Gaussian 09 GINC-KIMIK2025 CBGUSER 000286044 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 381.7292999999997 0 1 AuxInfo=1/0/N:15,11,12,19,20,25,26,27,28,17,18,7,8,9,10,13,14,22,21,24,29,16,23,6,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,29.1/rA:57ClO1NN2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s6;s7;s8;s3s9;s3s10;s11s12;s3;s16;s16;s17;s18;s19s20;s4s21;s2s5;s23;s24;s24;s25;s26;s1s27s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s22;s5;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10727.inp" -scrdir="/scratch/" chk=000286044.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 000286044 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 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 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 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 25 25 26 26 27 27 28 28 29 23 13 14 16 5 22 23 53 7 8 9 10 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 15 40 41 42 43 44 45 46 47 17 18 19 48 20 49 21 50 21 51 22 52 24 25 26 27 54 28 55 29 56 29 57 1.7242 1.2052 1.4946 1.4943 1.4245 1.3749 1.3069 1.4237 1.0266 1.5518 1.549 1.5491 1.5537 1.5336 1.1055 1.1071 1.5339 1.1068 1.1057 1.5357 1.106 1.1073 1.5358 1.1082 1.1046 1.5342 1.1067 1.1065 1.5341 1.1062 1.1072 1.1137 1.1126 1.1132 1.1132 1.1069 1.1056 1.4167 1.4154 1.3896 1.0891 1.3897 1.0896 1.4069 1.0899 1.4074 1.0949 1.4707 1.1007 1.5049 1.4011 1.4007 1.3973 1.0922 1.3974 1.0916 1.3976 1.0904 1.3976 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 5 4 4 23 7 7 7 8 8 9 6 6 6 11 11 30 6 6 6 12 12 32 6 6 6 13 13 34 6 6 6 14 14 36 7 7 7 15 15 38 8 8 8 15 15 40 3 3 3 9 9 42 3 3 3 10 10 44 11 11 11 12 12 46 3 3 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 4 4 21 2 2 5 23 23 25 24 24 27 24 24 28 25 25 29 26 26 29 1 1 27 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 29 29 29 14 16 16 22 23 53 53 8 9 10 9 10 10 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 15 40 41 40 41 41 9 42 43 42 43 43 10 44 45 44 45 45 12 46 47 46 47 47 17 18 18 19 48 48 20 49 49 21 50 50 21 51 51 20 22 22 21 52 52 5 24 24 25 26 26 27 54 54 28 55 55 29 56 56 29 57 57 27 28 28 109.8839 117.4669 117.4862 118.9306 118.4637 121.6162 119.9124 109.2605 109.7883 107.9758 111.3219 109.6218 108.8079 112.7925 110.0634 109.1221 109.663 109.1311 105.8246 112.7642 109.1438 109.9436 109.2369 109.6169 105.9002 112.5625 109.7273 109.3627 109.651 109.439 105.8776 112.5434 109.296 110.2514 109.125 109.6604 105.7303 111.404 110.0178 109.605 109.8791 109.8934 105.8931 111.437 109.6612 109.8975 109.9228 109.7959 105.9803 112.6056 107.0179 109.7395 110.5654 110.4687 106.1914 112.5668 109.7196 107.0433 110.4052 110.7235 106.1317 110.9709 109.7759 110.0606 109.7817 110.0719 106.062 120.5105 120.8162 118.3574 120.5613 119.9484 119.4861 120.6605 120.092 119.244 120.8692 119.1605 119.9701 120.7845 119.7581 119.4572 118.7646 119.1322 122.1032 119.2451 125.6264 115.1285 124.6955 124.5732 110.7302 119.0258 120.0918 120.8325 119.7942 120.1321 120.072 119.8161 120.2448 119.9363 118.6664 120.666 120.6664 118.6516 120.6863 120.6613 118.8901 118.8746 122.2353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 22 22 5 5 4 4 53 53 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 7 7 7 38 38 38 39 39 39 8 8 8 40 40 40 41 41 41 3 3 18 18 3 3 17 17 16 16 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 20 20 2 2 5 5 23 23 26 26 23 23 25 25 24 24 54 54 24 24 55 55 25 25 56 56 26 26 57 57 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 5 5 22 22 23 23 23 23 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 9 42 43 9 42 43 10 44 45 10 44 45 17 18 17 18 23 53 21 52 2 24 2 24 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 15 40 41 15 40 41 15 40 41 3 42 43 3 42 43 3 42 43 3 44 45 3 44 45 3 44 45 12 46 47 12 46 47 12 46 47 11 46 47 11 46 47 11 46 47 19 48 19 48 20 49 20 49 21 50 21 50 21 51 21 51 20 22 20 22 19 22 19 22 4 52 4 52 25 26 25 26 27 54 27 54 28 55 28 55 29 56 29 56 29 57 29 57 1 28 1 28 1 27 1 27 56.9412 -64.7522 -179.5646 -80.889 157.4176 42.6053 -56.8905 179.7393 64.9934 80.9305 -42.4397 -157.1856 -27.232 159.3283 -161.8638 24.6965 178.871 -0.1154 179.6597 -0.3612 -1.0963 179.2699 177.9079 -1.7259 -53.7073 -176.5298 67.7553 68.6403 -54.1822 -169.8971 -172.8735 64.304 -51.4109 53.7314 -67.8623 176.3866 -67.6918 170.7145 54.9634 171.8721 50.2784 -65.4727 169.1982 -68.3996 47.3273 -69.6869 52.7154 168.4423 51.2274 173.6296 -70.6434 -170.3037 -48.8921 66.9152 70.7597 -167.8287 -52.0214 -51.193 70.2186 -173.9741 55.4906 -66.6173 177.3329 178.5364 56.4285 -59.6213 -65.9669 171.9253 55.8755 -55.618 -177.5578 66.3236 65.923 -56.0168 -172.1354 -178.4558 59.6043 -56.5143 -55.8391 63.8189 -178.9269 -178.2843 -58.6263 58.6279 65.9885 -174.3535 -57.0993 55.6978 178.685 -64.0763 -65.8112 57.176 174.4146 178.81 -58.2027 59.0359 -55.1997 66.332 -177.2894 66.9883 -171.4801 -55.1014 -176.8748 -55.3432 61.0355 55.2581 -66.2701 177.3412 177.0465 55.5183 -60.8704 -66.7422 171.7296 55.3409 -173.0476 6.2091 0.5507 179.8074 173.1155 -6.1984 -0.4624 -179.7763 -0.4673 179.7056 -179.7274 0.4455 0.289 -179.8966 179.6086 -0.5769 0.2776 -179.7846 -179.8967 0.0411 -0.1881 179.8761 179.9969 0.0611 175.4998 -4.4814 -4.5646 175.4541 -72.0366 105.4146 107.5978 -74.9511 178.1817 -1.3423 0.7499 -178.774 -177.9978 1.3923 -0.5934 178.7968 -0.3781 -179.9878 179.1461 -0.4636 0.0711 179.75 -179.321 0.358 179.885 -0.1444 -0.5052 179.4654 -179.7308 0.2986 0.5902 -179.3804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 27495 NPrTT= 138242 LenC2= 18526 LenP2D= 56568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 4.63D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00270 0.00445 0.00487 0.00514 0.00526 0.00576 0.00609 0.01144 0.01281 0.01430 0.01504 0.01661 0.01734 0.01779 0.01795 0.01825 0.01884 0.01977 0.02024 0.02029 0.02070 0.02087 0.02094 0.02104 0.02116 0.02122 0.02123 0.02123 0.02130 0.02132 0.02152 0.02175 0.02250 0.02525 0.03228 0.03520 0.03604 0.03797 0.04042 0.04119 0.04306 0.04549 0.04668 0.04724 0.04733 0.04835 0.04898 0.05096 0.05403 0.05600 0.05764 0.05820 0.06235 0.06373 0.07066 0.07359 0.08020 0.08078 0.08125 0.08218 0.08279 0.08426 0.08465 0.08534 0.08585 0.09034 0.09121 0.09521 0.10571 0.12037 0.12157 0.12578 0.12967 0.15084 0.15250 0.15299 0.15678 0.15823 0.15998 0.16003 0.16017 0.16034 0.16053 0.16069 0.16379 0.16620 0.19470 0.20105 0.20738 0.21558 0.22002 0.22036 0.22091 0.23068 0.23296 0.23444 0.23722 0.24746 0.24974 0.24998 0.25492 0.26130 0.26485 0.26679 0.26838 0.26988 0.27382 0.27578 0.27931 0.28650 0.28747 0.29200 0.29574 0.30583 0.30862 0.31941 0.32132 0.32274 0.32302 0.32593 0.32792 0.32876 0.32898 0.32906 0.32935 0.32942 0.32958 0.32966 0.33000 0.33009 0.33040 0.33078 0.33095 0.33194 0.33479 0.33626 0.34106 0.34260 0.34558 0.34740 0.34789 0.34814 0.34841 0.35042 0.35143 0.35904 0.39778 0.41405 0.41875 0.42091 0.42400 0.43403 0.43827 0.44042 0.45316 0.45678 0.46039 0.46258 0.46853 0.48679 0.50096 0.57519 0.65336 0.95590 RFO step: Lambda=-8.68127323D-08. 1 2 0.00108956 0.00000072 0.00000201 0.00000198 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 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 3.44447 2.38609 2.79483 2.79253 2.64856 2.62336 2.49824 2.65061 1.94910 2.94692 2.95408 2.95243 2.95189 2.92305 2.09554 2.09998 2.92589 2.09863 2.09323 2.93347 2.09073 2.09532 2.92469 2.09589 2.09521 2.92303 2.09539 2.09254 2.92278 2.09284 2.09538 2.09485 2.07775 2.07919 2.09501 2.09785 2.09223 2.70991 2.71777 2.65061 2.06652 2.64446 2.06644 2.68880 2.07504 2.69431 2.06949 2.75387 2.10117 2.85249 2.68137 2.68420 2.66305 2.06841 2.66900 2.07198 2.66374 2.06660 2.66114 2.06681 1.93392 2.14653 2.14645 2.03234 2.10828 2.09686 2.07472 1.89138 1.92384 1.88907 1.94783 1.92253 1.88846 1.98755 1.90649 1.88854 1.92309 1.89353 1.85999 1.98611 1.88274 1.93583 1.89238 1.90843 1.85291 1.97940 1.93244 1.89929 1.89782 1.88628 1.86461 1.96667 1.90520 1.91034 1.89542 1.91303 1.87066 1.93921 1.92269 1.91118 1.91078 1.92222 1.85599 1.94448 1.90882 1.92281 1.92296 1.90746 1.85525 1.93448 1.89436 1.93253 1.92262 1.91212 1.86651 1.94004 1.92893 1.87835 1.94314 1.91441 1.85592 1.93738 1.90268 1.92763 1.90280 1.92640 1.86522 2.12020 2.12445 2.03825 2.11518 2.10251 2.06516 2.12138 2.10055 2.06100 2.12434 2.07413 2.08468 2.11774 2.09994 2.06540 2.04948 2.10010 2.13359 2.12420 2.12757 2.03142 2.15873 2.13019 1.99398 2.04163 2.16472 2.07617 2.11146 2.06293 2.10874 2.10780 2.11166 2.06268 2.07084 2.11003 2.10231 2.07186 2.10957 2.10167 2.07884 2.07640 2.12789 1.04122 -1.07238 -3.11615 -1.75491 2.41467 0.37090 -1.05922 3.05714 1.03742 1.73694 -0.42989 -2.44961 -0.44219 2.72594 3.08635 -0.02870 3.06972 0.01678 3.14108 -0.00391 -0.07509 3.09160 2.97896 -0.13754 -0.92937 -3.08747 1.17744 1.20685 -0.95124 -2.96952 -3.01411 1.11098 -0.90730 0.92064 -1.17972 3.08111 -1.20090 2.98193 0.95957 2.98422 0.88387 -1.13849 2.92784 -1.21644 0.82791 -1.25272 0.88619 2.93054 0.86524 3.00414 -1.23469 -2.95682 -0.84948 1.19298 1.26135 -2.91449 -0.87203 -0.87216 1.23518 -3.00555 0.97444 -1.14618 3.10169 3.12352 1.00289 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0.00026 0.00030 -0.00117 0.00058 0.00030 0.00011 0.00026 0.00007 0.00030 0.00028 0.00030 0.00042 0.00040 0.00042 0.00040 0.00037 0.00039 -0.00031 -0.00024 -0.00018 -0.00047 -0.00040 -0.00034 -0.00042 -0.00035 -0.00029 0.00008 0.00003 0.00001 0.00024 0.00020 0.00017 0.00016 0.00011 0.00008 -0.00020 -0.00019 -0.00013 -0.00020 -0.00019 -0.00013 -0.00016 -0.00015 -0.00010 -0.00009 -0.00010 -0.00008 -0.00007 -0.00009 -0.00007 -0.00009 -0.00010 -0.00008 0.00007 0.00007 0.00005 0.00002 0.00002 0.00000 -0.00003 -0.00003 -0.00005 0.00004 0.00020 0.00051 0.00006 0.00021 0.00052 0.00006 0.00022 0.00053 0.00012 0.00007 0.00016 0.00011 0.00007 0.00015 0.00005 0.00001 0.00009 -0.00014 -0.00013 -0.00010 -0.00013 -0.00012 -0.00009 -0.00012 -0.00011 -0.00009 0.00017 0.00014 0.00013 0.00018 0.00015 0.00014 0.00017 0.00014 0.00013 -0.00047 -0.00066 0.00000 -0.00019 0.00045 0.00011 -0.00002 -0.00036 -0.00010 -0.00006 0.00009 0.00013 0.00014 -0.00020 0.00048 0.00014 0.00022 0.00020 0.00017 0.00015 -0.00023 -0.00022 0.00010 0.00012 0.00106 -0.00060 0.00104 -0.00062 -0.00045 -0.00048 -0.00025 -0.00029 0.00002 -0.00008 0.00005 -0.00005 -0.00001 0.00003 -0.00005 0.00000 -0.00003 -0.00004 0.00007 0.00006 0.00002 -0.00001 -0.00002 -0.00005 0.00006 0.00000 0.00007 0.00001 -0.00005 0.00000 -0.00003 0.00003 3.44438 2.38612 2.79483 2.79251 2.64861 2.62335 2.49825 2.65053 1.94910 2.94691 2.95411 2.95244 2.95183 2.92303 2.09553 2.09998 2.92590 2.09863 2.09325 2.93351 2.09074 2.09532 2.92465 2.09589 2.09520 2.92301 2.09539 2.09256 2.92275 2.09284 2.09537 2.09488 2.07781 2.07920 2.09502 2.09785 2.09223 2.70989 2.71771 2.65058 2.06657 2.64445 2.06645 2.68886 2.07504 2.69428 2.06950 2.75382 2.10116 2.85251 2.68132 2.68419 2.66302 2.06841 2.66899 2.07197 2.66374 2.06660 2.66111 2.06680 1.93400 2.14642 2.14645 2.03227 2.10821 2.09687 2.07477 1.89146 1.92392 1.88898 1.94785 1.92245 1.88844 1.98764 1.90646 1.88851 1.92308 1.89349 1.86000 1.98615 1.88272 1.93584 1.89231 1.90850 1.85286 1.97943 1.93245 1.89925 1.89777 1.88634 1.86460 1.96656 1.90523 1.91034 1.89546 1.91304 1.87068 1.93920 1.92270 1.91116 1.91080 1.92224 1.85598 1.94449 1.90884 1.92282 1.92294 1.90744 1.85525 1.93438 1.89451 1.93226 1.92268 1.91204 1.86677 1.94005 1.92885 1.87833 1.94321 1.91438 1.85596 1.93733 1.90272 1.92763 1.90281 1.92641 1.86522 2.12006 2.12455 2.03830 2.11516 2.10237 2.06531 2.12135 2.10051 2.06107 2.12431 2.07418 2.08466 2.11775 2.09989 2.06543 2.04949 2.10012 2.13356 2.12409 2.12760 2.03149 2.15873 2.13010 1.99408 2.04162 2.16473 2.07617 2.11147 2.06295 2.10871 2.10780 2.11170 2.06264 2.07084 2.11003 2.10232 2.07186 2.10953 2.10171 2.07884 2.07641 2.12788 1.04113 -1.07258 -3.11660 -1.75488 2.41459 0.37057 -1.05928 3.05704 1.03732 1.73673 -0.43014 -2.44986 -0.44353 2.72411 3.08514 -0.03041 3.06999 0.01708 3.13991 -0.00333 -0.07479 3.09170 2.97923 -0.13747 -0.92907 -3.08719 1.17773 1.20728 -0.95084 -2.96911 -3.01371 1.11135 -0.90691 0.92032 -1.17995 3.08093 -1.20138 2.98153 0.95923 2.98380 0.88352 -1.13878 2.92792 -1.21641 0.82791 -1.25247 0.88639 2.93071 0.86539 3.00425 -1.23461 -2.95702 -0.84967 1.19285 1.26116 -2.91468 -0.87216 -0.87233 1.23502 -3.00565 0.97436 -1.14628 3.10161 3.12344 1.00281 -1.03249 -1.12966 3.03289 0.99759 -0.96014 -3.09019 1.15987 1.13473 -0.99531 -3.02844 -3.13549 1.01765 -1.01548 -0.96761 1.12939 -3.10487 -3.12555 -1.02855 1.02037 1.13970 -3.04649 -0.99757 0.99200 -3.13248 -1.08309 -1.12093 1.03777 3.08716 3.12380 -1.00069 1.04871 -0.95856 1.13769 -3.10112 1.16902 -3.01791 -0.97354 -3.07935 -0.98309 1.06128 0.95387 -1.14233 3.09713 3.07574 0.97954 -1.06418 -1.17507 3.01191 0.96819 -3.11564 -0.00269 0.00114 3.11409 3.11204 -0.05455 -0.00467 3.11193 0.00131 3.13351 -3.11223 0.01997 0.00581 3.13107 -3.11132 0.01393 -0.00036 -3.13553 -3.13250 0.01551 -0.00317 3.13187 -3.12874 0.00630 -3.13972 0.00343 0.00861 -3.13142 -0.39826 2.70366 2.71890 -0.46238 3.13055 -0.00009 0.02654 -3.10410 -3.12327 -0.03152 -0.02209 3.06965 -0.00998 3.13388 3.12038 -0.01895 0.00130 3.12944 -3.09181 0.03633 -3.14135 -0.01169 -0.00201 3.12765 -3.13754 0.01596 0.01744 -3.11224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000010 0.005810 0.001090 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.664588e-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 R58 R59 R60 1 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 25 25 26 26 27 27 28 28 29 23 13 14 16 5 22 23 53 7 8 9 10 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 15 40 41 42 43 44 45 46 47 17 18 19 48 20 49 21 50 21 51 22 52 24 25 26 27 54 28 55 29 56 29 57 1.8227 1.2627 1.479 1.4777 1.4016 1.3882 1.322 1.4026 1.0314 1.5594 1.5632 1.5624 1.5621 1.5468 1.1089 1.1113 1.5483 1.1105 1.1077 1.5523 1.1064 1.1088 1.5477 1.1091 1.1087 1.5468 1.1088 1.1073 1.5467 1.1075 1.1088 1.1085 1.0995 1.1003 1.1086 1.1101 1.1072 1.434 1.4382 1.4026 1.0936 1.3994 1.0935 1.4229 1.0981 1.4258 1.0951 1.4573 1.1119 1.5095 1.4189 1.4204 1.4092 1.0946 1.4124 1.0964 1.4096 1.0936 1.4082 1.0937 -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 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 13 13 14 5 4 4 23 7 7 7 8 8 9 6 6 6 11 11 30 6 6 6 12 12 32 6 6 6 13 13 34 6 6 6 14 14 36 7 7 7 15 15 38 8 8 8 15 15 40 3 3 3 9 9 42 3 3 3 10 10 44 11 11 11 12 12 46 3 3 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 4 4 21 2 2 5 23 23 25 24 24 27 24 24 28 25 25 29 26 26 29 1 1 27 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 29 29 29 14 16 16 22 23 53 53 8 9 10 9 10 10 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 15 40 41 40 41 41 9 42 43 42 43 43 10 44 45 44 45 45 12 46 47 46 47 47 17 18 18 19 48 48 20 49 49 21 50 50 21 51 51 20 22 22 21 52 52 5 24 24 25 26 26 27 54 54 28 55 55 29 56 56 29 57 57 27 28 28 110.8057 122.9871 122.9825 116.4443 120.7953 120.1411 118.8725 108.3682 110.2281 108.2359 111.6024 110.1526 108.2006 113.8781 109.234 108.2052 110.1852 108.4912 106.5693 113.7959 107.8732 110.9149 108.4253 109.3452 106.1638 113.4112 110.7206 108.821 108.7373 108.076 106.8342 112.6817 109.1598 109.4544 108.5995 109.6088 107.1808 111.1084 110.1622 109.5024 109.4797 110.1351 106.3406 111.4106 109.3674 110.1691 110.1776 109.2894 106.2978 110.8376 108.5388 110.7259 110.1578 109.5562 106.9431 111.1562 110.5194 107.6217 111.3339 109.6874 106.3362 111.0039 109.0154 110.4452 109.0223 110.3747 106.8694 121.4784 121.7221 116.7831 121.1907 120.465 118.3248 121.5458 120.3529 118.0867 121.7156 118.839 119.4431 121.3376 120.3175 118.3388 117.4264 120.3267 122.2458 121.7075 121.9005 116.3917 123.6861 122.051 114.2467 116.9769 124.0296 118.9556 120.9778 118.197 120.8221 120.7683 120.9895 118.1826 118.6504 120.8961 120.4534 118.709 120.8695 120.4171 119.1089 118.9688 121.9188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 22 22 5 5 4 4 53 53 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 7 7 7 38 38 38 39 39 39 8 8 8 40 40 40 41 41 41 3 3 18 18 3 3 17 17 16 16 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 20 20 2 2 5 5 23 23 26 26 23 23 25 25 24 24 54 54 24 24 55 55 25 25 56 56 26 26 57 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 5 5 22 22 23 23 23 23 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 9 42 43 9 42 43 10 44 45 10 44 45 17 18 17 18 23 53 21 52 2 24 2 24 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 15 40 41 15 40 41 15 40 41 3 42 43 3 42 43 3 42 43 3 44 45 3 44 45 3 44 45 12 46 47 12 46 47 12 46 47 11 46 47 11 46 47 11 46 47 19 48 19 48 20 49 20 49 21 50 21 50 21 51 21 51 20 22 20 22 19 22 19 22 4 52 4 52 25 26 25 26 27 54 27 54 28 55 28 55 29 56 29 56 29 57 29 57 1 28 1 28 1 27 1 59.6577 -61.443 -178.5421 -100.5489 138.3503 21.2512 -60.6886 175.1614 59.44 99.5191 -24.6309 -140.3523 -25.3358 156.1848 176.8347 -1.6447 175.8823 0.9614 179.9704 -0.224 -4.3022 177.1354 170.6821 -7.8803 -53.2492 -176.899 67.4621 69.1475 -54.5023 -170.1412 -172.6958 63.6544 -51.9845 52.7486 -67.5928 176.5346 -68.8067 170.8519 54.9793 170.9834 50.642 -65.2305 167.7527 -69.6971 47.4356 -71.7753 50.7749 167.9076 49.5743 172.1245 -70.7428 -169.4135 -48.6718 68.3528 72.2703 -166.988 -49.9634 -49.9714 70.7703 -172.2051 55.8315 -65.6712 177.7136 178.9643 57.4616 -59.1536 -64.7197 173.7777 57.1624 -55.0159 -177.0589 66.4529 65.0143 -57.0287 -173.5169 -179.6483 58.3086 -58.1795 -55.4424 64.6978 -177.9253 -179.0838 -58.9437 58.4332 65.2962 -174.5636 -57.1867 56.8309 -179.4823 -62.0656 -64.2309 59.4559 176.8725 178.9777 -57.3356 60.0811 -54.9139 65.1921 -177.6752 66.987 -172.907 -55.7743 -176.4268 -56.3208 60.8119 54.6432 -65.4587 177.4453 176.2166 56.1147 -60.9813 -67.336 172.5621 55.4661 -178.4856 -0.1159 0.0655 178.4353 178.2809 -3.1317 -0.2664 178.321 0.0813 179.54 -178.3224 1.1363 0.3252 179.4086 -178.2932 0.7902 -0.0333 -179.6644 -179.4888 0.8801 -0.168 179.4555 -179.2691 0.3544 -179.9532 0.2311 0.434 -179.3817 -22.7929 154.9356 155.7958 -26.4757 179.3662 -0.0008 1.5176 -177.8494 -178.9494 -1.8079 -1.263 175.8785 -0.57 179.5605 178.7804 -1.0892 0.0734 179.3042 -177.1467 2.0842 -179.9893 -0.6698 -0.1191 179.2004 -179.765 0.9146 1.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.7292999999997 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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AuxInfo=1/0/N:15,11,12,19,20,25,26,27,28,17,18,7,8,9,10,13,14,22,21,24,29,16,23,6,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,29.1/rA:57ClO1NN2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s6;s7;s8;s3s9;s3s10;s11s12;s3;s16;s16;s17;s18;s19s20;s4s21;s2s5;s23;s24;s24;s25;s26;s1s27s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s22;s5;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6405723 0.0303669 0.0300413 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= 309 309 310 310 310 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 27495 NPrTT= 138242 LenC2= 18083 LenP2D= 55358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.22D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 305 305 305 305 305 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1628.63678930995 -1628.58604954293 0.050739767022 -1628.98965082410 -0.403601281170 -1628.92332594303 0.066324881074 -1629.16992225322 -0.246596310196 -1629.19631758129 -0.026395328064 -1629.20023183404 -0.003914252755 -1629.20159923947 -0.001367405428 -1629.20169192787 -0.000092688402 -1629.20170601938 -0.000014091505 -1629.20169838075 0.000007638630 -1629.20170750648 -0.000009125737 -1629.20170046862 0.000007037866 -1629.20171007326 -0.000009604640 -1629.20171032543 -0.000000252171 -1629.20171032819 -0.000000002758 -1629.20171032855 -0.000000000366 -1629.20171032856 -0.000000000011 -1629.20171032860 -0.000000000036 -1629.20171033 19 1.622974459703e+03 -8.951853103367e+03 3.129779889070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398860 IEndB= 398860 NGot= 939524096 MDV= 939267547 LenX= 939267547 LenY= 939141790 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. -1.92148630e+00 -1.09505823e+00 -1.06662481e+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 17 8 7 7 7 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 0.043840036 -0.003844615 -0.015369826 -0.023491289 0.054898397 0.046123296 -0.000596856 0.011524908 -0.011968523 0.002034356 0.003501232 0.003019245 0.003555953 0.008043309 0.007081603 0.004171754 0.008681792 0.001742235 0.000866249 0.001119156 0.000276250 0.000176796 -0.002848065 0.003370645 -0.001000733 -0.000068881 -0.004916849 0.002868631 0.001178370 -0.003806705 -0.000791806 0.004423849 -0.007191704 -0.006524030 -0.003883404 0.002408342 0.001183605 -0.013248990 0.007148164 0.003175366 -0.005704538 0.014162614 -0.005592731 -0.000732697 -0.003908915 -0.017134587 -0.008742559 0.008896605 -0.004959152 -0.003508603 -0.003119477 0.001146934 0.005154019 0.003746695 0.000438726 -0.003494904 -0.003611831 0.003031561 0.010026053 0.007334178 0.019500274 -0.002781336 -0.007925533 -0.017936642 -0.000517580 0.004835284 0.016570391 -0.058780842 -0.048046545 -0.011731745 0.002126689 0.003600151 -0.002667853 0.007154103 -0.002943578 -0.002519537 -0.006647097 0.003803104 -0.000234732 0.006402303 -0.004703170 0.003012000 -0.005752359 0.003981251 -0.021207113 0.001188464 0.007673515 0.002836750 -0.000737740 -0.000025089 -0.001681112 0.001323514 0.002011139 -0.000107336 0.002378319 0.000042641 -0.001024067 -0.000581646 0.001199015 0.001104514 -0.002119591 0.000389003 0.001687695 0.000585110 0.000673190 0.001398731 -0.001304745 -0.000843405 -0.002734455 0.000775080 0.001662966 -0.000323549 -0.001327983 -0.000435065 -0.000014933 0.000660400 -0.000774977 -0.000799816 -0.000502187 0.000701232 -0.000445719 -0.000483194 -0.001121923 0.002777234 0.001546178 -0.002656300 -0.005284836 0.005108738 0.005126959 -0.007420778 -0.004404487 -0.003365086 0.002479076 0.001849662 -0.002456146 0.000697009 0.001589883 0.001795301 -0.001091270 -0.000521652 -0.000955683 0.001424423 -0.001883257 -0.001920790 0.002216763 0.001486082 0.000851112 0.002337536 -0.002942464 -0.003610203 0.001486992 -0.000822620 -0.001358857 0.006104985 -0.002098632 -0.004117404 0.003358592 -0.001574925 -0.002538879 -0.001137018 0.001214194 -0.000334211 -0.000851139 -0.001607688 0.001688274 0.001602411 0.000979211 -0.001720864 0.002219490 -0.001449729 0.000403532 0.058780842 0.010262582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1629.22148278557 -1629.22340871599 -0.001925930428 -1629.22340275289 0.000005963104 -1629.22341298180 -0.000010228914 -1629.22341783701 -0.000004855205 -1629.22379245656 -0.000374619549 -1629.22380311661 -0.000010660051 -1629.22380171124 0.000001405370 -1629.22380325492 -0.000001543680 -1629.22380330089 -0.000000045968 -1629.22380330341 -0.000000002526 -1629.22380330387 -0.000000000454 -1629.22380330398 -0.000000000110 -1629.22380330 13 1.621937212061e+03 -8.857656217770e+03 3.083198813549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398860 IEndB= 398860 NGot= 939524096 MDV= 939267547 LenX= 939267547 LenY= 939141790 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708013 -18.731094 -14.060337 -14.030667 -14.025395 -10.001962 -9.976805 -9.953302 -9.938466 -9.938221 -9.936282 -9.932958 -9.932634 -9.930839 -9.927666 -9.922591 -9.917390 -9.908167 -9.906842 -9.901724 -9.900826 -9.900672 -9.900446 -9.900149 -9.896633 -9.896051 -9.893760 -9.893668 -9.893584 -9.187031 -7.012765 -6.999140 -6.998672 -0.957520 -0.910909 -0.876025 -0.817878 -0.788527 -0.774820 -0.767609 -0.756766 -0.715711 -0.699959 -0.698961 -0.691088 -0.677631 -0.673099 -0.671630 -0.634692 -0.601152 -0.585511 -0.576494 -0.572613 -0.557365 -0.550114 -0.544532 -0.538198 -0.527778 -0.510821 -0.494753 -0.490462 -0.471186 -0.464120 -0.439924 -0.435418 -0.428556 -0.426458 -0.422500 -0.411431 -0.406419 -0.401922 -0.400458 -0.396866 -0.394144 -0.390091 -0.386160 -0.377127 -0.376069 -0.371593 -0.359774 -0.358673 -0.356158 -0.352010 -0.339272 -0.335842 -0.334598 -0.331904 -0.326937 -0.325017 -0.322399 -0.315908 -0.311980 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0.392478 0.398191 0.399321 0.405359 0.410604 0.410986 0.412639 0.415905 0.423333 0.428946 0.434235 0.434705 0.438854 0.440044 0.444279 0.454210 0.458032 0.469843 0.475104 0.478077 0.482492 0.488618 0.504432 0.507248 0.507606 0.511067 0.516464 0.524600 0.528995 0.544889 0.549421 0.560712 0.565949 0.577063 0.587247 0.593855 0.603021 0.606864 0.610519 0.618672 0.623136 0.634559 0.637219 0.652040 0.663032 0.676630 0.683049 0.687654 0.695770 0.716363 0.719311 0.736615 0.737824 0.752437 0.761669 0.767488 0.788080 0.800734 0.807728 0.818038 0.831757 0.850173 0.858119 0.864055 0.890279 0.897888 0.907687 0.925593 0.928986 0.939400 0.948832 0.953345 0.954905 0.960013 0.963817 0.976906 0.979850 0.994745 1.011836 1.023684 1.031390 1.033464 1.044753 1.048920 1.053026 1.069997 1.079579 1.094798 1.104299 1.106384 1.115591 1.125385 1.134976 1.141153 1.149149 1.156126 1.164762 1.170399 1.178678 1.183923 1.201503 1.215868 1.220949 1.237405 1.255362 1.267404 1.292094 1.301761 1.324010 1.338171 1.375432 1.391505 1.421065 1.430284 1.443071 1.463376 1.480037 1.532971 1.541201 1.566558 1.692682 5.869926 5.901332 5.904501 8.798470 22.251391 22.296549 22.450602 22.474728 22.535441 22.549409 22.553533 22.556671 22.576382 22.598153 22.600087 22.609159 22.617327 22.638205 22.668412 22.672808 22.673715 22.679714 22.690151 22.694947 22.701357 22.747217 22.759436 22.789874 31.438600 31.544542 31.554977 41.561746 217.699700 137.016890 29.117477 22.045036 22.046787 22.046755 15.956861 15.956718 15.957446 15.957462 15.953799 15.957431 15.954513 15.954493 15.954843 15.954746 15.954502 15.960143 15.954766 15.954373 15.954536 15.956550 15.954396 15.956504 15.954278 15.957424 15.958044 15.958957 15.957742 15.957083 21.398079 20.479083 20.497451 20.497638 2.242852 2.391568 1.772476 1.870463 1.849752 1.676230 1.807707 1.785679 1.463880 1.433771 1.619478 1.828700 1.781191 1.582227 1.459507 1.594216 1.652138 1.384604 1.689002 1.489268 1.533483 1.400112 1.481077 1.560680 1.500873 1.350658 1.205026 1.220496 1.384032 1.203227 1.526433 1.393078 1.049721 1.371171 1.333995 1.063574 1.384988 1.337759 1.161855 1.202143 1.086314 1.170367 1.368512 1.198053 1.369746 1.182350 1.456903 1.240718 1.796643 1.233380 1.271428 1.661908 1.185845 1.315624 1.521336 1.457386 1.329159 1.280478 1.366345 1.215461 1.196837 1.322132 1.540313 1.466220 2.378489 1.339686 1.351670 1.366854 1.407052 1.160626 1.820214 1.811625 1.137569 1.717453 2.389204 1.722806 1.732159 1.522503 1.595922 1.370123 2.656379 1.917858 1.806619 1.419717 1.189925 1.215095 1.091425 1.228794 1.603643 1.365908 1.665319 1.458952 1.323047 1.161461 1.249344 1.357260 1.262663 1.253261 1.181597 1.290515 1.202583 1.414868 1.300368 1.294115 1.187022 1.365572 1.419292 1.715915 1.294918 1.360936 1.290845 1.442471 1.460631 1.409498 1.297707 1.311578 1.353428 1.266455 1.219294 1.252581 1.276681 1.041048 1.423777 1.380726 1.425706 1.277222 1.251651 1.211980 1.355415 1.818180 1.647465 1.536875 1.300263 1.486743 1.456997 1.279261 1.401269 1.584062 1.533331 1.721117 1.478658 1.407107 1.568750 1.828772 1.523270 1.325072 1.730333 1.624153 1.478219 1.500468 1.747524 1.484202 1.986338 1.744755 1.700618 1.790604 1.803603 1.839493 1.619798 1.809188 1.880824 1.690998 1.735269 1.675802 1.863715 1.852883 1.691355 2.041208 1.920142 2.110334 2.091796 2.013436 2.025966 2.192332 1.908315 2.063191 1.844637 1.894843 2.268659 2.377493 2.451607 2.117684 2.290544 2.115914 2.240236 2.263899 2.114419 2.082543 1.809610 2.115461 2.347124 1.890289 2.292372 2.725305 2.646009 2.120636 2.252143 1.943730 2.116720 2.045047 2.101499 2.155224 2.207697 2.673751 2.826227 2.183567 2.078633 2.462620 2.874764 2.189778 2.378997 2.207241 2.445594 3.182204 2.329939 2.447358 2.425109 2.232003 1.771310 2.512007 2.279894 2.206111 2.662172 2.108561 2.417740 2.254028 2.637942 2.775564 2.816083 2.727434 2.646446 2.680433 2.662206 2.917540 2.865557 2.901831 2.916968 2.851202 2.930663 2.951329 2.947829 2.988420 2.968297 2.928993 2.941199 3.003533 2.986672 2.977485 3.098710 2.978040 2.869540 3.042613 3.089135 2.766007 2.862820 2.932256 2.697142 2.804414 2.718354 2.735543 2.936937 2.754436 2.763487 2.691091 2.569506 2.802455 2.769721 2.827917 2.757397 2.758539 2.698355 2.723294 2.881454 2.798102 2.791332 2.716835 3.343990 3.039149 2.892714 2.925724 2.930347 2.975694 2.936778 2.980510 3.142047 3.951085 3.946236 5.145415 16.519057 16.515020 16.580729 34.858297 57.410904 57.412561 57.420153 57.409051 57.411863 57.413189 57.407686 57.401291 57.407350 57.409473 57.398466 57.407925 57.405660 57.390160 57.387013 57.386978 57.375335 57.396376 57.391032 57.391864 57.386226 57.400583 57.382524 57.381706 80.093226 80.048657 80.068822 105.844894 561.915289 1.621937212061D+03 PT16629.599S 2018-03-28T06:35:47.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74381 1.22405 0.97429 1.01004 1.08696 0.92499 1.78539 1.80300 1.80066 0.22816 0.22714 0.22742 0.70888 0.92855 0.89769 0.57077 0.95348 0.91159 1.13246 0.85920 0.97822 0.82591 1.29429 1.07837 1.03392 0.39394 0.27783 0.28394 1.15931 0.83090 0.82391 0.77421 0.92480 1.05137 1.05777 0.03472 0.22689 0.22491 1.15983 0.83016 0.89713 0.76165 0.84335 1.04517 1.00011 -0.04436 0.19815 0.24834 1.15926 0.83104 0.83816 0.72180 0.92286 1.06270 1.09226 0.12827 0.28607 0.35999 1.17435 0.81400 0.72165 0.49435 0.85879 0.85892 0.86125 -0.10432 -0.12199 -0.10931 1.17429 0.81412 0.72154 0.65594 0.89772 0.88382 0.88225 0.18017 0.17040 0.13431 1.17427 0.81415 0.71996 0.65518 0.86734 0.91515 0.88716 0.08530 0.23682 0.16262 1.17425 0.81412 0.72001 0.65624 0.91205 0.87958 0.88455 0.21306 0.10117 0.15631 1.17427 0.81410 0.72086 0.66077 0.90197 0.88001 0.88858 0.19264 0.14973 0.12650 1.17427 0.81423 0.72120 0.62944 0.86387 0.91532 0.88845 0.06313 0.19410 0.15595 1.17427 0.81422 0.72151 0.63111 0.89425 0.88882 0.88348 0.14610 0.15677 0.11258 1.17430 0.81413 0.72669 0.68041 0.86543 0.89862 0.86965 0.17567 0.13510 0.16768 1.17430 0.81414 0.72641 0.67914 0.91809 0.83087 0.88563 0.21132 0.12870 0.13654 1.17428 0.81426 0.72384 0.61524 0.88489 0.88952 0.88866 0.13122 0.14367 0.12486 1.17441 0.81402 0.76884 0.31151 0.84358 0.87301 0.85614 -0.09095 -0.02217 -0.01696 1.17427 0.81406 0.74488 0.52326 0.92717 0.86424 0.86327 0.08853 0.18926 0.17698 1.17428 0.81403 0.74594 0.52813 0.91943 0.86656 0.86519 0.04205 0.18527 0.21223 1.17436 0.81397 0.75024 0.55630 0.92505 0.85319 0.84905 0.12322 0.17662 0.21137 1.17436 0.81394 0.75137 0.57854 0.93197 0.85232 0.83776 0.12469 0.18273 0.16322 1.17430 0.81400 0.75501 0.39438 0.89379 0.87329 0.86575 -0.10473 -0.07815 -0.05844 1.17435 0.81408 0.76509 0.51167 0.90968 0.85365 0.84671 0.08460 0.19929 0.24776 1.17444 0.81397 0.78950 0.23635 0.90358 0.81694 0.80499 0.12924 0.09073 0.12703 1.17430 0.81390 0.75463 0.42012 0.90431 0.87864 0.84664 -0.06274 -0.03915 0.04827 1.17438 0.81401 0.75518 0.54396 0.91228 0.87625 0.83325 0.10836 0.18877 0.15815 1.17437 0.81403 0.75415 0.53450 0.90549 0.87230 0.84796 0.06305 0.18150 0.22165 1.17436 0.81407 0.75400 0.49735 0.90560 0.86997 0.85472 0.01701 0.11451 0.20042 1.17436 0.81407 0.75365 0.49672 0.91941 0.87578 0.83514 0.07875 0.15124 0.10381 1.17439 0.81399 0.75725 0.59689 0.80113 0.91864 0.87610 -0.03121 0.10027 0.13157 0.51624 0.27394 0.51504 0.28330 0.51516 0.27620 0.51911 0.27611 0.51507 0.27608 0.51340 0.24869 0.51316 0.25297 0.51417 0.27784 0.51671 0.27540 0.51537 0.28599 0.51543 0.28436 0.51638 0.28409 0.51369 0.25310 0.51513 0.27791 0.51468 0.27666 0.51413 0.24687 0.51454 0.29339 0.51635 0.27758 0.52069 0.26775 0.52001 0.26407 0.51987 0.25881 0.51120 0.20949 0.51736 0.27099 0.49363 0.21336 0.51450 0.22611 0.51559 0.22462 0.51320 0.22703 0.51338 0.22704 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Cl O N N N 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 -0.006887 -0.158096 -0.108789 0.060484 -0.402398 0.552309 -0.514552 -0.517960 -0.511365 -0.509433 -0.419949 -0.423112 -0.507671 -0.505149 -0.390429 0.488573 -0.365931 -0.353120 -0.433375 -0.410906 0.470802 -0.406889 0.113240 0.261073 -0.364594 -0.368999 -0.202004 -0.202927 -0.139018 0.209821 0.201664 0.208636 0.204783 0.208852 0.237916 0.233875 0.207982 0.207890 0.198642 0.200210 0.199526 0.233209 0.206958 0.208664 0.239003 0.192070 0.206076 0.211556 0.215922 0.221319 0.279308 0.211651 0.293015 0.259393 0.259786 0.259764 0.259582 0.00000 -10.00196 -9.97680 -9.95330 -9.93847 -9.93822 -9.93628 -9.93296 -9.93263 -9.93084 -9.92767 -9.92259 -9.91739 -9.90817 -9.90684 -9.90172 -9.90083 -9.90067 -9.90045 -9.90015 -9.89663 -9.89605 -9.89376 -9.89367 -9.89358 -9.18703 -7.01277 -6.99914 -6.99867 -0.95752 -0.91091 -0.87602 -0.81788 -0.78853 -0.77482 -0.76761 -0.75677 -0.71571 -0.69996 -0.69896 -0.69109 -0.67763 -0.67310 -0.67163 -0.63469 -0.60115 -0.58551 -0.57649 -0.57261 -0.55737 -0.55011 -0.54453 -0.53820 -0.52778 -0.51082 -0.49475 -0.49046 -0.47119 -0.46412 -0.43992 -0.43542 -0.42856 -0.42646 -0.42250 -0.41143 -0.40642 -0.40192 -0.40046 -0.39687 -0.39414 -0.39009 -0.38616 -0.37713 -0.37607 -0.37159 -0.35977 -0.35867 -0.35616 -0.35201 -0.33927 -0.33584 -0.33460 -0.33190 -0.32694 -0.32502 -0.32240 -0.31591 -0.31198 -0.30390 -0.29833 -0.29541 -0.29079 -0.28818 -0.27339 -0.27161 -0.26485 -0.25905 -0.25455 -0.24795 -0.23076 -0.22637 -0.22555 -0.20963 -0.19935 -0.16016 -0.08473 -0.05991 -0.05664 -0.03496 -0.01908 0.00444 0.01828 0.04820 0.06341 0.07147 0.07695 0.08115 0.08580 0.08716 0.09323 0.09771 0.09936 0.10141 0.10377 0.10791 0.11373 0.11924 0.12182 0.12535 0.13108 0.13154 0.13676 0.14067 0.14570 0.14593 0.14633 0.15423 0.15607 0.16518 0.16907 0.17429 0.17697 0.18017 0.18219 0.18427 0.18807 0.19021 0.19152 0.19438 0.19767 0.19868 0.20320 0.20899 0.21423 0.21693 0.22464 0.22813 0.23344 0.24560 0.24944 0.25362 0.25578 0.26222 0.26850 0.27459 0.27657 0.27956 0.28485 0.28686 0.29027 0.29146 0.29469 0.29937 0.30233 0.30845 0.31476 0.31818 0.32391 0.32472 0.33188 0.33637 0.33760 0.34017 0.34317 0.34812 0.34957 0.35607 0.36035 0.36632 0.36792 0.37359 0.37576 0.38259 0.38526 0.38814 0.39048 0.39248 0.39819 0.39932 0.40536 0.41060 0.41099 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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 Cl O N N N 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 -0.051265 -0.233823 -0.133643 0.045960 -0.411130 0.508852 -0.498287 -0.500240 -0.489928 -0.494349 -0.412391 -0.416172 -0.464638 -0.486304 -0.386944 0.475903 -0.382064 -0.355644 -0.406484 -0.396903 0.470212 -0.397355 0.169736 0.272508 -0.343559 -0.348118 -0.207773 -0.220597 -0.093329 0.206638 0.195868 0.199985 0.201226 0.208962 0.222382 0.227555 0.203942 0.205600 0.198396 0.199281 0.197398 0.225387 0.211621 0.221166 0.235612 0.187757 0.206269 0.213130 0.220456 0.216269 0.276343 0.197871 0.281876 0.279816 0.229900 0.259876 0.257189 0.00000 -2.67380167e+00 -1.52711098e+00 -6.80230380e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7961 -3.8815 -1.7290 8.0152 -169.7246 -173.0459 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-0.000012620 0.000002824 0.000008345 0.000041480 -0.000000170 -0.000012384 0.000000405 -0.000002309 -0.000004730 -0.000005398 -0.000009100 -0.000005156 -0.000002260 -0.000005785 0.000001083 0.000000109 0.000000518 -0.000001325 -0.000018838 -0.000006154 -0.000000464 -0.000003142 0.000000044 -0.000003310 0.000004986 0.000002495 -0.000000183 -0.000009311 0.000007712 0.000003694 0.000007224 -0.000009109 0.000023062 -0.000007821 0.000001915 0.000003114 -0.000000712 0.000003593 -0.000000548 0.000012859 -0.000001517 -0.000005155 0.000000693 0.000008064 0.000005225 -0.000007378 0.000003772 0.000002384 381.7292999999997 AuxInfo=1/0/N:15,11,12,19,20,25,26,27,28,17,18,7,8,9,10,13,14,22,21,24,29,16,23,6,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,29.1/rA:57ClO1NN2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s6;s7;s8;s3s9;s3s10;s11s12;s3;s16;s16;s17;s18;s19s20;s4s21;s2s5;s23;s24;s24;s25;s26;s1s27s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s22;s5;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000286044 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C24H28ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 381.7292999999997 0 1 AuxInfo=1/0/N:15,11,12,19,20,25,26,27,28,17,18,7,8,9,10,13,14,22,21,24,29,16,23,6,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,29.1/rA:57ClO1NN2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s6;s7;s8;s3s9;s3s10;s11s12;s3;s16;s16;s17;s18;s19s20;s4s21;s2s5;s23;s24;s24;s25;s26;s1s27s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s22;s5;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11905.inp" -scrdir="/scratch/" chk=000286044-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 000286044 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 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 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| 0.000524 0.000121 0.074171 0.022748 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.027900e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2523.2963618365 354 820 354 109 109 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 57 57 57 1.00e+00 60 F C24H28ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.7292999999997 AuxInfo=1/0/N:15,11,12,19,20,25,26,27,28,17,18,7,8,9,10,13,14,22,21,24,29,16,23,6,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,29.1/rA:57ClO1NN2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s6;s7;s8;s3s9;s3s10;s11s12;s3;s16;s16;s17;s18;s19s20;s4s21;s2s5;s23;s24;s24;s25;s26;s1s27s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s22;s5;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6405723 0.0303669 0.0300413 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= 27495 NPrTT= 138242 LenC2= 18083 LenP2D= 55358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.22D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 305 305 305 305 306 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1628.67118397949 -1628.68884303460 -0.017659055115 -1628.30547250651 0.383370528089 -1628.90148816750 -0.596015660984 -1629.09212842704 -0.190640259538 -1629.14527593079 -0.053147503750 -1629.21621593880 -0.070940008016 -1629.22107281776 -0.004856878957 -1629.22270666712 -0.001633849361 -1629.22332936097 -0.000622693853 -1629.22339657442 -0.000067213448 -1629.22341095769 -0.000014383271 -1629.22369289083 -0.000281933137 -1629.22370140722 -0.000008516390 -1629.22369360973 0.000007797491 -1629.22370694265 -0.000013332925 -1629.22370718676 -0.000000244106 -1629.22370719729 -0.000000010532 -1629.22370719843 -0.000000001143 -1629.22370719858 -0.000000000151 -1629.22370719857 0.000000000013 -1629.22370719859 -0.000000000016 -1629.22370720 22 1.621937624202e+03 -8.857656249153e+03 3.083198555916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 399448 IEndB= 399448 NGot= 939524096 MDV= 939266959 LenX= 939266959 LenY= 939141202 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523168 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= 550000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.67D-14 1.00D-09 XBig12= 2.22D+03 3.75D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.67D-14 1.00D-09 XBig12= 7.15D+02 7.61D+00. 171 vectors produced by pass 2 Test12= 2.67D-14 1.00D-09 XBig12= 1.44D+00 1.25D-01. 171 vectors produced by pass 3 Test12= 2.67D-14 1.00D-09 XBig12= 1.27D-03 5.40D-03. 106 vectors produced by pass 4 Test12= 2.67D-14 1.00D-09 XBig12= 2.54D-07 3.41D-05. 12 vectors produced by pass 5 Test12= 2.67D-14 1.00D-09 XBig12= 2.64D-11 4.53D-07. 2 vectors produced by pass 6 Test12= 2.67D-14 1.00D-09 XBig12= 5.32D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 804 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 379.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 702.853 -29.855 249.794 -25.813 -27.137 186.558 1106.799 -105.445 528.248 -65.663 -98.779 333.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9687.400S 2018-03-28T07:16:33.000+02:00 -100.70802 -18.73109 -14.06034 -14.03067 -14.02542 -10.00196 -9.97680 -9.95332 -9.93847 -9.93823 -9.93629 -9.93295 -9.93263 -9.93083 -9.92766 -9.92259 -9.91737 -9.90817 -9.90685 -9.90174 -9.90083 -9.90068 -9.90043 -9.90016 -9.89661 -9.89604 -9.89374 -9.89365 -9.89357 -9.18703 -7.01277 -6.99914 -6.99868 -0.95752 -0.91091 -0.87604 -0.81788 -0.78853 -0.77481 -0.76760 -0.75676 -0.71570 -0.69996 -0.69896 -0.69109 -0.67763 -0.67310 -0.67164 -0.63470 -0.60115 -0.58551 -0.57649 -0.57261 -0.55737 -0.55011 -0.54454 -0.53820 -0.52778 -0.51082 -0.49475 -0.49046 -0.47119 -0.46412 -0.43992 -0.43542 -0.42852 -0.42646 -0.42250 -0.41142 -0.40642 -0.40193 -0.40046 -0.39686 -0.39415 -0.39009 -0.38616 -0.37713 -0.37607 -0.37159 -0.35977 -0.35867 -0.35616 -0.35202 -0.33928 -0.33584 -0.33461 -0.33191 -0.32694 -0.32502 -0.32240 -0.31591 -0.31198 -0.30390 -0.29833 -0.29541 -0.29080 -0.28818 -0.27339 -0.27161 -0.26486 -0.25904 -0.25455 -0.24795 -0.23076 -0.22637 -0.22555 -0.20963 -0.19935 -0.16017 -0.08473 -0.05990 -0.05663 -0.03496 -0.01908 0.00443 0.01827 0.04819 0.06341 0.07148 0.07695 0.08115 0.08580 0.08715 0.09323 0.09772 0.09936 0.10141 0.10377 0.10791 0.11372 0.11925 0.12183 0.12534 0.13108 0.13153 0.13676 0.14067 0.14570 0.14594 0.14633 0.15423 0.15606 0.16518 0.16907 0.17429 0.17696 0.18018 0.18220 0.18427 0.18808 0.19021 0.19151 0.19437 0.19767 0.19868 0.20320 0.20900 0.21422 0.21693 0.22464 0.22813 0.23344 0.24559 0.24944 0.25361 0.25586 0.26223 0.26850 0.27459 0.27657 0.27956 0.28487 0.28688 0.29027 0.29149 0.29468 0.29937 0.30233 0.30842 0.31475 0.31817 0.32388 0.32469 0.33188 0.33637 0.33761 0.34017 0.34320 0.34812 0.34957 0.35607 0.36032 0.36631 0.36790 0.37355 0.37577 0.38258 0.38528 0.38812 0.39046 0.39248 0.39818 0.39933 0.40538 0.41060 0.41096 0.41259 0.41588 0.42334 0.42895 0.43422 0.43473 0.43885 0.44005 0.44426 0.45422 0.45801 0.46980 0.47511 0.47808 0.48248 0.48861 0.50440 0.50724 0.50760 0.51106 0.51646 0.52460 0.52899 0.54488 0.54942 0.56074 0.56596 0.57705 0.58724 0.59384 0.60300 0.60686 0.61052 0.61862 0.62314 0.63454 0.63721 0.65204 0.66304 0.67662 0.68306 0.68766 0.69577 0.71644 0.71931 0.73661 0.73780 0.75243 0.76166 0.76747 0.78811 0.80078 0.80777 0.81804 0.83175 0.85017 0.85813 0.86404 0.89028 0.89790 0.90773 0.92558 0.92898 0.93945 0.94885 0.95334 0.95493 0.96003 0.96381 0.97689 0.97986 0.99474 1.01183 1.02364 1.03137 1.03341 1.04474 1.04889 1.05298 1.07002 1.07959 1.09480 1.10431 1.10639 1.11558 1.12539 1.13497 1.14117 1.14916 1.15612 1.16476 1.17041 1.17870 1.18392 1.20150 1.21587 1.22097 1.23739 1.25536 1.26742 1.29209 1.30174 1.32403 1.33818 1.37543 1.39152 1.42108 1.43031 1.44307 1.46338 1.48001 1.53295 1.54118 1.56655 1.69267 5.86991 5.90132 5.90450 8.79846 22.25140 22.29654 22.45061 22.47473 22.53543 22.54941 22.55354 22.55668 22.57637 22.59815 22.60008 22.60916 22.61733 22.63821 22.66842 22.67280 22.67372 22.67972 22.69016 22.69495 22.70137 22.74721 22.75944 22.78986 31.43859 31.54454 31.55495 41.56175 217.69969 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Cl O N N N 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 -0.051228 -0.233845 -0.133693 0.045992 -0.411120 0.510553 -0.498836 -0.500955 -0.490357 -0.494567 -0.412509 -0.416133 -0.464551 -0.486400 -0.386717 0.475801 -0.382081 -0.355550 -0.406543 -0.396850 0.470151 -0.397455 0.169769 0.272592 -0.343661 -0.348086 -0.207691 -0.220545 -0.093440 0.206666 0.195888 0.200063 0.201285 0.208934 0.222319 0.227571 0.203968 0.205627 0.198410 0.199286 0.197403 0.225376 0.211639 0.221143 0.235707 0.187710 0.206209 0.213158 0.220467 0.216303 0.276325 0.197893 0.281892 0.279834 0.229871 0.259842 0.257164 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 29 Cl O N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.051228 -0.233845 -0.133693 0.045992 -0.129228 0.510553 -0.096282 -0.099608 -0.059103 -0.063027 -0.008472 -0.019444 -0.027536 -0.029550 0.007202 0.475801 -0.168922 -0.135082 -0.190240 -0.120525 0.470151 -0.199562 0.169769 0.272592 -0.063827 -0.118215 0.052151 0.036619 -0.093440 0.00000 2.68594275e+00 -1.35815137e+00 9.40095760e-01 7.02852508e+02 -2.98547859e+01 2.49793528e+02 -2.58125612e+01 -2.71368466e+01 1.86558349e+02 -22.7359 -1.4437 -0.0014 0.0005 0.0020 2.0337 8.5838 14.0216 21.2607 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.5555 12.7296 21.2221 25.5577 40.4999 51.2927 71.5948 79.4679 85.4172 107.6818 120.9580 137.4833 179.9682 189.4139 195.7666 222.5767 233.4449 261.3103 269.7390 277.0629 297.6998 306.6573 318.2134 340.6907 376.4133 386.8088 400.0358 408.5973 410.5602 417.1970 424.9095 427.1102 448.1571 456.0673 465.7111 485.0827 493.3750 512.8003 522.1601 540.2999 570.3851 601.5940 611.9687 625.1220 634.2804 669.9835 671.0064 705.8006 709.3087 733.9418 737.0360 781.2834 793.8029 803.1374 815.2143 822.0207 824.7602 829.3806 843.7092 849.9120 871.1196 895.7507 899.8026 919.9588 923.3992 926.7348 928.5542 949.6206 952.3850 982.3134 982.7792 983.8704 993.3907 998.6658 999.5879 1003.2134 1017.4366 1020.7206 1028.3441 1058.5503 1073.0871 1089.1516 1100.6001 1107.0939 1108.3158 1121.2334 1126.6395 1135.9456 1148.5771 1171.4628 1184.2257 1185.3097 1194.9198 1200.4631 1233.1067 1239.3476 1242.9175 1251.6226 1256.1027 1265.8462 1275.5789 1292.9684 1304.3662 1313.9046 1320.0717 1324.4682 1333.4475 1335.9075 1338.1788 1338.8506 1343.5567 1352.3602 1357.4523 1362.8595 1365.7956 1370.7234 1392.8772 1407.4035 1447.0032 1448.1973 1454.2443 1463.9025 1464.6498 1470.6904 1472.9747 1477.1983 1482.8574 1486.4956 1499.4720 1504.5719 1524.6970 1543.3386 1571.6136 1582.3113 1596.1230 1614.5791 1629.3795 2941.5335 2950.9270 2961.9938 2964.8426 2967.0583 2972.4649 2974.4158 2977.4316 2978.9896 2985.8237 3010.9867 3023.2286 3026.8543 3028.8362 3030.2049 3039.6694 3045.4036 3091.3532 3102.6296 3111.3207 3126.6893 3145.5697 3156.8889 3159.8665 3167.7511 3169.8996 3176.5387 3377.7885 4.8209 7.0930 5.3612 5.8797 3.8543 4.9151 4.8544 4.3207 7.3580 5.5639 4.8484 3.2231 4.7234 4.4780 5.6650 2.7647 4.1538 3.4274 2.5022 4.5113 4.2058 5.8213 3.7124 2.1850 2.9444 2.5173 2.1765 2.9016 2.9810 3.4055 4.9046 2.8241 2.3371 3.2083 3.6861 4.1765 3.1155 4.5492 2.2685 2.1982 3.2804 2.2227 1.6365 3.2538 6.5872 4.7599 3.0717 4.8483 6.6136 3.5280 3.5142 1.4708 1.5571 1.3935 2.1666 1.9179 1.5735 2.7064 1.8581 1.5153 2.4238 5.2721 2.5456 1.9219 1.4432 1.5080 2.4364 1.3740 1.4659 2.1751 1.3932 1.3825 2.8733 3.5046 2.0117 1.6897 2.3899 6.6845 1.9638 1.9021 2.7519 1.5761 1.7000 1.8596 1.4833 2.4480 2.6132 1.5294 1.8378 1.5429 1.1367 1.5180 1.6239 1.1513 1.4753 2.8730 1.4969 1.4103 1.5714 1.3059 1.3362 1.2583 1.4796 1.4760 1.4138 1.4002 1.4536 1.6984 1.4189 1.3948 1.4991 1.4848 1.4298 1.3245 4.2701 3.7450 3.9617 2.3957 1.5234 2.0039 1.0885 1.0869 1.0911 2.2880 1.0845 1.0860 1.0885 1.0911 1.1034 1.8422 3.1691 6.4790 7.6992 5.4504 6.2009 8.0202 6.4085 1.0861 1.0607 1.0627 1.0627 1.0604 1.0633 1.0633 1.0666 1.0712 1.0671 1.0979 1.0954 1.0950 1.1007 1.1011 1.1020 1.1000 1.0918 1.0919 1.0891 1.0896 1.0872 1.0887 1.0923 1.0955 1.0953 1.0973 1.0750 0.0006 0.0007 0.0014 0.0023 0.0037 0.0076 0.0147 0.0161 0.0316 0.0380 0.0418 0.0359 0.0901 0.0947 0.1279 0.0807 0.1334 0.1379 0.1073 0.2040 0.2196 0.3225 0.2215 0.1494 0.2458 0.2219 0.2052 0.2854 0.2961 0.3492 0.5217 0.3035 0.2766 0.3932 0.4710 0.5790 0.4468 0.7048 0.3644 0.3781 0.6288 0.4739 0.3611 0.7492 1.5614 1.2589 0.8148 1.4230 1.9605 1.1197 1.1247 0.5290 0.5781 0.5296 0.8483 0.7635 0.6306 1.0968 0.7793 0.6449 1.0837 2.4923 1.2143 0.9583 0.7250 0.7631 1.2377 0.7300 0.7834 1.2366 0.7928 0.7885 1.6706 2.0594 1.1843 1.0019 1.4576 4.1033 1.2235 1.2558 1.8670 1.1016 1.2132 1.3429 1.0735 1.8132 1.9543 1.1627 1.4284 1.2475 0.9392 1.2566 1.3661 0.9775 1.3217 2.6000 1.3625 1.3017 1.4608 1.2329 1.2809 1.2394 1.4832 1.5013 1.4515 1.4472 1.5229 1.7858 1.4970 1.4731 1.5944 1.5999 1.5523 1.4495 4.6931 4.1458 4.5285 2.7958 1.8794 2.4762 1.3563 1.3724 1.3791 2.9157 1.3864 1.3963 1.4102 1.4205 1.4617 2.4571 4.3407 9.0924 11.2044 8.0402 9.3076 12.3184 10.0242 5.5369 5.4418 5.4932 5.5039 5.4999 5.5350 5.5427 5.5713 5.6008 5.6051 5.8643 5.8987 5.9109 5.9496 5.9571 5.9989 6.0108 6.1474 6.1928 6.2115 6.2761 6.3379 6.3928 6.4260 6.4767 6.4844 6.5238 7.2265 0.3227 1.2226 0.1462 0.3230 0.5721 1.2627 0.3499 1.8203 8.7022 0.4857 0.1293 0.5383 3.4809 1.2762 10.6780 4.9404 12.6805 6.3522 0.1324 11.2158 0.9931 3.4190 8.9126 1.0830 1.8228 2.1514 2.5129 0.7959 1.5536 6.8607 0.5875 0.5057 16.4133 1.1016 13.1352 5.1631 6.3506 23.9886 23.9403 9.0027 2.2004 13.0799 59.2842 14.6085 0.6955 17.8645 1.6558 2.9672 7.0046 1.4880 17.8625 0.7082 2.3136 8.2068 0.9420 38.7629 22.5444 22.1584 9.8523 38.3553 2.6910 76.0843 1.2049 14.8039 21.1522 12.0193 54.0400 0.3413 14.9111 41.7318 2.2135 4.5955 7.2091 21.4624 28.6639 30.7277 12.0171 29.2219 16.8469 1.5049 54.1551 15.1843 17.6836 34.0879 58.1862 31.2901 68.8059 5.6821 1.5771 18.3287 39.0353 36.2812 10.1143 129.9007 188.6623 199.2187 98.3051 6.4683 24.5377 1.1630 3.9008 2.4486 4.2322 3.0342 9.8097 2.1905 11.9666 14.0241 4.3501 23.9782 4.9346 12.3451 4.4780 24.6071 19.8809 18.7649 5.9023 141.8259 9.3333 24.0187 2.3290 9.5940 10.4758 169.5337 31.0426 1.8613 17.7053 4.9412 29.2045 393.3095 186.3952 34.4302 89.8959 131.3833 82.3514 295.2509 551.4077 75.7965 21.6071 20.8699 41.9310 50.4012 24.6194 25.5203 32.5120 42.6147 67.7718 40.9306 77.2987 83.5077 83.5083 16.1716 128.1330 96.4764 19.2588 21.5112 11.6131 16.6715 7.4729 0.3024 30.8381 20.6735 3.7453 4.0063 35.8427 17 8 7 7 7 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 0.04 0.03 0.02 0.05 0.05 0.08 0.02 -0.11 -0.06 0.04 -0.01 -0.01 0.04 0.00 -0.01 -0.07 0.00 -0.01 -0.16 0.04 -0.02 -0.02 0.04 0.05 -0.06 -0.01 -0.02 -0.05 -0.06 -0.07 -0.19 0.11 0.04 -0.04 0.11 0.11 0.01 -0.06 -0.02 0.02 -0.11 -0.06 -0.14 0.15 0.11 0.02 -0.09 -0.06 0.01 -0.08 -0.06 0.03 -0.07 -0.05 0.01 -0.07 -0.06 0.03 -0.05 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