.98786 -0.20395 -0.23443 0.45526 -0.51700 0.16969 0.09385 0.10343 1.07305 -0.70591 0.03653 0.40348 0.04761 -0.35210 0.31167 -0.24722 -0.38154 0.15214 0.02954 0.05135 -0.00289 0.07932 -0.11698 -0.19309 -0.25753 -0.38727 0.19875 0.47996 -0.19291 -0.67960 -0.17773 0.29642 0.68738 -0.06948 -0.13968 -0.23902 -0.05569 0.26838 -0.02940 0.15858 -0.13579 0.06383 0.06736 -0.09616 0.51095 0.09710 0.25265 0.36021 0.21631 -0.42048 -1.79034 1.56422 -0.72260 0.41807 -0.05078 -0.09393 0.26451 0.70525 -0.42010 -0.39796 -1.64784 1.50850 1.02856 -1.18781 -0.09961 1.88285 0.69321 -0.40656 -0.25350 -0.01619 0.20679 -0.18042 -0.44456 -0.08773 0.02930 -2.09925 0.74884 -0.03985 -0.00994 -0.00606 0.10766 -0.01973 -0.00280 -0.06050 0.00795 -0.04038 0.08777 -0.00735 -0.00146 -0.01689 -0.08331 0.04915 0.00938 0.00070 0.00085 -0.00183 0.06638 0.00439 0.01302 -0.00260 -0.00199 -0.00515 -0.00145 -0.00225 -0.01452 -0.00064 -0.02495 0.00293 -0.00440 -0.00024 -0.00419 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1.5399 2.9135 -2.2152 3.9707 -155.2807 -172.6995 -161.1440 -10.9965 -1.8397 -2.4398 7.7606 -9.6581 1.8974 -10.9965 -1.8397 -2.4398 467.1766 27.4006 -50.3416 47.5277 124.3639 -77.7698 17.3859 8.9414 -17.3559 -27.9668 -20712.3764 -1289.3144 -1310.2402 -500.3636 320.3386 76.7196 215.4906 -56.4976 197.3037 -4396.4898 -3776.4589 -413.7214 62.3092 30.7414 94.3366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.26569999999975 AuxInfo=1/0/N:14,28,26,27,24,25,16,20,13,18,11,8,19,10,9,23,17,12,21,15,7,6,5,22,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,13.3,16.3,17.3,19.3,20.3,24.3,27.1/rA:56OOO1CCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s7s8;s1s9s10;s6;s4;s7;s13;s15s16;s15;s17;s18;s2s19s20;s2s3;s22;s23;s23;s24;s25;s26s27;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s20;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6295930 0.0554617 0.0534777 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= 310 310 310 311 312 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 18997 LenP2D= 58241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.28D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 309 309 310 310 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1193.00368312562 -1193.19428854565 -0.190605420025 -1193.36167475391 -0.167386208260 -1192.13049520000 1.231179553903 -1193.42649538450 -1.296000184493 -1193.54812002902 -0.121624644521 -1193.55295481519 -0.004834786171 -1193.55383551133 -0.000880696147 -1193.55391699534 -0.000081484008 -1193.55393647999 -0.000019484644 -1193.55370325228 0.000233227711 -1193.55372374050 -0.000020488225 -1193.55372042170 0.000003318803 -1193.55372414479 -0.000003723095 -1193.55372429173 -0.000000146933 -1193.55372429410 -0.000000002377 -1193.55372429442 -0.000000000316 -1193.55372429451 -0.000000000096 -1193.55372429 18 1.188688258447e+03 -7.784828626607e+03 2.899693299348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 402653184 MDV= 402421675 LenX= 402421675 LenY= 402308338 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. 6.05830231e-01 1.14625275e+00 -8.71524913e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006608654 -0.028379652 0.020671846 0.004944014 0.004950787 -0.010552191 -0.006613823 -0.032331966 0.065077575 -0.009521429 0.002747494 -0.002370898 -0.002430042 -0.001501305 -0.004578819 -0.000776368 0.001795635 -0.006604097 -0.002205042 -0.004838275 -0.003068857 0.000016561 -0.000055811 0.003739026 -0.001379187 0.007566437 -0.005198152 -0.000342637 0.000015961 -0.008001661 0.000852182 -0.000532426 0.006137313 -0.006696652 0.000657581 -0.005383649 0.001826902 0.003378872 0.000412396 0.005502716 0.003970629 0.003341917 -0.006801900 -0.004994424 -0.000565137 -0.001658111 0.008833170 -0.010036007 0.002055351 0.004549625 -0.003197979 -0.000569761 -0.001398182 0.001991885 -0.004541336 -0.005059012 0.005983077 0.001065684 -0.011789856 0.011633351 0.004739407 0.007489999 -0.008012376 0.015337417 0.027121280 -0.052838040 -0.005266908 -0.004077279 0.008223112 -0.000048828 -0.004135525 0.008757060 -0.007290369 0.004106230 -0.009804928 0.007409250 -0.002588668 0.006960162 -0.000028527 0.003702036 -0.008829250 0.011618714 0.002049097 -0.003512667 0.001187475 -0.001443499 0.004492848 -0.000637450 0.003962894 0.002739355 0.001941902 0.005315581 0.002120931 0.005763794 0.003407065 0.001610444 -0.002228411 0.000656615 0.000308433 0.000197880 0.002828523 -0.004480459 -0.000920173 -0.002255889 0.002671358 -0.000208109 0.000469215 -0.003178926 -0.001152859 -0.000682610 0.001877118 0.000028236 -0.000381628 0.000177893 0.000744709 -0.000801973 -0.000474476 0.003137863 0.004150429 -0.000792204 0.004155305 -0.002878112 -0.004252716 -0.001009502 -0.000590988 -0.000797379 -0.000371806 0.003961356 0.001645685 -0.003631109 0.000758273 -0.006486823 -0.003388047 0.002311457 0.006737710 0.000920362 -0.001519648 -0.000252832 -0.001499497 0.000444250 0.000689553 -0.000695358 -0.001157259 -0.000966132 -0.002465165 -0.002388924 0.001952131 0.002751637 0.002650742 -0.003061871 -0.001436560 0.001308464 -0.001631772 -0.001674601 -0.000420212 0.000678009 0.000426194 -0.000429725 0.000967057 0.003246208 -0.000776728 0.002275925 0.000715622 0.001595634 -0.003761690 0.003512832 0.000654246 -0.001181183 0.065077575 0.008838271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1193.57264562096 -1193.57267295146 -0.000027330508 -1193.57267258474 0.000000366728 -1193.57267322082 -0.000000636085 -1193.57267322951 -0.000000008687 -1193.57267323099 -0.000000001480 -1193.57267323129 -0.000000000298 -1193.57267323136 -0.000000000074 -1193.57267323128 0.000000000080 -1193.57267323 9 1.187450990783e+03 -7.698203836424e+03 2.857135894683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 402653184 MDV= 402421675 LenX= 402421675 LenY= 402308338 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 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5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13238 0.85943 0.94884 0.91015 1.18505 1.16549 1.07961 0.41471 0.43295 0.30754 1.13230 0.85937 0.94277 0.89761 0.99907 1.23264 1.21321 0.19578 0.44079 0.39930 1.13252 0.85916 0.97464 0.86106 1.30657 1.02930 1.04334 0.43081 0.33000 0.27433 1.17439 0.81397 0.72257 0.50482 0.85352 0.85666 0.85066 -0.05209 -0.04715 -0.06943 1.17436 0.81394 0.71669 0.64965 0.86449 0.86171 0.87935 0.03353 0.05949 0.09420 1.17432 0.81402 0.71600 0.63313 0.86283 0.87595 0.87871 0.00372 0.03151 0.06973 1.17429 0.81391 0.71485 0.67902 0.86101 0.90117 0.86614 0.02641 0.16997 0.02057 1.17431 0.81409 0.72098 0.67241 0.86613 0.90004 0.88625 0.09733 0.18672 0.16513 1.17431 0.81408 0.72190 0.67184 0.87600 0.87251 0.91141 0.12312 0.15448 0.26818 1.17430 0.81410 0.72258 0.64384 0.86065 0.88371 0.91648 0.12463 0.15828 0.29084 1.17430 0.81411 0.72093 0.65221 0.86818 0.90586 0.88105 0.10004 0.21836 0.17768 1.17450 0.81406 0.74265 0.54531 0.92279 0.78148 0.81741 0.16753 0.03920 0.07659 1.17427 0.81415 0.71887 0.65522 0.86594 0.88427 0.91294 0.09145 0.13761 0.24441 1.17425 0.81423 0.72394 0.71582 0.92124 0.86881 0.91714 0.24852 0.15238 0.24740 1.17437 0.81376 0.74866 0.46856 0.90443 0.82087 0.86274 -0.11687 0.08758 -0.07830 1.17425 0.81413 0.72013 0.67154 0.87949 0.90792 0.89136 0.13424 0.21570 0.17425 1.17439 0.81380 0.75205 0.43497 0.91584 0.81145 0.85461 -0.17643 0.10161 -0.02292 1.17436 0.81395 0.74877 0.57354 0.92227 0.82759 0.86918 0.06996 0.21910 0.18589 1.17431 0.81393 0.74363 0.59983 0.92842 0.83855 0.87360 0.16012 0.24967 0.23908 1.17433 0.81403 0.74792 0.56925 0.92881 0.82993 0.87379 0.02993 0.20846 0.18569 1.17445 0.81397 0.77175 0.33014 0.72197 0.88462 0.92308 -0.08269 0.07835 0.00342 1.17462 0.81384 0.80443 0.24531 0.87436 0.77060 0.80019 0.08991 0.14427 0.12247 1.17435 0.81390 0.75390 0.47346 0.88753 0.83672 0.88622 -0.07226 0.10139 -0.07014 1.17441 0.81402 0.75587 0.55828 0.91546 0.80132 0.88648 0.02433 0.20804 0.19302 1.17441 0.81399 0.75576 0.56373 0.94670 0.79092 0.86469 0.09886 0.18239 0.13934 1.17441 0.81415 0.75567 0.52527 0.93223 0.80447 0.87008 0.08229 0.17204 0.09181 1.17441 0.81414 0.75575 0.51937 0.91151 0.81142 0.88292 -0.04618 0.21691 0.17665 1.17445 0.81415 0.75989 0.52612 0.93963 0.79185 0.86057 0.12796 0.16319 0.06519 0.51726 0.29251 0.51621 0.28823 0.51639 0.26488 0.51823 0.30065 0.51416 0.27422 0.51382 0.26124 0.51090 0.25997 0.51543 0.25830 0.51326 0.25761 0.51509 0.26017 0.51561 0.26251 0.52193 0.24230 0.51656 0.26623 0.51458 0.28067 0.51493 0.26708 0.51123 0.27842 0.51115 0.26998 0.51361 0.26057 0.51107 0.26384 0.49225 0.19161 0.51667 0.24709 0.51305 0.23037 0.50666 0.19012 0.51043 0.22000 0.51241 0.22147 0.51524 0.25077 0.51534 0.25328 0.51531 0.25152 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.436143 -0.312844 -0.241738 0.392071 -0.147418 -0.059924 -0.227356 -0.483400 -0.587825 -0.589403 -0.512730 -0.081525 -0.499134 -0.783725 0.314209 -0.583013 0.340639 -0.404617 -0.621135 -0.362143 0.380941 0.160001 0.214934 -0.331209 -0.330791 -0.222424 -0.216902 -0.223010 0.190226 0.195560 0.218732 0.181118 0.211619 0.224946 0.229130 0.226271 0.229130 0.224737 0.221885 0.235768 0.217208 0.204742 0.217990 0.210352 0.218875 0.225816 0.225085 0.316144 0.236242 0.256578 0.303220 0.269571 0.266130 0.233989 0.231380 0.233172 0.00000 5.78032007e-01 1.15533458e+00 -7.68300740e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4692 2.9366 -1.9528 3.8204 -160.4808 -172.4804 -160.4931 -8.7555 -4.4692 -4.6098 4.0039 -7.9956 3.9917 -8.7555 -4.4692 -4.6098 553.3171 26.5864 -43.6865 45.1229 145.2267 -66.7449 -0.4912 6.5829 -14.0836 -21.6309 -22414.2977 -1312.7202 -1316.0685 -706.3359 244.8447 69.3234 208.8016 -35.0947 197.1041 -4566.4649 -3972.0905 -406.5213 -53.0537 -13.6192 114.3495 0 -1193.5726732 3.474E-9 9.832E-6 2.9768206,-5.944539,2.9677184,-6.5094684,-3.3227063,-3.4272441 C01 [X(C25H28O3)] 0.578032 1.1553346 -0.7683007 @ 0.000007073 -0.000012428 -0.000000667 0.000017833 -0.000016154 0.000016098 0.000014954 0.000012061 -0.000025986 0.000002269 -0.000002858 0.000000318 0.000032608 0.000003322 0.000009768 -0.000024447 -0.000003582 -0.000005684 -0.000016987 -0.000006682 0.000014021 -0.000004751 -0.000006816 -0.000000320 -0.000011027 -0.000022417 -0.000021993 -0.000012036 0.000002934 -0.000001270 0.000003474 -0.000004464 -0.000017011 0.000007909 0.000023945 -0.000008981 0.000005082 0.000020367 0.000004473 0.000001498 -0.000002341 0.000006473 0.000016792 -0.000005163 0.000006252 -0.000001198 0.000004170 0.000018209 0.000008852 0.000010560 -0.000009353 -0.000019344 -0.000005008 -0.000000905 -0.000005660 0.000008439 -0.000001134 0.000012958 0.000004121 -0.000006386 -0.000007696 0.000001588 0.000000770 -0.000052415 -0.000020481 0.000014145 0.000025450 0.000005093 -0.000009416 -0.000014773 -0.000007206 -0.000005747 -0.000004049 0.000002418 0.000004812 0.000005696 -0.000004247 -0.000001055 0.000001216 0.000003323 -0.000001054 0.000002879 -0.000000613 -0.000001278 -0.000002837 0.000012277 0.000002622 0.000000278 0.000010194 -0.000003738 0.000002787 0.000003767 -0.000012761 0.000003869 -0.000002464 0.000005343 0.000006871 -0.000004262 0.000004727 0.000006756 0.000004690 0.000007180 -0.000008858 -0.000003971 0.000009349 0.000003070 0.000008695 -0.000006728 -0.000004936 -0.000005026 -0.000006807 0.000002038 0.000000838 0.000001223 -0.000001714 -0.000006822 0.000004529 -0.000002023 0.000003561 0.000001744 -0.000003311 0.000004512 0.000008657 -0.000003234 0.000004352 0.000004900 0.000010728 0.000000361 0.000009230 0.000001198 0.000005180 0.000005713 -0.000001791 -0.000007329 0.000012454 0.000002495 0.000001576 -0.000002086 -0.000003090 0.000004445 -0.000002901 -0.000010657 0.000004805 -0.000006540 0.000001859 -0.000007637 -0.000005458 0.000001036 0.000005017 0.000002238 0.000000838 -0.000011673 -0.000006458 0.000002869 -0.000007687 -0.000003650 0.000001411 0.000002279 0.000000708 0.000000958 -0.000007632 -0.000003643 -0.000000323 0.000005712 0.000002320 0.000001550 0.000000361 0.000000733 348.26569999999975 AuxInfo=1/0/N:14,28,26,27,24,25,16,20,13,18,11,8,19,10,9,23,17,12,21,15,7,6,5,22,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,13.3,16.3,17.3,19.3,20.3,24.3,27.1/rA:56OOO1CCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s7s8;s1s9s10;s6;s4;s7;s13;s15s16;s15;s17;s18;s2s19s20;s2s3;s22;s23;s23;s24;s25;s26s27;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s20;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000266196 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C25H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 348.26569999999975 0 1 AuxInfo=1/0/N:14,28,26,27,24,25,16,20,13,18,11,8,19,10,9,23,17,12,21,15,7,6,5,22,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,13.3,16.3,17.3,19.3,20.3,24.3,27.1/rA:56OOO1CCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s7s8;s1s9s10;s6;s4;s7;s13;s15s16;s15;s17;s18;s2s19s20;s2s3;s22;s23;s23;s24;s25;s26s27;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s20;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10254.inp" -scrdir="/scratch/" chk=000266196-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266196 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000394 0.000075 0.070900 0.023167 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.305466e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2460.0442857241 336 784 336 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C25H28O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.26569999999975 AuxInfo=1/0/N:14,28,26,27,24,25,16,20,13,18,11,8,19,10,9,23,17,12,21,15,7,6,5,22,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,13.3,16.3,17.3,19.3,20.3,24.3,27.1/rA:56OOO1CCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s7s8;s1s9s10;s6;s4;s7;s13;s15s16;s15;s17;s18;s2s19s20;s2s3;s22;s23;s23;s24;s25;s26s27;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s20;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6295930 0.0554617 0.0534777 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= 25200 NPrTT= 127932 LenC2= 18997 LenP2D= 58241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.28D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 309 310 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1193.03712841784 -1193.21323136873 -0.176102950897 -1193.30638932645 -0.093157957718 -1192.39935142568 0.907037900772 -1193.48896005767 -1.089608631994 -1193.53951699514 -0.050556937465 -1193.57104652958 -0.031529534442 -1193.57201559398 -0.000969064401 -1193.57214178984 -0.000126195864 -1193.57217493442 -0.000033144577 -1193.57254708007 -0.000372145649 -1193.57256448573 -0.000017405655 -1193.57256292165 0.000001564078 -1193.57256481787 -0.000001896223 -1193.57256487652 -0.000000058645 -1193.57256487897 -0.000000002452 -1193.57256487937 -0.000000000400 -1193.57256487942 -0.000000000052 -1193.57256487942 0.000000000004 -1193.57256488 19 1.187451500095e+03 -7.698204557629e+03 2.857136206930e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 402653184 MDV= 402421115 LenX= 402421115 LenY= 402307778 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652284 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 6.76D+02 1.34D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 1.75D+02 2.10D+00. 168 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 5.39D-01 8.45D-02. 168 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 2.16D-04 1.10D-03. 97 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 4.62D-08 1.56D-05. 6 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 5.32D-12 2.05D-07. 2 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 2.55D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 777 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 438.330 2.089 256.805 2.465 -10.693 166.757 628.170 4.466 552.310 10.900 -34.020 280.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12821.200S Sun Mar 4 08:56:16 2018 -18.81878 -18.76402 -18.74933 -10.03742 -9.97048 -9.94329 -9.93234 -9.92277 -9.92061 -9.91932 -9.91912 -9.91878 -9.91629 -9.91097 -9.91035 -9.90763 -9.90498 -9.90467 -9.90345 -9.90281 -9.90198 -9.89996 -9.89666 -9.89495 -9.89477 -9.88987 -9.88779 -9.88349 -1.01561 -0.94341 -0.91604 -0.79587 -0.79072 -0.77587 -0.74025 -0.71493 -0.70855 -0.69311 -0.68817 -0.67886 -0.66776 -0.64391 -0.63177 -0.60410 -0.59391 -0.57049 -0.56423 -0.55547 -0.55035 -0.53794 -0.52597 -0.51178 -0.49475 -0.48097 -0.46080 -0.44646 -0.44367 -0.43917 -0.42854 -0.42188 -0.41776 -0.41170 -0.41036 -0.40482 -0.39730 -0.39324 -0.38890 -0.38608 -0.38548 -0.38107 -0.37182 -0.36663 -0.36164 -0.35366 -0.34626 -0.34489 -0.33591 -0.33279 -0.32871 -0.32687 -0.32249 -0.31809 -0.31666 -0.31444 -0.30987 -0.30679 -0.30136 -0.29501 -0.28468 -0.28025 -0.27912 -0.26511 -0.25844 -0.25347 -0.25028 -0.24149 -0.23899 -0.23070 -0.22046 -0.20735 -0.20395 -0.09277 -0.04906 -0.04021 -0.03017 0.00227 0.03468 0.05907 0.06441 0.06728 0.08199 0.08589 0.08803 0.09199 0.09681 0.10194 0.10523 0.11121 0.11585 0.12240 0.12397 0.12753 0.13049 0.13317 0.13586 0.14004 0.14182 0.14228 0.14492 0.14676 0.14824 0.15847 0.16339 0.16380 0.16689 0.17181 0.17734 0.17933 0.18787 0.19137 0.19349 0.19705 0.19879 0.20163 0.20248 0.20556 0.20906 0.21880 0.22851 0.23003 0.23509 0.23759 0.24523 0.24928 0.24936 0.25388 0.25429 0.26168 0.26847 0.27420 0.27621 0.27963 0.28564 0.28939 0.29734 0.30151 0.30616 0.31168 0.31941 0.32236 0.32308 0.32572 0.33389 0.33590 0.33653 0.34139 0.34488 0.34645 0.35825 0.35997 0.36229 0.36589 0.36976 0.37215 0.37557 0.37645 0.38087 0.38776 0.38888 0.39591 0.39914 0.40282 0.40623 0.41050 0.41291 0.41706 0.42046 0.42439 0.42817 0.43218 0.43395 0.43741 0.45002 0.45349 0.46141 0.46473 0.47097 0.47257 0.48239 0.48881 0.49310 0.49915 0.50003 0.50691 0.52029 0.52710 0.53208 0.54443 0.55420 0.56083 0.56636 0.58280 0.58777 0.60010 0.60589 0.60972 0.61716 0.62861 0.63261 0.63861 0.64700 0.65580 0.66522 0.67466 0.68767 0.70125 0.71946 0.72441 0.73676 0.73800 0.75690 0.76509 0.78076 0.80023 0.81248 0.82399 0.83573 0.85750 0.86716 0.87816 0.88618 0.88900 0.89407 0.90147 0.92362 0.93153 0.93929 0.94949 0.95585 0.96518 0.98108 0.98545 0.99252 1.00119 1.01233 1.01891 1.02877 1.03809 1.04404 1.05483 1.06033 1.06777 1.07388 1.08300 1.09152 1.11102 1.11835 1.12529 1.13780 1.15289 1.16314 1.17150 1.17757 1.18655 1.19997 1.20917 1.21670 1.22920 1.24133 1.25252 1.26477 1.27900 1.28902 1.30511 1.33380 1.35090 1.37530 1.39210 1.43204 1.46721 1.47918 1.48085 1.50345 1.55500 1.56549 1.69263 1.74339 1.76098 22.27351 22.33758 22.47219 22.47921 22.53902 22.54385 22.56532 22.57825 22.58154 22.60334 22.62275 22.64044 22.65421 22.65614 22.66872 22.67267 22.70019 22.71056 22.71497 22.72207 22.73569 22.74190 22.76252 22.76732 22.80470 41.51976 41.52552 41.55229 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.436194 -0.312911 -0.241842 0.391756 -0.146160 -0.061336 -0.226628 -0.483708 -0.587877 -0.589536 -0.512701 -0.081516 -0.498665 -0.783667 0.314055 -0.583091 0.340917 -0.404750 -0.621152 -0.362339 0.380964 0.160278 0.214895 -0.331147 -0.330794 -0.222411 -0.216856 -0.223033 0.190091 0.195718 0.218694 0.181134 0.211654 0.224986 0.229172 0.226224 0.229105 0.224728 0.221831 0.235772 0.217126 0.204713 0.217995 0.210358 0.218873 0.225815 0.225075 0.316140 0.236238 0.256606 0.303271 0.269525 0.266109 0.233972 0.231345 0.233180 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C C C C C C C C C C C C C C C -0.120054 -0.312911 -0.241842 0.391756 0.043930 0.134381 -0.007933 -0.090920 -0.133718 -0.134207 -0.066142 0.154256 -0.076826 -0.136443 0.314055 -0.132202 0.340917 -0.168512 -0.364545 -0.059068 0.380964 0.160278 0.214895 -0.061622 -0.064685 0.011561 0.014490 0.010147 0.00000 5.65128923e-01 1.35095604e+00 3.37689585e-01 4.38330392e+02 2.08890878e+00 2.56805011e+02 2.46478481e+00 -1.06929753e+01 1.66756828e+02 -15.0016 -3.2222 -0.0009 0.0008 0.0015 4.1378 9.3373 20.1240 41.4804 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0890 19.7994 41.3681 47.1662 55.9193 71.9093 75.9886 95.2062 128.3973 150.0918 168.8349 178.2469 189.8324 209.6681 213.8264 232.1267 250.9434 266.8890 284.2991 287.8918 303.4256 324.2979 339.4301 370.8248 381.7189 395.3676 403.8194 407.8407 429.6751 442.1940 451.7703 457.1973 465.6776 500.8238 516.5253 555.1316 566.3715 598.1213 601.2642 614.0176 636.2104 650.6372 671.1815 677.1446 699.7253 703.9994 718.9593 727.3800 772.2812 784.0852 793.6590 801.3134 816.8072 840.1197 848.9351 859.9761 863.5589 883.4111 899.8186 906.6057 928.7934 933.7617 952.3920 954.6059 965.7394 975.5584 983.2000 987.0639 990.3458 996.0646 1008.7486 1011.4599 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