Gaussian 09 GINC-KIMIK2023 CBGUSER 000193365 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 332.22169999999977 0 1 AuxInfo=1/0/N:21,17,19,15,25,11,22,13,24,12,23,20,26,8,7,16,18,10,14,6,9,4,5,2,3,1/CRV:5.3,7.3,9.3,12.3,13.3,16.3,23.1,24.1/rA:54OO1OOO1CCCCCCCCCCC3CCCC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s7;s6;s9s11;s10;s8;s2s10s12;s6;s3s9;s15;s14s19;s14;s14;s4s18;s20;s22;s5s24s25;s7;s8;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s19;s19;s1;s21;s21;s21;s22;s23;s23;s24;s3;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16962.inp" -scrdir="/scratch/" chk=000193365.chk nprocshared=4 mem=7GB #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 000193365 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 16 16 16 16 16 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 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 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 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 (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 1 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 17 18 18 19 19 19 20 21 21 21 22 22 23 23 24 24 25 25 9 44 16 18 52 23 54 26 7 9 12 17 8 11 27 10 15 28 13 18 14 16 29 13 30 31 16 32 33 34 35 20 21 22 19 36 37 38 39 40 23 41 20 42 43 24 45 46 47 25 48 49 50 26 51 26 53 1.4374 0.9895 1.2107 1.4437 0.984 1.4291 0.9802 1.2143 1.5619 1.5721 1.5337 1.534 1.5338 1.5379 1.1244 1.5581 1.5364 1.1185 1.5495 1.548 1.5611 1.531 1.124 1.545 1.102 1.1025 1.5206 1.1114 1.1081 1.1023 1.1084 1.5306 1.5389 1.5208 1.5326 1.107 1.1082 1.0967 1.0946 1.0992 1.541 1.1118 1.5032 1.1107 1.1098 1.3407 1.094 1.1014 1.0971 1.3341 1.0975 1.1076 1.1071 1.4809 1.091 1.4864 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 18 23 7 7 7 9 9 12 6 6 6 8 8 11 7 7 7 10 10 15 1 1 1 6 6 13 8 8 8 14 14 16 7 7 7 13 13 30 6 6 6 16 16 32 9 9 9 11 11 34 10 10 10 20 20 21 8 8 8 19 19 36 2 2 10 6 6 6 38 38 39 3 3 3 9 9 23 15 15 15 20 20 42 14 14 19 14 14 14 45 45 46 14 14 25 4 4 4 18 18 49 20 20 26 22 22 26 5 5 24 1 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 44 52 54 9 12 17 12 17 17 8 11 27 11 27 27 10 15 28 15 28 28 6 13 18 13 18 18 14 16 29 16 29 29 13 30 31 30 31 31 16 32 33 32 33 33 11 34 35 34 35 35 20 21 22 21 22 22 19 36 37 36 37 37 10 12 12 38 39 40 39 40 40 9 23 41 23 41 41 20 42 43 42 43 43 19 24 24 45 46 47 46 47 47 25 48 48 18 49 50 49 50 50 26 51 51 26 53 53 24 25 25 110.0578 110.5982 110.5165 100.4755 107.4736 113.0271 115.4773 110.4634 109.6942 111.181 103.583 107.5202 119.1762 108.1019 106.672 108.257 111.2987 109.7659 110.3613 108.6027 108.5168 108.8276 105.166 107.9441 104.8336 115.4095 114.1057 111.371 110.5191 107.9168 113.9536 106.5351 106.1538 103.9082 111.8239 111.9068 111.3733 111.4024 106.5412 109.1265 110.3877 111.8036 110.1238 110.0196 105.3336 107.3584 111.7404 108.8426 111.7197 110.6583 106.5214 108.0499 112.2732 108.9922 108.8002 111.9417 106.8339 110.9228 109.9861 110.5009 109.7677 109.794 105.7408 123.7293 119.9761 116.2828 111.9324 112.4214 111.5072 107.9718 106.4344 106.2114 107.8308 103.3453 109.675 113.2912 112.0412 110.2332 110.5086 110.6126 109.7009 109.5411 111.2465 105.1109 116.0417 122.7862 121.1721 112.2107 110.7646 111.1423 107.5783 107.7818 107.1428 124.1575 114.4074 121.398 109.351 103.5894 110.8146 112.8375 110.618 109.4376 123.088 122.652 114.2584 122.1253 122.8513 115.0217 122.3132 122.1906 115.4945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 44 44 44 52 52 52 54 54 54 9 9 9 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 7 9 9 9 17 17 17 7 7 7 9 9 9 12 12 12 6 6 6 11 11 11 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 15 15 15 28 28 28 7 7 7 10 10 10 28 28 28 1 1 1 6 6 6 18 18 18 1 1 1 6 6 6 13 13 13 8 8 8 16 16 16 29 29 29 8 8 14 14 29 29 7 7 7 30 30 30 31 31 31 6 6 32 32 33 33 10 10 21 21 22 22 10 10 10 20 20 20 22 22 22 10 10 20 20 21 21 8 8 8 36 36 36 37 37 37 3 3 3 9 9 9 41 41 41 15 15 42 42 43 43 14 14 19 19 14 14 48 48 20 20 51 51 22 22 53 53 1 1 1 3 3 3 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 9 9 9 18 18 18 23 23 23 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 6 13 18 9 23 41 18 49 50 8 11 27 8 11 27 8 11 27 1 13 18 1 13 18 1 13 18 16 32 33 16 32 33 16 32 33 38 39 40 38 39 40 38 39 40 10 15 28 10 15 28 10 15 28 13 30 31 13 30 31 13 30 31 14 16 29 14 16 29 14 16 29 19 36 37 19 36 37 19 36 37 11 34 35 11 34 35 11 34 35 3 23 41 3 23 41 3 23 41 20 21 22 20 21 22 20 21 22 2 12 2 12 2 12 9 34 35 9 34 35 9 34 35 2 10 2 10 2 10 19 24 19 24 19 24 45 46 47 45 46 47 45 46 47 25 48 25 48 25 48 20 42 43 20 42 43 20 42 43 4 49 50 4 49 50 4 49 50 14 24 14 24 14 24 26 51 26 51 26 53 26 53 5 25 5 25 5 24 5 24 89.0862 -159.0335 -36.8539 68.3164 -171.4725 -53.9369 -77.1979 162.2648 44.9962 173.8291 44.6694 -68.0226 -65.0523 165.788 53.096 56.1251 -73.0346 174.2734 77.4111 -34.6897 -161.0997 -37.8251 -149.9259 83.6641 -163.0124 84.8868 -41.5232 57.8826 -63.2738 179.8203 169.0527 47.8963 -69.0095 -65.3641 173.4794 56.5736 64.3287 -173.9383 -54.7812 -47.354 74.379 -166.4639 -175.7593 -54.0263 65.1309 61.6485 -176.895 -56.7427 -178.032 -56.5755 63.5768 -56.1479 65.3086 -174.5391 -37.4621 -157.7006 82.8543 -161.5613 78.2002 -41.2449 75.8446 -44.3939 -163.839 179.8414 -52.427 63.2445 57.8085 -174.4599 -58.7884 -61.0299 66.7017 -177.6269 -177.5374 60.8392 -55.5314 -57.3159 -178.9393 64.6901 61.5749 -60.0486 -176.4192 -102.0705 135.1054 17.7463 12.6178 -110.2063 132.4346 139.8312 17.0071 -100.3519 55.9642 -57.7671 176.7471 -66.0 -179.7312 54.7829 172.4621 58.7309 -66.7549 -53.9143 66.0695 -175.7706 -179.768 -59.7843 58.3757 63.5228 -176.4934 -58.3335 -130.0635 51.1856 -3.7622 177.4869 113.1681 -65.5828 15.1615 137.9983 -103.4905 135.704 -101.4591 17.0521 -105.4952 17.3417 135.8529 127.0094 -54.1898 -111.6736 67.1272 4.0005 -177.1987 53.9546 -126.0554 -68.1894 111.8006 173.9741 -6.036 -57.6803 62.5641 -178.4492 61.8664 -177.8892 -58.9025 -177.1096 -56.8653 62.1215 125.2553 -56.9375 5.7884 -176.4045 -113.216 64.5911 54.7785 -66.7038 177.7961 176.5299 55.0476 -60.4526 -67.6391 170.8786 55.3784 122.3631 -122.9215 0.0513 -121.2297 -6.5143 116.4585 5.2194 119.9348 -117.0924 -54.9711 125.0387 67.1428 -112.8473 -177.0851 2.9247 1.4942 -178.9985 -178.5163 0.991 -0.9216 178.5779 -178.5821 0.9174 -176.685 3.7807 3.77 -175.7643 176.385 -4.0801 -3.151 176.3839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 19458 LenP2D= 61137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.14D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00243 0.00255 0.00315 0.00470 0.00483 0.00545 0.00676 0.00788 0.00825 0.00926 0.01091 0.01189 0.01359 0.01487 0.01504 0.01586 0.01667 0.01818 0.02057 0.02111 0.02154 0.02353 0.02642 0.03200 0.03454 0.03640 0.03982 0.04115 0.04157 0.04259 0.04380 0.04533 0.04639 0.04738 0.04866 0.04926 0.05022 0.05068 0.05098 0.05270 0.05302 0.05382 0.05440 0.05460 0.05630 0.05647 0.05699 0.05767 0.05849 0.05901 0.06081 0.06168 0.06790 0.06855 0.06901 0.07000 0.07368 0.07624 0.07883 0.08178 0.08213 0.08650 0.08934 0.09050 0.09469 0.10157 0.11315 0.11489 0.11935 0.12473 0.13260 0.13911 0.14192 0.14741 0.15379 0.15938 0.15949 0.15993 0.16000 0.16002 0.16010 0.16016 0.16036 0.16088 0.16232 0.16337 0.16530 0.17300 0.17588 0.18492 0.18955 0.19442 0.19771 0.21468 0.21901 0.22691 0.22946 0.23452 0.24361 0.25003 0.25238 0.26298 0.26873 0.27084 0.27313 0.27458 0.27912 0.28121 0.28301 0.28612 0.28747 0.29029 0.29217 0.29583 0.30431 0.30639 0.31094 0.31141 0.31259 0.31824 0.32167 0.32473 0.32505 0.32616 0.32713 0.32770 0.32798 0.32835 0.32920 0.32924 0.33020 0.33404 0.33437 0.33454 0.33626 0.33691 0.33870 0.33951 0.34042 0.34145 0.34343 0.34499 0.34697 0.34710 0.36621 0.39271 0.40490 0.42951 0.49552 0.50804 0.52061 0.53922 0.57737 0.83357 0.98895 RFO step: Lambda=-1.35844299D-07. 1 2 3 0.00102076 0.00000107 0.00000000 0.00000092 0.00000014 0.00000014 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 2.79642 1.88629 2.38397 2.83138 1.86844 2.76369 1.87713 2.41236 2.95415 2.99640 2.93558 2.93267 2.91339 2.92460 2.10036 2.98047 2.92103 2.09682 2.95022 2.92652 2.99879 2.91587 2.10631 2.95618 2.08443 2.09194 2.89457 2.09364 2.08932 2.08886 2.08352 2.89833 2.96834 2.87554 2.93061 2.09068 2.09593 2.08643 2.09013 2.08619 2.90846 2.08923 2.86363 2.09603 2.08730 2.58666 2.08615 2.08153 2.08590 2.57629 2.07132 2.08075 2.09593 2.79489 2.07388 2.79922 2.07178 1.84300 1.92359 1.85569 1.73713 1.87953 1.97027 2.02654 1.93411 1.91145 1.98684 1.81197 1.84142 2.06986 1.87501 1.86317 1.90232 1.94737 1.90956 1.92260 1.89799 1.88333 1.90846 1.86526 1.86787 1.79791 2.03235 1.98527 1.97493 1.92458 1.83692 2.01915 1.85837 1.83326 1.81442 1.95742 1.93527 1.94945 1.93752 1.87111 1.90722 1.89318 1.97870 1.91640 1.86437 1.90354 1.86945 1.93639 1.88668 1.93646 1.95681 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0.00050 0.00048 -0.00009 0.00005 -0.00010 -0.00012 0.00002 -0.00013 -0.00011 0.00003 -0.00012 -0.00013 -0.00014 -0.00009 -0.00018 -0.00019 -0.00014 -0.00019 -0.00020 -0.00015 -0.00006 0.00000 0.00008 -0.00001 0.00005 0.00013 0.00004 0.00010 0.00018 0.00036 0.00071 0.00038 0.00043 0.00078 0.00045 0.00051 0.00085 0.00053 0.00046 0.00047 0.00028 0.00030 0.00031 0.00012 0.00039 0.00039 0.00021 -0.00035 -0.00027 -0.00016 -0.00008 -0.00019 -0.00011 -0.00019 -0.00041 -0.00048 -0.00042 -0.00064 -0.00070 -0.00037 -0.00059 -0.00065 0.00034 0.00027 0.00036 0.00029 0.00021 0.00013 -0.00063 -0.00069 -0.00071 -0.00076 -0.00036 -0.00041 -0.00017 -0.00015 -0.00018 0.00005 0.00007 0.00004 -0.00017 -0.00015 -0.00018 0.00081 0.00074 0.00045 0.00038 0.00074 0.00068 0.00011 0.00011 0.00013 0.00011 0.00011 0.00013 0.00009 0.00009 0.00011 0.00136 0.00184 0.00139 0.00126 0.00173 0.00129 0.00131 0.00179 0.00134 0.00038 0.00044 0.00043 0.00049 0.00031 0.00037 0.00020 0.00006 0.00013 -0.00001 -0.00025 -0.00014 -0.00018 -0.00007 0.00021 0.00005 0.00034 0.00018 -0.00019 -0.00002 -0.00029 -0.00012 -0.00002 -0.00009 -0.00002 -0.00005 0.00006 0.00001 0.00007 -0.00010 0.00003 0.00009 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00005 -0.00002 0.00000 -0.00012 -0.00032 -0.00008 -0.00001 0.00002 0.00010 0.00001 -0.00005 0.00012 0.00001 0.00002 0.00003 -0.00002 0.00007 0.00013 0.00005 -0.00006 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00010 0.00005 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00007 0.00006 0.00001 0.00006 0.00001 0.00028 -0.00029 0.00021 0.00002 -0.00007 0.00001 -0.00001 0.00007 -0.00002 0.00002 0.00020 0.00001 -0.00004 -0.00005 -0.00015 -0.00006 0.00008 0.00002 -0.00003 0.00000 0.00000 -0.00009 0.00032 0.00000 0.00006 0.00021 -0.00048 0.00009 0.00003 -0.00012 0.00003 0.00002 -0.00008 -0.00007 -0.00016 0.00018 -0.00007 0.00011 0.00003 0.00001 0.00006 0.00009 -0.00013 0.00004 -0.00009 0.00010 -0.00031 0.00025 0.00005 -0.00005 -0.00005 0.00024 -0.00001 0.00014 -0.00013 -0.00004 -0.00021 -0.00002 -0.00001 0.00003 0.00002 0.00003 -0.00005 0.00003 -0.00011 0.00009 0.00001 0.00005 -0.00005 0.00003 0.00000 -0.00005 0.00013 -0.00041 0.00012 0.00017 -0.00037 0.00036 0.00008 0.00004 0.00004 -0.00006 -0.00006 -0.00005 0.00007 0.00001 -0.00008 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00010 0.00040 -0.00003 -0.00006 -0.00009 -0.00031 0.00004 -0.00003 0.00000 0.00005 -0.00003 -0.00002 0.00003 0.00004 -0.00007 -0.00045 -0.00026 -0.00065 -0.00252 -0.00249 -0.00223 0.00133 0.00112 0.00127 -0.00018 -0.00030 -0.00022 -0.00021 -0.00033 -0.00025 -0.00028 -0.00040 -0.00031 0.00061 0.00025 0.00068 0.00069 0.00033 0.00076 0.00066 0.00030 0.00073 -0.00003 0.00008 0.00009 -0.00006 0.00005 0.00006 0.00001 0.00012 0.00013 -0.00085 -0.00076 -0.00082 -0.00092 -0.00083 -0.00089 -0.00095 -0.00086 -0.00092 0.00017 0.00014 0.00020 0.00044 0.00041 0.00047 0.00017 0.00015 0.00020 0.00028 0.00049 0.00045 0.00010 0.00032 0.00028 0.00031 0.00053 0.00049 -0.00009 0.00006 -0.00008 -0.00012 0.00003 -0.00012 -0.00010 0.00005 -0.00010 -0.00016 -0.00016 -0.00012 -0.00021 -0.00021 -0.00016 -0.00022 -0.00023 -0.00018 -0.00009 -0.00003 0.00005 -0.00004 0.00002 0.00010 -0.00003 0.00003 0.00011 0.00078 0.00111 0.00078 0.00076 0.00109 0.00076 0.00090 0.00123 0.00090 0.00048 0.00047 0.00029 0.00031 0.00030 0.00013 0.00039 0.00038 0.00021 -0.00040 -0.00021 -0.00022 -0.00002 -0.00024 -0.00005 -0.00016 -0.00044 -0.00051 -0.00044 -0.00072 -0.00078 -0.00038 -0.00066 -0.00073 0.00036 0.00018 0.00037 0.00018 0.00022 0.00003 -0.00063 -0.00070 -0.00070 -0.00076 -0.00032 -0.00039 -0.00021 -0.00019 -0.00022 0.00000 0.00002 -0.00002 -0.00025 -0.00023 -0.00026 0.00080 0.00072 0.00043 0.00035 0.00075 0.00067 0.00015 0.00015 0.00016 0.00014 0.00014 0.00015 0.00011 0.00011 0.00012 0.00103 0.00154 0.00107 0.00101 0.00152 0.00105 0.00094 0.00145 0.00097 0.00035 0.00042 0.00041 0.00048 0.00029 0.00036 0.00016 0.00003 0.00008 -0.00004 -0.00023 -0.00016 -0.00014 -0.00007 0.00008 0.00008 0.00021 0.00020 -0.00005 -0.00005 -0.00012 -0.00012 2.79640 1.88620 2.38395 2.83133 1.86850 2.76370 1.87720 2.41226 2.95419 2.99649 2.93557 2.93270 2.91337 2.92460 2.10034 2.98052 2.92100 2.09682 2.95011 2.92621 2.99871 2.91586 2.10633 2.95627 2.08445 2.09190 2.89469 2.09365 2.08934 2.08889 2.08350 2.89840 2.96847 2.87559 2.93054 2.09068 2.09594 2.08642 2.09016 2.08619 2.90836 2.08928 2.86366 2.09604 2.08730 2.58665 2.08614 2.08153 2.08590 2.57627 2.07132 2.08076 2.09600 2.79495 2.07390 2.79928 2.07179 1.84328 1.92330 1.85590 1.73714 1.87945 1.97028 2.02653 1.93418 1.91143 1.98686 1.81217 1.84143 2.06983 1.87497 1.86302 1.90226 1.94745 1.90958 1.92257 1.89799 1.88333 1.90836 1.86558 1.86787 1.79798 2.03256 1.98479 1.97502 1.92461 1.83680 2.01918 1.85838 1.83317 1.81435 1.95726 1.93545 1.94937 1.93763 1.87113 1.90723 1.89324 1.97879 1.91627 1.86441 1.90345 1.86955 1.93608 1.88693 1.93651 1.95676 1.87810 1.86589 1.94925 1.91742 1.90782 1.96003 1.86474 1.95412 1.91223 1.90622 1.91177 1.90706 1.87053 2.16294 2.09960 2.02052 1.95992 1.94061 1.94584 1.88161 1.87837 1.85257 1.89769 1.80508 1.91260 1.99206 1.94985 1.90029 1.92779 1.89632 1.92394 1.92541 1.92201 1.86732 2.03159 2.13387 2.11713 1.95163 1.92009 1.91245 1.89410 1.88561 1.89891 2.16849 2.01030 2.10345 1.92404 1.84334 1.94771 1.93492 1.91008 1.90309 2.15247 2.10862 2.02202 2.12624 2.12276 2.03413 2.12793 2.13092 2.02433 1.57260 -2.77576 -0.64328 1.48142 -2.67846 -0.65430 -0.92654 -3.01766 1.19985 3.09620 0.82097 -1.13550 -1.06705 2.94091 0.98443 1.04503 -1.23019 3.09652 1.25193 -0.72730 -2.91220 -0.75820 -2.73744 1.36085 -2.95319 1.35076 -0.83414 0.99283 -1.09591 3.07021 2.92101 0.83227 -1.28479 -1.15572 3.03872 0.92166 1.09191 -3.08126 -1.01765 -0.83948 1.27053 -2.94904 -3.09746 -0.98746 1.07616 1.00796 3.13500 -1.06537 -3.13583 -1.00879 1.07403 -1.02406 1.10298 -3.09738 -0.59156 -2.70018 1.49182 -2.81615 1.35840 -0.73277 1.34919 -0.75944 -2.85062 3.10604 -0.88466 1.08375 0.96399 -3.02670 -1.05829 -1.09660 1.19589 -3.11888 -3.06281 1.09574 -0.94825 -0.94754 -3.07218 1.16702 1.12207 -1.00257 -3.04656 -1.62715 2.54025 0.48486 0.38309 -1.73269 2.49511 2.59870 0.48292 -1.57247 0.83856 -1.16627 2.95157 -1.30176 2.97660 0.81124 2.89457 0.88974 -1.27561 -0.92968 1.15642 -3.06085 3.10887 -1.08821 0.97770 1.07975 -3.11734 -1.05142 -2.19841 0.92595 0.07074 -3.08808 2.11403 -1.04479 0.12148 2.23699 -1.94573 2.23540 -1.93228 0.16818 -1.96041 0.15510 2.25556 2.13700 -0.98804 -2.07171 1.08644 -0.01004 -3.13507 0.95753 -2.14734 -1.15509 2.02322 3.06172 -0.04316 -0.97150 1.13454 -3.06172 1.08967 -3.08748 -1.00055 -3.06861 -0.96257 1.12436 2.11752 -1.07061 0.04336 3.13842 -2.04826 1.04680 0.94399 -1.17017 3.07199 3.06890 0.95473 -1.08628 -1.17008 2.99894 0.95792 1.01867 3.05349 -1.12985 3.07727 -1.17110 0.92875 -1.01421 1.02061 3.12046 -0.98469 2.12057 1.11209 -2.06583 -3.11383 -0.00857 0.01822 -3.13695 -3.08488 0.04313 -0.01749 3.11210 -3.11020 0.01940 -3.13403 0.01147 0.02053 -3.11717 3.13344 -0.01206 0.00326 3.14095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000012 0.008380 0.001021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.220047e-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 R57 1 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 17 18 18 19 19 19 20 21 21 21 22 22 23 23 24 24 25 25 9 44 16 18 52 23 54 26 7 9 12 17 8 11 27 10 15 28 13 18 14 16 29 13 30 31 16 32 33 34 35 20 21 22 19 36 37 38 39 40 23 41 20 42 43 24 45 46 47 25 48 49 50 26 51 26 53 1.4798 0.9982 1.2615 1.4983 0.9887 1.4625 0.9933 1.2766 1.5633 1.5856 1.5534 1.5519 1.5417 1.5476 1.1115 1.5772 1.5457 1.1096 1.5612 1.5486 1.5869 1.543 1.1146 1.5643 1.103 1.107 1.5317 1.1079 1.1056 1.1054 1.1026 1.5337 1.5708 1.5217 1.5508 1.1063 1.1091 1.1041 1.106 1.104 1.5391 1.1056 1.5154 1.1092 1.1046 1.3688 1.1039 1.1015 1.1038 1.3633 1.0961 1.1011 1.1091 1.479 1.0975 1.4813 1.0963 -DE/DX = 0.0|-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 = -0.0001|-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 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 9 18 23 7 7 7 9 9 12 6 6 6 8 8 11 7 7 7 10 10 15 1 1 1 6 6 13 8 8 8 14 14 16 7 7 7 13 13 30 6 6 6 16 16 32 9 9 9 11 11 34 10 10 10 20 20 21 8 8 8 19 19 36 2 2 10 6 6 6 38 38 39 3 3 3 9 9 23 15 15 15 20 20 42 14 14 19 14 14 14 45 45 46 14 14 25 4 4 4 18 18 49 20 20 26 22 22 26 5 5 24 1 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 44 52 54 9 12 17 12 17 17 8 11 27 11 27 27 10 15 28 15 28 28 6 13 18 13 18 18 14 16 29 16 29 29 13 30 31 30 31 31 16 32 33 32 33 33 11 34 35 34 35 35 20 21 22 21 22 22 19 36 37 36 37 37 10 12 12 38 39 40 39 40 40 9 23 41 23 41 41 20 42 43 42 43 43 19 24 24 45 46 47 46 47 47 25 48 48 18 49 50 49 50 50 26 51 51 26 53 53 24 25 25 105.5959 110.2135 106.323 99.5302 107.689 112.8881 116.1119 110.8165 109.5182 113.8374 103.8182 105.5054 118.5943 107.4303 106.7519 108.9952 111.5762 109.4098 110.1569 108.7468 107.9068 109.3466 106.8715 107.0212 103.0127 116.4453 113.7477 113.1553 110.2703 105.2479 115.689 106.4767 105.0378 103.9583 112.1521 110.883 111.695 111.0118 107.2065 109.2757 108.471 113.3713 109.8016 106.8203 109.0649 107.1113 110.9469 108.0989 110.951 112.117 107.6103 106.8938 111.6842 109.8519 109.3171 112.304 106.8539 111.964 109.5634 109.2168 109.5349 109.2649 107.1764 123.9256 120.3042 115.7627 112.2947 111.1858 111.4915 107.8063 107.6227 106.1475 108.7223 103.4469 109.5771 114.1267 111.7395 108.858 110.4496 108.6491 110.2312 110.3211 110.1264 106.9921 116.3972 122.2614 121.3071 111.8213 110.0118 109.575 108.5231 108.037 108.8019 124.2452 115.183 120.5181 110.2339 105.5928 111.5974 110.8659 109.4446 109.057 123.3254 120.8168 115.8537 121.822 121.6268 116.5479 121.9198 122.0903 115.9895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 44 44 44 52 52 52 54 54 54 9 9 9 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 7 9 9 9 17 17 17 7 7 7 9 9 9 12 12 12 6 6 6 11 11 11 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 15 15 15 28 28 28 7 7 7 10 10 10 28 28 28 1 1 1 6 6 6 18 18 18 1 1 1 6 6 6 13 13 13 8 8 8 16 16 16 29 29 29 8 8 14 14 29 29 7 7 7 30 30 30 31 31 31 6 6 32 32 33 33 10 10 21 21 22 22 10 10 10 20 20 20 22 22 22 10 10 20 20 21 21 8 8 8 36 36 36 37 37 37 3 3 3 9 9 9 41 41 41 15 15 42 42 43 43 14 14 19 19 14 14 48 48 20 20 51 51 22 22 53 1 1 1 3 3 3 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 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30 31 13 30 31 14 16 29 14 16 29 14 16 29 19 36 37 19 36 37 19 36 37 11 34 35 11 34 35 11 34 35 3 23 41 3 23 41 3 23 41 20 21 22 20 21 22 20 21 22 2 12 2 12 2 12 9 34 35 9 34 35 9 34 35 2 10 2 10 2 10 19 24 19 24 19 24 45 46 47 45 46 47 45 46 47 25 48 25 48 25 48 20 42 43 20 42 43 20 42 43 4 49 50 4 49 50 4 49 50 14 24 14 24 14 24 26 51 26 51 26 53 26 53 5 25 5 25 5 24 5 90.1292 -159.0246 -36.8199 85.0238 -153.3219 -37.3611 -53.1631 -172.9635 68.6734 177.4095 47.0557 -65.0468 -61.1256 168.5205 56.4181 59.8919 -70.462 177.4356 71.6954 -41.6857 -166.8958 -43.4813 -156.8624 77.9275 -169.2433 77.3756 -47.8345 56.8866 -62.7958 175.9047 167.3653 47.683 -73.6166 -66.2184 174.0992 52.7997 62.6108 -176.4996 -58.2596 -48.0462 72.8433 -168.9167 -177.4172 -56.5277 61.7123 57.7419 179.6139 -61.0524 -179.6952 -57.8231 61.5106 -58.6843 63.1878 -177.4785 -33.9094 -154.7374 85.4494 -161.3596 77.8124 -42.0008 77.2849 -43.5431 -163.3563 177.9677 -50.691 62.0989 55.2398 -173.4189 -60.629 -62.8244 68.5169 -178.6932 -175.4768 62.7906 -54.3238 -54.278 -176.0106 66.875 64.3025 -57.4301 -174.5446 -93.2239 145.5475 27.7775 21.9518 -99.2768 142.9532 148.8962 27.6676 -90.1024 48.0015 -66.8856 169.0675 -74.6289 170.484 46.4372 165.795 50.9079 -73.1389 -53.2942 66.231 -175.3909 178.1074 -62.3674 56.0107 61.8426 -178.6322 -60.254 -125.9367 53.0653 4.0655 -176.9325 121.1386 -59.8595 6.9696 128.1956 -111.4535 128.1041 -110.6699 9.681 -112.3014 8.9246 129.2755 122.4202 -56.6206 -118.7211 62.238 -0.5875 -179.6283 54.899 -122.9934 -66.1419 115.9657 175.4423 -2.4501 -55.6505 65.0149 -175.4106 62.4336 -176.901 -57.3264 -175.8037 -55.1383 64.4363 121.2789 -61.3827 2.4595 179.798 -117.3994 59.9391 54.078 -67.0547 176.0029 175.827 54.6943 -62.2481 -67.0472 171.8201 54.8777 58.3063 174.8634 -64.7967 176.2567 -67.1863 53.1537 -58.1635 58.3935 178.7335 -56.4389 121.4751 63.6947 -118.3912 -178.4256 -0.5115 1.0348 -179.7362 -176.7556 2.4734 -0.9891 178.3193 -178.1931 1.1153 -179.5713 0.6522 1.1644 -178.6121 179.5356 -0.6883 0.1939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22169999999977 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22.68885 22.70731 22.72685 22.74315 22.75344 22.77500 22.79184 41.48134 41.50399 41.55358 41.57947 41.58789 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 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-0.06087 -0.15889 -0.13715 0.09663 -0.05828 -0.11339 0.06494 -0.15107 -0.04034 -0.14399 0.13026 0.09603 0.07052 0.02824 -0.17989 -0.05742 0.08787 -0.05512 0.05820 0.22386 0.03400 -0.05455 0.05802 -0.14138 0.00055 0.02937 0.01615 -0.00476 0.00965 0.00899 0.23669 -0.02132 0.14596 -0.00756 -0.11881 -0.00423 0.00582 0.00612 -0.00073 -0.00440 0.00857 -0.01076 -0.01780 -0.02640 0.01041 -0.00347 -0.01124 0.00817 0.01053 0.00485 -0.00056 -0.00161 -0.00153 -0.00047 -0.00216 -0.00104 -0.03164 0.00779 0.00199 0.00067 -0.00839 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -5.4526 1.0025 2.9015 6.2573 -203.0198 -154.8304 -154.9747 13.9998 4.7525 2.5302 -32.0782 16.1113 15.9669 13.9998 4.7525 2.5302 -264.7805 -3.5504 -10.6478 33.9725 -68.3548 95.9564 -9.8002 -14.8210 -16.1990 10.8061 -13936.6970 -1888.1266 -927.6890 660.7876 285.2349 95.3939 -6.4487 -51.2342 0.5316 -2205.0659 -2089.5202 -459.1631 -70.3258 -41.3334 54.6583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:21,17,19,15,25,11,22,13,24,12,23,20,26,8,7,16,18,10,14,6,9,4,5,2,3,1/CRV:5.3,7.3,9.3,12.3,13.3,16.3,23.1,24.1/rA:54OO1OOO1CCCCCCCCCCC3CCCC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s7;s6;s9s11;s10;s8;s2s10s12;s6;s3s9;s15;s14s19;s14;s14;s4s18;s20;s22;s5s24s25;s7;s8;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s19;s19;s1;s21;s21;s21;s22;s23;s23;s24;s3;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5053292 0.1026749 0.0962585 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= 300 302 303 303 303 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 19379 LenP2D= 60663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.63D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 300 301 302 302 302 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1191.01374220188 -1191.20641004877 -0.192667846883 -1191.41473173314 -0.208321684372 -1187.73828417687 3.676447556273 -1191.15107813977 -3.412793962901 -1191.52800152641 -0.376923386647 -1191.55534570250 -0.027344176086 -1191.55857781642 -0.003232113921 -1191.55904533413 -0.000467517714 -1191.55906239178 -0.000017057642 -1191.55955310138 -0.000490709602 -1191.55956502662 -0.000011925245 -1191.55955953766 0.000005488966 -1191.55956641399 -0.000006876332 -1191.55956669025 -0.000000276258 -1191.55956669806 -0.000000007810 -1191.55956669875 -0.000000000688 -1191.55956669874 0.000000000007 -1191.55956669874 0.000000000003 -1191.55956670 19 1.186981052723e+03 -7.880926292863e+03 2.951938521451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.14521471e+00 3.94422667e-01 1.14153235e+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 8 8 8 8 8 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 0.000040558 0.000154546 -0.027008314 0.021859593 -0.065030438 0.034413148 -0.000401212 -0.027413197 -0.007054530 -0.020908583 0.016278602 0.014253629 0.079582840 0.003095542 -0.034340030 -0.002708536 0.005239849 -0.006318268 -0.000627636 -0.001723830 0.000220218 -0.004362369 0.006009523 -0.004506137 -0.004282288 0.004422502 0.010327488 0.002919581 0.004611410 -0.001984137 0.004428274 0.006715070 -0.000479195 -0.007683901 -0.003546077 -0.008280673 -0.006758354 0.006999126 0.001620305 0.010558622 -0.002785684 -0.009893331 -0.004293793 0.005349886 0.003205633 -0.024370751 0.046232995 -0.032916797 0.004807401 0.005656715 0.005088245 0.003058786 0.008334680 -0.004471305 0.006725003 0.010786576 0.004195006 -0.017356190 0.000909061 0.009578958 -0.003130481 -0.007770216 0.012010046 -0.023508308 -0.004699400 0.010668888 0.004470763 0.009511525 -0.006580774 0.020588818 -0.004141941 -0.010967268 0.023333439 0.002667912 -0.011514843 -0.071894788 -0.004412872 0.030119779 -0.001766133 -0.002232971 0.007754550 0.001238965 0.003026528 -0.007001580 -0.003395602 0.001037105 0.005939808 0.000487859 0.001368580 -0.000223020 0.000994732 -0.000890033 0.003416754 0.001291230 0.004317793 0.002082055 0.007399630 -0.002228399 0.002885420 -0.001691106 -0.000011130 0.001851530 0.000525648 -0.004285006 0.002157105 -0.000424191 -0.000734903 0.001287127 0.000283123 -0.002505240 -0.001003022 -0.003296813 0.003526024 0.002090164 -0.004035364 -0.006316859 0.000877904 0.002016798 -0.002347114 0.002466410 -0.001005455 0.005582473 -0.004304951 -0.003664012 -0.000239458 -0.000419262 0.000709601 -0.003739029 -0.000816042 -0.001060254 -0.004866309 0.002811225 -0.002409821 0.005214863 0.003700731 -0.000112029 -0.000430161 -0.000591570 0.004756202 0.001125862 0.000099428 0.002701808 0.000805236 0.000205283 0.003556014 -0.006089759 0.000177312 0.005700629 -0.001540095 -0.001948776 0.000483337 0.005168125 0.000761120 0.002845878 -0.004274798 0.002798330 0.000800783 -0.004280439 -0.000780272 -0.003017945 -0.005612749 0.004340503 0.079582840 0.013736508 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1191.58964379885 -1191.58965728059 -0.000013481733 -1191.58965689404 0.000000386544 -1191.58965738283 -0.000000488786 -1191.58965742755 -0.000000044720 -1191.58965744141 -0.000000013862 -1191.58965744313 -0.000000001718 -1191.58965744324 -0.000000000115 -1191.58965744327 -0.000000000023 -1191.58965744 9 1.185702398230e+03 -7.815699239949e+03 2.919900354538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803378 -18.775749 -18.769964 -18.760860 -18.735112 -10.009329 -9.978651 -9.977187 -9.973373 -9.952798 -9.947056 -9.941372 -9.939790 -9.935057 -9.931484 -9.923340 -9.919370 -9.918077 -9.916256 -9.915915 -9.913763 -9.911548 -9.911148 -9.908473 -9.907538 -9.900060 -0.973502 -0.972048 -0.937579 -0.926100 -0.924835 -0.813332 -0.794231 -0.748300 -0.734137 -0.717707 -0.709541 -0.690002 -0.674709 -0.658361 -0.643090 -0.621239 -0.610887 -0.583536 -0.577247 -0.559435 -0.550902 -0.518432 -0.514401 -0.504545 -0.501673 -0.492448 -0.469681 -0.459702 -0.451764 -0.449478 -0.441797 -0.432272 -0.424034 -0.419951 -0.412359 -0.407680 -0.399540 -0.391376 -0.388330 -0.385103 -0.377442 -0.376622 -0.374984 -0.369374 -0.365954 -0.356012 -0.354988 -0.347327 -0.344564 -0.343429 -0.336176 -0.332055 -0.331801 -0.322117 -0.319201 -0.318362 -0.314953 -0.308909 -0.302439 -0.298855 -0.287019 -0.284905 -0.280729 -0.278557 -0.268402 -0.241714 -0.239293 -0.231325 -0.220610 -0.213288 -0.186114 -0.094751 -0.087514 -0.041095 -0.011918 0.043213 0.043934 0.054768 0.059517 0.065805 0.067249 0.069105 0.075655 0.084627 0.085639 0.091793 0.096368 0.097809 0.103382 0.106991 0.111039 0.114454 0.116357 0.122349 0.123784 0.128895 0.131136 0.135812 0.141749 0.142810 0.147503 0.150612 0.153375 0.156119 0.161013 0.164530 0.168751 0.174897 0.177676 0.184222 0.186450 0.190534 0.193885 0.197152 0.200883 0.203255 0.212471 0.214913 0.217417 0.221010 0.228458 0.229927 0.233132 0.238536 0.243097 0.254303 0.262283 0.274821 0.275291 0.277909 0.284411 0.292869 0.296246 0.300413 0.310090 0.314025 0.316212 0.321052 0.329179 0.337319 0.341968 0.345106 0.353520 0.359251 0.363455 0.366446 0.369635 0.376664 0.383403 0.384338 0.389626 0.396556 0.401645 0.405199 0.418171 0.426278 0.428217 0.430093 0.446183 0.450412 0.460519 0.461644 0.465987 0.472284 0.477953 0.479613 0.492318 0.494856 0.500169 0.504005 0.511050 0.515268 0.523971 0.533174 0.544468 0.551225 0.557475 0.565408 0.578605 0.584208 0.596497 0.604745 0.608074 0.618974 0.619299 0.636719 0.646134 0.653620 0.658762 0.671383 0.696965 0.701154 0.720799 0.734289 0.751033 0.763584 0.778277 0.785726 0.793331 0.803878 0.809863 0.821549 0.840642 0.851177 0.855467 0.867462 0.879414 0.880801 0.891200 0.904124 0.913668 0.920851 0.921985 0.938516 0.952505 0.958289 0.967165 0.979193 0.984206 0.988176 0.993369 1.003045 1.014014 1.022459 1.034070 1.047043 1.054767 1.066628 1.073547 1.086602 1.096398 1.104945 1.120322 1.130139 1.146700 1.153399 1.160465 1.177661 1.186127 1.193654 1.205243 1.220867 1.224429 1.242541 1.258129 1.260248 1.267862 1.276858 1.299413 1.307807 1.339572 1.367078 1.379301 1.415201 1.451112 1.482329 1.522965 1.576090 1.618593 1.675540 1.693202 1.714866 1.735484 1.819859 22.342065 22.425964 22.506609 22.535697 22.545852 22.561648 22.589368 22.592086 22.608906 22.618952 22.633455 22.647847 22.658860 22.668216 22.674292 22.692185 22.709488 22.727699 22.745271 22.761265 22.769890 41.462841 41.501781 41.545430 41.575551 41.577563 29.118746 29.116269 29.117120 29.118736 29.117537 15.955410 15.959120 15.957802 15.956261 15.958046 15.957772 15.957932 15.956132 15.954681 15.957032 15.953974 15.953871 15.955968 15.956086 15.956671 15.956386 15.957064 15.955475 15.953658 15.952846 15.955842 2.406453 2.618869 2.539856 2.625328 2.607410 1.370920 1.419027 1.480600 1.457334 1.464916 1.626080 1.582778 1.510342 1.520364 1.480665 1.580474 1.506128 1.441602 1.592333 1.418333 1.431406 1.360206 1.557242 1.457438 1.422366 1.383232 1.322915 1.168636 1.355219 1.352525 1.382081 1.157479 1.253402 1.227298 1.240269 1.232674 1.526404 1.387058 1.442011 1.182315 1.352089 1.260302 1.522871 1.235897 1.207519 1.543141 1.358130 1.476979 1.467955 1.375522 1.372739 1.670262 1.472462 1.493796 1.380536 1.902804 1.568143 1.384581 1.530640 1.453447 1.639272 1.729786 1.817326 1.805041 2.108722 1.228879 2.176244 1.665159 2.298081 2.233206 2.361241 1.856273 2.041426 1.407571 1.579307 1.587337 1.589970 1.601280 1.485525 1.161490 1.297582 1.395095 1.443525 1.261673 1.363588 1.558249 1.478962 1.293618 1.224113 1.246440 1.201413 1.216318 1.255420 1.368285 1.360575 1.620971 1.239539 1.264866 1.360931 1.272332 1.216821 1.392186 1.403928 1.357151 1.506467 1.574364 1.600944 1.517651 1.423258 1.645109 1.602218 1.403328 1.528747 1.403980 1.469995 1.510825 1.564602 1.474635 1.734227 1.589476 1.649447 1.480290 1.511755 1.609048 1.785653 1.647574 1.571653 1.685565 1.882001 1.625182 1.491049 1.552869 1.503414 1.770360 1.922037 1.489787 1.793533 1.997984 2.082024 1.718531 1.968760 2.056048 1.870771 1.947653 2.098039 2.121742 1.846921 2.131587 2.347686 2.005527 2.068220 2.212091 1.993274 2.532434 1.836767 2.229997 2.145623 2.145834 2.096378 2.061652 2.369035 2.021655 2.122758 2.161293 2.131282 2.107093 2.100639 2.174462 2.365252 2.034784 1.876000 2.395343 1.913832 2.024544 2.660736 2.092594 1.907524 2.097687 2.196157 2.255115 2.265546 2.522609 2.217718 2.229168 2.306024 2.227079 2.201153 2.200768 2.015248 2.390238 2.153367 2.159563 2.228639 2.369371 2.314490 2.313446 2.584567 2.586242 2.517275 2.445772 2.660972 2.606135 2.573411 2.700431 2.770940 2.790878 2.840278 2.869665 2.598877 2.989578 2.860864 2.923086 2.839077 2.897213 2.854865 2.937829 2.944213 2.859945 2.968355 2.810836 3.024746 2.718002 3.017817 2.925591 2.992733 2.898910 2.880309 2.841315 2.840867 2.947842 2.811711 2.816607 2.765718 2.853268 2.732898 2.738602 2.736085 2.749412 2.828724 2.936254 2.814451 2.824427 2.764591 2.729265 2.863973 2.886907 2.833936 2.809054 2.940759 2.966199 3.052477 2.873500 3.064891 2.927148 3.158122 3.165894 3.297723 3.460930 3.542152 4.485073 4.838366 5.113738 5.144208 5.220091 57.415188 57.417083 57.414444 57.411205 57.393222 57.407574 57.409477 57.403380 57.388463 57.392048 57.406090 57.400046 57.387321 57.374136 57.410876 57.397399 57.399129 57.395272 57.396278 57.406632 57.393256 105.849578 105.848816 105.842262 105.842322 105.842932 1.185702398230D+03 PT20397.400S 2017-10-22T16:08:54.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13228 0.85945 0.93897 0.92001 1.31877 1.11378 1.03165 0.50840 0.31599 0.30555 1.13243 0.85920 0.97088 0.85142 1.30226 1.12007 0.99116 0.38428 0.23564 0.31734 1.13231 0.85947 0.94200 0.90949 1.19192 1.02563 1.23916 0.41989 0.27778 0.45420 1.13229 0.85956 0.94306 0.89344 1.19418 1.13639 1.13304 0.40146 0.38503 0.34885 1.13244 0.85922 0.97331 0.83667 1.06984 1.34556 0.98943 0.22313 0.44937 0.32878 1.17435 0.81378 0.71691 0.54347 0.86052 0.86133 0.86074 -0.00666 -0.00011 -0.13770 1.17432 0.81389 0.71417 0.63334 0.86829 0.84931 0.90353 0.03925 0.02641 0.12045 1.17429 0.81389 0.71746 0.61402 0.87548 0.85012 0.90069 0.04885 0.02552 0.06887 1.17447 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O O 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 -0.444844 -0.164674 -0.451845 -0.427307 -0.207740 0.313366 -0.142949 -0.089195 0.233293 -0.309097 -0.577432 -0.672432 -0.519172 0.087189 -0.496103 0.148655 -0.837887 -0.244822 -0.670559 0.616941 -0.800920 -0.142748 -0.394312 -0.687632 -0.438100 0.154297 0.267047 0.234456 0.283912 0.224982 0.235574 0.271775 0.210195 0.246038 0.241464 0.234649 0.228026 0.247124 0.216109 0.243564 0.243706 0.225984 0.241152 0.354749 0.216280 0.271652 0.247386 0.291275 0.245301 0.232556 0.269211 0.344292 0.254052 0.343517 0.00000 -10.00933 -9.97865 -9.97719 -9.97337 -9.95280 -9.94706 -9.94137 -9.93979 -9.93506 -9.93148 -9.92334 -9.91937 -9.91808 -9.91626 -9.91592 -9.91376 -9.91155 -9.91115 -9.90847 -9.90754 -9.90006 -0.97350 -0.97205 -0.93758 -0.92610 -0.92483 -0.81333 -0.79423 -0.74830 -0.73414 -0.71771 -0.70954 -0.69000 -0.67471 -0.65836 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0.232698 0.263148 0.215652 0.225412 0.247943 0.232351 0.224762 0.239607 0.213737 0.245213 0.251908 0.223732 0.239295 0.360044 0.212489 0.270111 0.240488 0.281838 0.224334 0.216309 0.262814 0.365617 0.253727 0.353160 0.00000 -1.66867928e+00 8.08006285e-01 1.28939836e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2414 2.0537 3.2773 5.7400 -221.0892 -147.9493 -160.7964 8.5271 11.8853 4.9988 -44.4776 28.6623 15.8152 8.5271 11.8853 4.9988 -29.2520 -6.7972 2.2789 -0.6623 4.6025 103.5772 -14.6815 -3.9781 -15.8085 -7.4978 -15987.1995 -1888.4525 -1079.0087 211.4045 687.1516 118.1217 10.0450 15.5731 5.4661 -1991.1071 -2315.9734 -504.5433 -18.1326 -41.7309 46.1358 0 -1191.5896574 7.364E-9 2.114E-5 -33.0679815,21.3097332,11.7582483,6.3396672,8.8364377,3.7164585 C01 [X(C21H28O5)] -1.6686793 0.8080063 1.2893984 @ -0.000037431 -0.000097368 0.000017492 -0.000007704 0.000001177 0.000017514 -0.000056215 0.000035526 -0.000021482 -0.000020424 0.000029055 -0.000037395 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-0.000018272 0.000005551 -0.000013318 0.000001824 -0.000006063 0.000002607 -0.000010885 -0.000007560 -0.000004412 -0.000007418 0.000001079 0.000005951 0.000003502 -0.000000566 0.000002112 -0.000009827 -0.000000810 -0.000002225 -0.000002470 0.000002854 0.000006906 -0.000005459 -0.000008572 -0.000000654 0.000010570 -0.000007815 0.000001053 -0.000000821 0.000019228 0.000003646 0.000022297 0.000007026 0.000004285 -0.000006738 0.000002340 -0.000002614 -0.000001550 0.000031109 0.000037306 -0.000013109 0.000003399 -0.000005182 0.000000767 -0.000001178 0.000003013 0.000009188 -0.000004945 -0.000001286 0.000008849 -0.000006291 0.000001164 0.000004123 0.000055952 0.000022784 -0.000017611 -0.000006990 0.000016860 -0.000024733 0.000001008 -0.000004419 -0.000000436 0.000027317 0.000018274 0.000007317 -0.000000006 -0.000006646 0.000011529 -0.000000490 -0.000061410 0.000015805 332.22169999999977 AuxInfo=1/0/N:21,17,19,15,25,11,22,13,24,12,23,20,26,8,7,16,18,10,14,6,9,4,5,2,3,1/CRV:5.3,7.3,9.3,12.3,13.3,16.3,23.1,24.1/rA:54OO1OOO1CCCCCCCCCCC3CCCC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s7;s6;s9s11;s10;s8;s2s10s12;s6;s3s9;s15;s14s19;s14;s14;s4s18;s20;s22;s5s24s25;s7;s8;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s19;s19;s1;s21;s21;s21;s22;s23;s23;s24;s3;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000193365 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H28O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.22169999999977 0 1 AuxInfo=1/0/N:21,17,19,15,25,11,22,13,24,12,23,20,26,8,7,16,18,10,14,6,9,4,5,2,3,1/CRV:5.3,7.3,9.3,12.3,13.3,16.3,23.1,24.1/rA:54OO1OOO1CCCCCCCCCCC3CCCC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s7;s6;s9s11;s10;s8;s2s10s12;s6;s3s9;s15;s14s19;s14;s14;s4s18;s20;s22;s5s24s25;s7;s8;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s19;s19;s1;s21;s21;s21;s22;s23;s23;s24;s3;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18122.inp" -scrdir="/scratch/" chk=000193365-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000193365 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 16 16 16 16 16 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 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 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 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 (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| 0.000202 0.000045 0.019379 0.005882 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.163457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2518.5068337036 316 736 316 97 97 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 54 54 54 1.00e+00 60 F C21H28O5 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 0 332.22169999999977 AuxInfo=1/0/N:21,17,19,15,25,11,22,13,24,12,23,20,26,8,7,16,18,10,14,6,9,4,5,2,3,1/CRV:5.3,7.3,9.3,12.3,13.3,16.3,23.1,24.1/rA:54OO1OOO1CCCCCCCCCCC3CCCC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s7;s6;s9s11;s10;s8;s2s10s12;s6;s3s9;s15;s14s19;s14;s14;s4s18;s20;s22;s5s24s25;s7;s8;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s19;s19;s1;s21;s21;s21;s22;s23;s23;s24;s3;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5053292 0.1026749 0.0962585 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114156 LenC2= 19379 LenP2D= 60663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.63D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 300 300 302 302 302 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1191.06394009631 -1191.10568841806 -0.041748321746 -1188.69259322599 2.413095192067 -1191.40951348892 -2.716920262935 -1191.33752163343 0.071991855496 -1191.45506520096 -0.117543567530 -1191.56511862062 -0.110053419660 -1191.58799141883 -0.022872798213 -1191.58881671120 -0.000825292364 -1191.58931772715 -0.000501015958 -1191.58935864545 -0.000040918297 -1191.58955914191 -0.000200496459 -1191.58829894253 0.001260199384 -1191.58956637352 -0.001267430995 -1191.58967554988 -0.000109176362 -1191.58967599455 -0.000000444662 -1191.58967741765 -0.000001423106 -1191.58967746477 -0.000000047114 -1191.58967747097 -0.000000006199 -1191.58967747151 -0.000000000545 -1191.58967747148 0.000000000036 -1191.58967747158 -0.000000000108 -1191.58967747 22 1.185702317260e+03 -7.815699181473e+03 2.919900353038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 939524096 MDV= 939318363 LenX= 939318363 LenY= 939218066 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523236 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= 750000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 4.73D+02 1.37D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 2.73D+02 4.26D+00. 162 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 8.54D-01 6.79D-02. 162 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 5.88D-04 2.15D-03. 98 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 5.90D-08 1.64D-05. 5 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 4.63D-12 1.05D-07. 1 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 3.96D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 752 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.602 -7.340 216.916 -26.379 0.296 185.050 493.590 -16.309 390.751 -97.475 -6.862 384.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12995.800S 2017-10-22T17:03:19.000+02:00 -18.80338 -18.77574 -18.76996 -18.76086 -18.73511 -10.00933 -9.97865 -9.97719 -9.97337 -9.95280 -9.94706 -9.94137 -9.93979 -9.93506 -9.93148 -9.92334 -9.91937 -9.91808 -9.91626 -9.91592 -9.91376 -9.91155 -9.91115 -9.90847 -9.90754 -9.90006 -0.97350 -0.97204 -0.93758 -0.92610 -0.92484 -0.81333 -0.79423 -0.74830 -0.73414 -0.71771 -0.70954 -0.69000 -0.67471 -0.65836 -0.64309 -0.62124 -0.61089 -0.58354 -0.57725 -0.55944 -0.55090 -0.51843 -0.51440 -0.50455 -0.50167 -0.49245 -0.46968 -0.45970 -0.45176 -0.44948 -0.44180 -0.43227 -0.42403 -0.41995 -0.41236 -0.40768 -0.39954 -0.39138 -0.38833 -0.38510 -0.37744 -0.37662 -0.37498 -0.36937 -0.36595 -0.35601 -0.35499 -0.34733 -0.34456 -0.34343 -0.33618 -0.33206 -0.33180 -0.32212 -0.31920 -0.31836 -0.31495 -0.30891 -0.30244 -0.29886 -0.28702 -0.28490 -0.28073 -0.27856 -0.26840 -0.24171 -0.23929 -0.23133 -0.22061 -0.21329 -0.18611 -0.09475 -0.08751 -0.04110 -0.01192 0.04322 0.04393 0.05477 0.05952 0.06580 0.06725 0.06910 0.07565 0.08463 0.08564 0.09179 0.09637 0.09781 0.10338 0.10699 0.11104 0.11445 0.11636 0.12235 0.12378 0.12889 0.13113 0.13581 0.14175 0.14281 0.14750 0.15061 0.15338 0.15612 0.16101 0.16453 0.16875 0.17490 0.17768 0.18422 0.18645 0.19053 0.19388 0.19715 0.20088 0.20326 0.21247 0.21491 0.21742 0.22101 0.22846 0.22993 0.23313 0.23854 0.24310 0.25430 0.26228 0.27482 0.27529 0.27791 0.28441 0.29287 0.29625 0.30041 0.31009 0.31402 0.31621 0.32105 0.32918 0.33732 0.34197 0.34511 0.35352 0.35925 0.36346 0.36644 0.36964 0.37666 0.38340 0.38434 0.38962 0.39656 0.40165 0.40520 0.41817 0.42628 0.42821 0.43009 0.44618 0.45041 0.46052 0.46164 0.46598 0.47228 0.47795 0.47962 0.49232 0.49485 0.50017 0.50400 0.51105 0.51526 0.52397 0.53317 0.54446 0.55122 0.55748 0.56541 0.57860 0.58420 0.59650 0.60474 0.60808 0.61897 0.61930 0.63672 0.64613 0.65363 0.65876 0.67139 0.69697 0.70115 0.72080 0.73429 0.75103 0.76359 0.77827 0.78573 0.79333 0.80388 0.80986 0.82155 0.84064 0.85117 0.85546 0.86746 0.87942 0.88080 0.89120 0.90412 0.91366 0.92085 0.92199 0.93852 0.95250 0.95829 0.96716 0.97919 0.98420 0.98817 0.99337 1.00304 1.01401 1.02246 1.03407 1.04704 1.05476 1.06663 1.07355 1.08659 1.09640 1.10494 1.12032 1.13014 1.14670 1.15340 1.16047 1.17766 1.18613 1.19366 1.20524 1.22087 1.22443 1.24254 1.25813 1.26025 1.26786 1.27686 1.29941 1.30781 1.33957 1.36708 1.37930 1.41520 1.45112 1.48233 1.52297 1.57609 1.61859 1.67554 1.69320 1.71487 1.73549 1.81986 22.34206 22.42596 22.50661 22.53569 22.54585 22.56165 22.58937 22.59209 22.60891 22.61895 22.63345 22.64785 22.65886 22.66822 22.67429 22.69218 22.70949 22.72770 22.74527 22.76126 22.76989 41.46284 41.50178 41.54544 41.57555 41.57757 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 O O O O O 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 -0.458302 -0.201303 -0.487683 -0.433974 -0.251157 0.320141 -0.126099 -0.137714 0.274089 -0.264349 -0.555917 -0.663176 -0.523688 0.078488 -0.474397 0.146187 -0.824456 -0.305430 -0.650392 0.568435 -0.772284 -0.164498 -0.328669 -0.640045 -0.407743 0.179345 0.274382 0.240213 0.264691 0.228846 0.232705 0.263170 0.215682 0.225396 0.247926 0.232336 0.224760 0.239615 0.213740 0.245228 0.251897 0.223766 0.239310 0.360045 0.212483 0.270099 0.240489 0.281851 0.224330 0.216307 0.262821 0.365620 0.253723 0.353158 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 O O O O O C C C C C C C C C C C C C C C C C C C C C -0.098257 -0.201303 -0.122063 -0.080816 -0.251157 0.320141 0.148283 0.102499 0.274089 0.000343 -0.094366 -0.184324 -0.050365 0.078488 -0.017301 0.146187 -0.125872 -0.053533 -0.187316 0.568435 -0.049212 0.117353 0.111967 -0.377224 -0.154020 0.179345 0.00000 -1.65376785e+00 8.41897635e-01 1.28692762e+00 3.07601840e+02 -7.34006399e+00 2.16915741e+02 -2.63794753e+01 2.95611252e-01 1.85050135e+02 -10.5379 -0.0007 -0.0005 0.0003 0.6367 8.3840 27.6436 45.4844 58.4929 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5703 45.4578 58.4729 75.2536 80.4004 89.6599 114.4346 129.1104 151.9313 160.8745 175.6976 195.8843 211.8749 218.1135 231.9375 234.2779 251.6351 255.8081 264.5203 276.5602 296.3612 307.6832 313.5829 319.0153 327.4955 348.5712 351.6452 364.1139 390.4782 414.3555 419.2840 436.3837 450.4929 472.0304 485.4494 495.3771 505.3167 519.8177 531.9406 559.7012 582.5842 600.6706 617.4728 638.1643 662.4278 681.4249 694.9891 717.9484 744.4141 767.9035 789.5641 808.1167 821.8103 831.4381 844.6117 863.5902 883.3155 904.8758 911.5984 915.0037 916.9122 944.0828 948.6712 956.0167 960.2411 977.4707 992.5406 999.5555 1011.3571 1012.8812 1017.5933 1029.5849 1042.4186 1045.1705 1056.1628 1065.1308 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