Gaussian 09 GINC-KIMIK2032 CBGUSER 000177810 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.2115999999998 0 1 AuxInfo=1/0/N:24,15,14,17,19,11,22,13,12,10,21,16,8,7,18,6,23,9,20,5,3,4,2,1/CRV:5.3,7.3,11.3,12.3,15.3,17.3,19.3,21.1/rA:50OOO1OCCCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s8s10;s9s11;s7;s5;s8;s14;s16s17;s16;s2s18;s1s3;s19;s4s20s22;s21;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s19;s22;s24;s24;s24;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27844.inp" -scrdir="/scratch/" chk=000177810.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000177810 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 16 16 16 16 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 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 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 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 (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 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 21 22 22 24 24 24 9 21 20 49 21 23 50 6 9 10 15 7 11 25 8 14 26 12 16 27 13 28 12 29 30 13 31 32 33 34 35 36 17 37 38 39 40 41 18 19 18 42 43 20 22 44 23 24 23 45 46 47 48 1.4144 1.3707 1.3666 0.973 1.2236 1.3617 0.9726 1.5419 1.5408 1.5335 1.5502 1.5286 1.526 1.1031 1.5589 1.5298 1.0977 1.5523 1.5263 1.1012 1.5412 1.0992 1.5409 1.0978 1.0966 1.5398 1.0947 1.0957 1.0967 1.0962 1.0959 1.0958 1.5257 1.0957 1.0977 1.0962 1.0931 1.0945 1.4124 1.4062 1.5092 1.0977 1.0967 1.4061 1.3965 1.0859 1.3916 1.4987 1.3888 1.0869 1.0929 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 20 23 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 14 7 7 7 12 12 16 1 1 1 5 5 13 5 5 5 12 12 29 6 6 6 13 13 31 8 8 8 10 10 33 9 9 9 11 11 35 7 7 7 17 17 37 5 5 5 39 39 40 8 8 18 14 14 14 18 18 42 16 16 17 16 16 22 2 2 18 1 1 3 19 19 23 4 4 20 21 21 21 46 46 47 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 21 49 50 9 10 15 10 15 15 7 11 25 11 25 25 8 14 26 14 26 26 12 16 27 16 27 27 5 13 28 13 28 28 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 18 19 19 18 42 43 42 43 43 17 20 20 22 44 44 18 23 23 3 24 24 23 45 45 20 22 22 46 47 48 47 48 48 116.0724 108.5659 109.0481 99.2928 108.1258 114.7988 114.8773 110.321 109.273 112.1683 103.4748 108.5719 119.3422 106.8139 105.9755 108.6557 112.581 109.5254 108.9812 109.6088 107.4558 111.2103 111.2548 107.5403 115.093 106.2364 104.9029 113.0426 111.7783 108.7173 103.9888 109.6403 109.5752 111.8286 109.9193 110.7158 108.2983 109.6422 106.2543 104.0024 112.0094 111.5079 111.3148 110.4285 107.6131 113.5752 109.7589 110.2053 109.9615 106.9384 106.1041 106.2359 112.6664 110.5932 110.3798 109.7395 107.2375 109.8295 111.278 110.0373 108.8128 109.9198 106.9114 110.5627 112.7856 112.4699 106.7274 107.0291 106.9147 120.512 121.1656 118.1874 114.0421 108.9122 107.9976 107.9371 110.166 107.5978 122.342 119.8834 117.732 121.2896 121.1792 117.5296 120.367 118.7977 120.835 125.7832 110.1615 124.0553 120.1026 119.0981 120.7989 120.8287 119.513 119.6579 109.7621 109.7855 109.3886 110.6519 108.5945 108.6272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 9 9 49 49 50 50 9 9 9 10 10 10 15 15 15 6 6 6 10 10 10 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 14 14 14 26 26 26 6 6 6 8 8 8 26 26 26 7 7 7 16 16 16 27 27 27 7 7 12 12 27 27 1 1 1 5 5 5 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 37 37 37 38 38 38 8 8 19 19 8 8 18 18 14 14 42 42 43 43 16 16 17 17 16 16 44 44 2 2 18 18 1 1 1 3 3 3 19 19 45 45 1 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 9 9 9 21 21 20 20 23 23 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 23 23 23 23 5 13 28 3 24 18 23 20 22 7 11 25 7 11 25 7 11 25 1 13 28 1 13 28 1 13 28 12 29 30 12 29 30 12 29 30 39 40 41 39 40 41 39 40 41 8 14 26 8 14 26 8 14 26 13 31 32 13 31 32 13 31 32 12 16 27 12 16 27 12 16 27 17 37 38 17 37 38 17 37 38 10 33 34 10 33 34 10 33 34 18 19 18 19 18 19 11 35 36 11 35 36 11 35 36 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 18 42 43 18 42 43 18 42 43 17 20 17 20 22 44 22 44 16 20 16 20 16 20 2 23 2 23 23 45 23 45 4 22 4 22 46 47 48 46 47 48 4 20 4 20 177.101 60.1759 -60.9091 0.0094 179.9749 179.9302 0.1236 -179.9733 -0.198 177.4471 47.5249 -64.7513 -62.4145 167.6633 55.3871 59.8503 -70.0719 177.6519 -163.263 -41.832 75.2663 81.6901 -156.8788 -39.7805 -42.3448 79.0862 -163.8155 55.7505 -64.5733 178.3402 165.5715 45.2478 -71.8388 -69.8408 169.8355 52.7489 179.76 -60.8333 60.1802 68.611 -171.9823 -50.9688 -58.5977 60.809 -178.1776 61.4848 -177.7044 -58.2208 -177.3376 -56.5268 62.9567 -57.3574 63.4534 -177.063 -34.7641 -155.0869 84.2433 -160.2013 79.4758 -41.1939 79.3945 -40.9284 -161.5982 -53.7457 176.5326 62.1799 -176.751 53.5273 -60.8254 65.9079 -63.8138 -178.1665 174.2454 53.6937 -64.6213 -65.1305 174.3178 56.0028 53.5669 -66.9847 174.7002 50.361 -73.1798 170.3159 178.0311 54.4903 -62.014 -66.3647 170.0946 53.5902 -23.5929 160.7075 -151.2406 33.0597 92.3928 -83.3068 143.7485 22.7725 -97.2257 21.4782 -99.4977 140.504 -95.6654 143.3586 23.3604 -51.8792 71.5509 -173.6705 69.3869 -167.183 -52.4044 -175.079 -51.6489 63.1297 8.0819 130.5178 -111.5025 128.8721 -108.6921 9.2877 -111.6603 10.7755 128.7553 45.0102 -75.608 167.8192 167.0419 46.4237 -70.1492 -76.1937 163.1881 46.6153 4.0824 -178.3447 179.9078 -2.5192 177.9222 -1.5997 2.1254 -177.3966 -14.7426 167.6348 106.4186 -71.2039 -136.361 46.0165 -178.3129 1.4897 -0.6295 179.1731 -0.648 179.589 178.8908 -0.8723 -0.3891 179.8359 179.8052 0.0302 60.7555 -61.0824 179.8095 -119.2783 118.8838 -0.2243 179.7638 -0.4582 -0.4772 179.3007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16316 LenP2D= 51296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.64D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00261 0.00344 0.00456 0.00545 0.00622 0.00772 0.00844 0.01063 0.01169 0.01508 0.01522 0.01683 0.02067 0.02079 0.02103 0.02118 0.02133 0.02182 0.02186 0.02194 0.02221 0.02314 0.02493 0.03021 0.03334 0.03526 0.03669 0.03889 0.03984 0.04276 0.04406 0.04480 0.04565 0.04647 0.04760 0.04939 0.05003 0.05107 0.05249 0.05261 0.05345 0.05540 0.05566 0.05593 0.05653 0.05843 0.05890 0.06318 0.06953 0.07065 0.07144 0.07266 0.07395 0.07441 0.08003 0.08018 0.08118 0.08339 0.08533 0.09519 0.09973 0.11087 0.11529 0.11768 0.13260 0.13869 0.15298 0.15720 0.15830 0.15999 0.16005 0.16008 0.16014 0.16035 0.16082 0.16467 0.16568 0.16818 0.18128 0.18682 0.19214 0.20947 0.21430 0.22164 0.22926 0.23664 0.24571 0.24732 0.25002 0.25068 0.25269 0.25980 0.26284 0.26791 0.27093 0.27649 0.28025 0.28076 0.28489 0.28736 0.29007 0.29266 0.29471 0.30275 0.30944 0.32726 0.33274 0.33554 0.33777 0.33879 0.33932 0.33945 0.33952 0.34054 0.34070 0.34081 0.34116 0.34137 0.34155 0.34183 0.34195 0.34228 0.34328 0.34380 0.34491 0.34514 0.34536 0.34999 0.35311 0.35586 0.38926 0.39939 0.41690 0.44383 0.45692 0.46538 0.48450 0.50248 0.51924 0.52172 0.52781 0.53119 0.92286 RFO step: Lambda=-1.37297633D-07. 1 2 0.00046028 0.00000019 0.00000021 0.00000012 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 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 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 2.82053 2.64205 2.65516 1.87791 2.36693 2.68093 1.86393 2.95684 2.92597 2.92179 2.93244 2.90692 2.93621 2.10891 2.95338 2.91610 2.09991 2.94304 2.90652 2.10867 2.94623 2.09226 2.93536 2.09893 2.09304 2.96490 2.08612 2.09060 2.09274 2.09048 2.08852 2.08333 2.91344 2.09097 2.09727 2.08549 2.08407 2.08670 2.69911 2.68046 2.87595 2.09722 2.08977 2.67017 2.67085 2.06610 2.67360 2.86241 2.65321 2.07336 2.08589 2.08595 2.07756 2.03750 1.89082 1.95004 1.71720 1.89239 1.97863 2.01502 1.92104 1.93181 1.96318 1.81833 1.85304 2.09577 1.85646 1.86214 1.89250 1.97885 1.90629 1.90569 1.89984 1.87944 1.95505 1.94574 1.84007 1.98620 1.85710 1.86902 1.93708 1.96334 1.86980 1.84051 1.92991 1.92426 1.94642 1.90166 1.93312 1.90144 1.91253 1.86664 1.81574 1.95413 1.93470 1.95320 1.93841 1.86913 1.97107 1.90626 1.91772 1.92720 1.88288 1.85505 1.83419 1.90818 1.93504 1.94338 1.96849 1.87472 1.93209 1.92901 1.90248 1.90923 1.92262 1.86737 1.91149 1.95193 1.95745 1.88735 1.87546 1.87723 2.09713 2.11024 2.07519 1.97291 1.91315 1.93795 1.89332 1.90638 1.83450 2.15131 2.07536 2.05643 2.12687 2.09394 2.06237 2.08058 2.08528 2.11733 2.15500 1.92530 2.20289 2.07389 2.10163 2.10767 1.99167 2.19384 2.09767 1.92182 1.92252 1.91508 1.87230 1.91609 1.91563 -2.77189 1.45382 -0.66342 -0.00813 3.13144 -3.12800 0.00990 -3.13655 0.00580 3.11241 0.81538 -1.14711 -1.06828 2.91789 0.95539 1.08430 -1.21272 3.10797 -2.88163 -0.75090 1.32897 1.39288 -2.75958 -0.67970 -0.80939 1.32134 -2.88197 0.97026 -1.12929 3.10525 2.87615 0.77661 -1.27204 -1.21027 2.97337 0.92472 3.01852 -1.17272 0.93796 1.11457 -3.07667 -0.96598 -1.13389 0.95805 3.06874 1.04807 -3.11568 -1.01988 -3.08658 -0.96715 1.12865 -0.97353 1.14590 -3.04148 -0.57521 -2.68764 1.50952 -2.79221 1.37854 -0.70749 1.38073 -0.73171 -2.81773 -0.94601 3.08876 1.06662 -3.10984 0.92494 -1.09720 1.12602 -1.12239 3.13866 3.03852 0.92035 -1.12728 -1.13265 3.03236 0.98473 0.92752 -1.19065 3.04490 0.90566 -1.24598 3.00873 3.13263 0.98099 -1.04749 -1.09657 3.03498 1.00651 -0.39512 2.78493 -2.62688 0.55317 1.60921 -1.49393 2.53118 0.44353 -1.62013 0.41748 -1.67017 2.54935 -1.66616 2.52938 0.46572 -0.92123 1.21877 -3.04408 1.17845 -2.96474 -0.94440 -3.06801 -0.92802 1.09232 0.09894 2.16299 -2.01109 2.21200 -2.00714 0.10197 -1.98326 0.08079 2.18990 0.76367 -1.35073 2.91323 2.89347 0.77906 -1.24016 -1.34178 2.82700 0.80778 0.04222 -3.11352 -3.13706 -0.00962 3.10532 -0.03405 0.00171 -3.13766 -0.22491 2.93069 1.90068 -1.22690 -2.39186 0.76375 -3.13247 0.01288 -0.00427 3.14109 0.00326 -3.13959 -3.14053 -0.00019 -0.00351 3.13737 3.13430 -0.00800 1.03115 -1.03036 -3.14114 -2.11253 2.10915 -0.00163 3.14061 -0.00019 0.00027 -3.14052 -0.00014 0.00004 0.00008 0.00004 0.00002 0.00011 0.00000 -0.00002 0.00005 -0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00005 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00004 -0.00001 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-0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00004 -0.00013 -0.00003 -0.00002 0.00002 0.00002 -0.00005 0.00008 -0.00030 0.00001 0.00011 -0.00007 -0.00013 -0.00001 0.00018 -0.00007 0.00003 -0.00012 -0.00012 -0.00003 0.00011 0.00013 0.00002 0.00002 0.00002 0.00000 -0.00008 0.00001 -0.00004 -0.00003 -0.00004 0.00008 -0.00005 0.00008 0.00002 0.00029 0.00012 -0.00005 -0.00013 -0.00027 -0.00020 0.00002 -0.00003 0.00005 0.00006 0.00011 0.00009 0.00009 -0.00016 0.00006 -0.00009 0.00000 -0.00022 0.00005 0.00000 -0.00002 0.00011 0.00009 0.00002 0.00003 -0.00019 0.00011 0.00010 -0.00007 -0.00005 -0.00004 -0.00003 0.00010 0.00002 0.00000 -0.00005 -0.00001 0.00000 0.00004 -0.00005 0.00007 -0.00001 -0.00002 0.00003 -0.00008 -0.00002 0.00021 0.00000 -0.00003 -0.00008 0.00004 -0.00011 0.00007 0.00008 -0.00011 0.00003 0.00001 -0.00008 0.00007 -0.00011 0.00000 0.00011 -0.00010 0.00012 -0.00003 -0.00023 0.00020 0.00003 -0.00012 -0.00002 0.00010 -0.00020 0.00009 0.00015 0.00016 0.00001 0.00009 0.00024 0.00003 0.00006 0.00008 0.00028 0.00032 -0.00006 0.00005 0.00001 -0.00004 0.00007 0.00003 -0.00028 -0.00016 -0.00021 -0.00005 0.00029 -0.00013 -0.00003 0.00031 -0.00011 -0.00007 0.00027 -0.00015 0.00056 0.00061 0.00048 0.00065 0.00070 0.00057 0.00082 0.00087 0.00074 0.00097 0.00099 0.00106 0.00080 0.00081 0.00089 0.00073 0.00075 0.00082 -0.00029 -0.00025 -0.00022 -0.00046 -0.00042 -0.00039 -0.00022 -0.00018 -0.00015 -0.00039 -0.00057 -0.00052 -0.00030 -0.00048 -0.00043 -0.00053 -0.00070 -0.00066 0.00005 0.00000 -0.00005 0.00001 -0.00004 -0.00009 0.00004 0.00000 -0.00006 -0.00020 -0.00027 -0.00023 -0.00016 -0.00022 -0.00018 -0.00025 -0.00031 -0.00027 0.00046 0.00060 0.00045 0.00045 0.00058 0.00044 0.00056 0.00070 0.00055 0.00008 0.00005 0.00010 0.00007 0.00006 0.00003 -0.00040 -0.00056 -0.00038 -0.00057 -0.00072 -0.00054 -0.00024 -0.00040 -0.00022 -0.00076 -0.00086 -0.00069 -0.00082 -0.00092 -0.00076 -0.00063 -0.00073 -0.00056 0.00054 0.00065 0.00071 0.00074 0.00085 0.00090 0.00072 0.00083 0.00088 0.00024 0.00031 0.00030 0.00022 0.00029 0.00028 0.00029 0.00037 0.00036 0.00006 0.00010 0.00008 0.00012 -0.00006 -0.00011 -0.00009 -0.00013 -0.00022 -0.00026 -0.00031 -0.00035 -0.00042 -0.00045 -0.00004 -0.00007 0.00000 -0.00003 -0.00001 -0.00002 0.00004 0.00002 -0.00002 -0.00006 0.00000 -0.00003 0.00096 0.00129 0.00106 0.00075 0.00108 0.00084 0.00003 0.00007 0.00004 0.00008 2.82001 2.64214 2.65538 1.87802 2.36701 2.68116 1.86395 2.95675 2.92621 2.92171 2.93246 2.90692 2.93614 2.10898 2.95341 2.91614 2.09996 2.94301 2.90649 2.10870 2.94631 2.09230 2.93533 2.09895 2.09301 2.96483 2.08610 2.09063 2.09276 2.09046 2.08853 2.08334 2.91336 2.09095 2.09729 2.08548 2.08410 2.08669 2.69913 2.68045 2.87594 2.09725 2.08976 2.67015 2.67083 2.06611 2.67364 2.86228 2.65318 2.07334 2.08592 2.08597 2.07751 2.03757 1.89052 1.95005 1.71732 1.89232 1.97850 2.01501 1.92121 1.93173 1.96322 1.81821 1.85291 2.09574 1.85657 1.86227 1.89252 1.97887 1.90631 1.90570 1.89976 1.87945 1.95501 1.94570 1.84003 1.98628 1.85705 1.86910 1.93710 1.96363 1.86992 1.84046 1.92979 1.92399 1.94622 1.90169 1.93309 1.90149 1.91259 1.86675 1.81583 1.95422 1.93454 1.95326 1.93832 1.86913 1.97084 1.90631 1.91772 1.92718 1.88299 1.85515 1.83421 1.90822 1.93485 1.94349 1.96859 1.87464 1.93203 1.92896 1.90246 1.90934 1.92264 1.86737 1.91144 1.95192 1.95744 1.88739 1.87541 1.87730 2.09712 2.11022 2.07522 1.97283 1.91313 1.93816 1.89332 1.90635 1.83443 2.15136 2.07525 2.05650 2.12695 2.09384 2.06239 2.08058 2.08520 2.11740 2.15489 1.92530 2.20299 2.07379 2.10175 2.10765 1.99144 2.19404 2.09771 1.92170 1.92250 1.91518 1.87211 1.91618 1.91578 -2.77173 1.45384 -0.66333 -0.00789 3.13147 -3.12795 0.00998 -3.13627 0.00612 3.11235 0.81544 -1.14710 -1.06832 2.91796 0.95542 1.08402 -1.21289 3.10776 -2.88167 -0.75062 1.32884 1.39285 -2.75927 -0.67981 -0.80946 1.32160 -2.88212 0.97082 -1.12868 3.10573 2.87681 0.77731 -1.27147 -1.20944 2.97424 0.92546 3.01949 -1.17174 0.93903 1.11537 -3.07586 -0.96509 -1.13316 0.95880 3.06956 1.04779 -3.11594 -1.02010 -3.08704 -0.96758 1.12826 -0.97375 1.14571 -3.04163 -0.57560 -2.68821 1.50900 -2.79251 1.37806 -0.70792 1.38020 -0.73241 -2.81839 -0.94597 3.08877 1.06657 -3.10983 0.92490 -1.09730 1.12606 -1.12239 3.13860 3.03832 0.92009 -1.12751 -1.13281 3.03214 0.98455 0.92727 -1.19096 3.04462 0.90612 -1.24538 3.00919 3.13308 0.98157 -1.04705 -1.09601 3.03568 1.00706 -0.39504 2.78499 -2.62678 0.55324 1.60927 -1.49390 2.53078 0.44297 -1.62051 0.41691 -1.67089 2.54881 -1.66640 2.52898 0.46550 -0.92199 1.21790 -3.04477 1.17763 -2.96567 -0.94516 -3.06864 -0.92875 1.09176 0.09948 2.16364 -2.01038 2.21274 -2.00629 0.10287 -1.98254 0.08162 2.19078 0.76391 -1.35042 2.91353 2.89368 0.77936 -1.23988 -1.34149 2.82737 0.80814 0.04228 -3.11343 -3.13697 -0.00950 3.10526 -0.03415 0.00162 -3.13779 -0.22514 2.93043 1.90037 -1.22725 -2.39227 0.76330 -3.13251 0.01282 -0.00427 3.14106 0.00324 -3.13961 -3.14049 -0.00016 -0.00354 3.13731 3.13431 -0.00803 1.03212 -1.02906 -3.14008 -2.11178 2.11022 -0.00079 3.14064 -0.00012 0.00031 -3.14044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000015 0.002381 0.000460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.309755e-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 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 21 22 22 24 24 24 9 21 20 49 21 23 50 6 9 10 15 7 11 25 8 14 26 12 16 27 13 28 12 29 30 13 31 32 33 34 35 36 17 37 38 39 40 41 18 19 18 42 43 20 22 44 23 24 23 45 46 47 48 1.4926 1.3981 1.4051 0.9937 1.2525 1.4187 0.9863 1.5647 1.5484 1.5461 1.5518 1.5383 1.5538 1.116 1.5629 1.5431 1.1112 1.5574 1.5381 1.1159 1.5591 1.1072 1.5533 1.1107 1.1076 1.569 1.1039 1.1063 1.1074 1.1062 1.1052 1.1025 1.5417 1.1065 1.1098 1.1036 1.1028 1.1042 1.4283 1.4184 1.5219 1.1098 1.1059 1.413 1.4134 1.0933 1.4148 1.5147 1.404 1.0972 1.1038 1.1038 1.0994 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 9 20 23 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 14 7 7 7 12 12 16 1 1 1 5 5 13 5 5 5 12 12 29 6 6 6 13 13 31 8 8 8 10 10 33 9 9 9 11 11 35 7 7 7 17 17 37 5 5 5 39 39 40 8 8 18 14 14 14 18 18 42 16 16 17 16 16 22 2 2 18 1 1 3 19 19 23 4 4 20 21 21 21 46 46 47 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 21 49 50 9 10 15 10 15 15 7 11 25 11 25 25 8 14 26 14 26 26 12 16 27 16 27 27 5 13 28 13 28 28 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 18 19 19 18 42 43 42 43 43 17 20 20 22 44 44 18 23 23 3 24 24 23 45 45 20 22 22 46 47 48 47 48 48 116.7399 108.3359 111.7293 98.3886 108.4258 113.3673 115.452 110.0673 110.6843 112.4822 104.1827 106.1712 120.0786 106.3674 106.693 108.4321 113.38 109.2223 109.1882 108.8528 107.684 112.016 111.4825 105.4283 113.8008 106.4041 107.0871 110.9865 112.4909 107.1316 105.4532 110.5758 110.2519 111.5217 108.9573 110.7597 108.9445 109.58 106.9506 104.0342 111.9635 110.85 111.9103 111.0625 107.0932 112.9338 109.2205 109.8774 110.4204 107.8812 106.2868 105.0912 109.3309 110.8694 111.3474 112.7864 107.4133 110.7003 110.5239 109.0043 109.3911 110.1579 106.9923 109.5201 111.8376 112.1534 108.1371 107.4558 107.5576 120.1565 120.9079 118.8997 113.0396 109.6155 111.0366 108.4794 109.2278 105.1093 123.2612 118.9092 117.8249 121.8609 119.9741 118.1649 119.2082 119.4775 121.3139 123.4724 110.3114 126.2161 118.8249 120.4144 120.7606 114.1144 125.6977 120.1879 110.1123 110.1524 109.7257 107.2751 109.7838 109.7577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 9 9 49 49 50 50 9 9 9 10 10 10 15 15 15 6 6 6 10 10 10 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 14 14 14 26 26 26 6 6 6 8 8 8 26 26 26 7 7 7 16 16 16 27 27 27 7 7 12 12 27 27 1 1 1 5 5 5 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 37 37 37 38 38 38 8 8 19 19 8 8 18 18 14 14 42 42 43 43 16 16 17 17 16 16 44 44 2 2 18 18 1 1 1 3 3 3 19 19 45 1 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 9 9 9 21 21 20 20 23 23 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 23 23 23 5 13 28 3 24 18 23 20 22 7 11 25 7 11 25 7 11 25 1 13 28 1 13 28 1 13 28 12 29 30 12 29 30 12 29 30 39 40 41 39 40 41 39 40 41 8 14 26 8 14 26 8 14 26 13 31 32 13 31 32 13 31 32 12 16 27 12 16 27 12 16 27 17 37 38 17 37 38 17 37 38 10 33 34 10 33 34 10 33 34 18 19 18 19 18 19 11 35 36 11 35 36 11 35 36 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 18 42 43 18 42 43 18 42 43 17 20 17 20 22 44 22 44 16 20 16 20 16 20 2 23 2 23 23 45 23 45 4 22 4 22 46 47 48 46 47 48 4 20 4 -158.8174 83.2979 -38.0114 -0.4657 179.4185 -179.2213 0.567 -179.711 0.3323 178.3277 46.7181 -65.7248 -61.2078 167.1825 54.7396 62.1258 -69.4838 178.0733 -165.1052 -43.0237 76.1446 79.8062 -158.1123 -38.944 -46.3744 75.7071 -165.1246 55.5918 -64.7033 177.9176 164.7914 44.4963 -72.8827 -69.3431 170.3617 52.9827 172.9485 -67.1921 53.7414 63.8603 -176.2804 -55.3468 -64.9671 54.8922 175.8258 60.0502 -178.5155 -58.4348 -176.8481 -55.4138 64.6669 -55.7792 65.655 -174.2642 -32.9569 -153.9905 86.489 -159.9821 78.9843 -40.5362 79.1099 -41.9238 -161.4442 -54.2026 176.9731 61.1129 -178.1806 52.9951 -62.8651 64.5163 -64.308 179.8317 174.0944 52.7322 -64.5886 -64.8962 173.7416 56.4208 53.1427 -68.2194 174.4597 51.8906 -71.3893 172.3877 179.4864 56.2065 -60.0165 -62.8286 173.8916 57.6686 -22.6385 159.565 -150.5093 31.6942 92.2007 -85.5959 145.0259 25.4126 -92.8266 23.9197 -95.6936 146.0672 -95.4637 144.923 26.6838 -52.7824 69.8301 -174.4129 67.5202 -169.8673 -54.1102 -175.7842 -53.1717 62.5853 5.6688 123.9301 -115.2267 126.7381 -115.0006 5.8425 -113.6325 4.6288 125.472 43.755 -77.3913 166.9158 165.7834 44.637 -71.0559 -76.8783 161.9753 46.2824 2.4193 -178.3918 -179.7402 -0.5512 177.9216 -1.9507 0.0978 -179.7745 -12.8866 167.9162 108.9007 -70.2965 -137.0433 43.7596 -179.4776 0.7382 -0.2445 179.9713 0.1865 -179.8853 -179.939 -0.0108 -0.2012 179.7581 179.5824 -0.4583 59.0807 -59.0351 -179.9738 -121.0391 120.8451 -0.0936 179.9436 -0.0106 0.0157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 AuxInfo=1/0/N:24,15,14,17,19,11,22,13,12,10,21,16,8,7,18,6,23,9,20,5,3,4,2,1/CRV:5.3,7.3,11.3,12.3,15.3,17.3,19.3,21.1/rA:50OOO1OCCCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s8s10;s9s11;s7;s5;s8;s14;s16s17;s16;s2s18;s1s3;s19;s4s20s22;s21;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s19;s22;s24;s24;s24;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.953775 0.000000 2.310297 11.408072 0.000000 10.967102 2.747916 12.684174 0.000000 2.465866 7.515643 4.250004 8.539574 0.000000 3.646108 6.548471 4.865386 7.933014 1.541895 0.000000 4.944472 5.061249 6.371610 6.457189 2.548069 1.528579 0.000000 5.421040 4.957915 7.013532 5.710716 3.002327 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5.889221 3.256054 7.382722 4.243471 8.122895 8.722834 8.991047 8.852117 10.360442 0.000000 9.050677 3.721064 10.633578 2.511668 6.687622 6.340611 5.015803 3.883022 8.139701 5.914098 7.688800 4.379967 8.753993 5.221855 6.928532 2.475074 4.375368 2.855196 1.413356 2.443491 10.250309 0.000000 9.692395 2.435622 11.273613 1.418687 7.232137 6.636916 5.172451 4.376726 8.673153 6.711469 7.818149 5.210799 9.058853 5.011812 7.412875 2.839130 3.833828 2.464999 2.425348 1.414810 10.929405 1.404019 0.000000 2.391512 12.428497 2.470847 13.320954 4.861236 6.098021 7.410204 7.740698 3.783899 5.333227 5.985526 6.808589 4.555555 8.664670 4.982816 9.184479 9.925255 10.111735 9.798243 11.441148 1.514720 11.175919 11.926815 0.000000 4.017617 6.878842 4.821929 8.202374 2.160169 1.115987 2.139917 2.658417 2.561455 2.659831 2.157731 3.180832 2.815833 2.824745 3.526318 4.079768 4.250775 4.642921 5.187936 6.041071 4.891070 6.480015 6.832195 6.281831 0.000000 5.152571 5.039053 6.896963 6.448527 2.804522 2.174095 1.111225 2.190832 4.125574 3.393616 2.983159 2.857056 4.164390 2.158207 2.756103 2.832933 2.693120 3.019495 4.042371 4.289523 6.461506 5.079197 5.170516 7.499869 3.066844 0.000000 5.640957 5.411700 6.727543 6.188593 3.354484 2.697081 2.148387 1.115860 4.422961 2.816600 4.155887 2.156890 5.021855 2.730073 4.415444 2.149266 3.439034 3.072180 3.025055 4.310438 6.640172 4.294143 4.805002 7.862884 2.357224 3.073804 0.000000 2.104075 9.169775 2.454444 10.274298 2.197322 2.718918 4.156452 4.488441 1.107178 2.746364 3.033099 4.145830 2.202631 5.162264 3.495694 6.026273 6.564193 6.841154 6.877742 8.232290 2.566767 8.272825 8.864088 4.011429 2.438419 4.725216 4.286306 0.000000 3.553510 7.879690 4.566779 8.460107 2.177154 2.782412 3.442637 2.891870 2.753200 1.110704 4.071743 2.183283 4.036232 4.652266 3.499352 4.307465 5.705367 5.453624 4.821117 6.716733 4.369203 6.228911 7.047942 5.470139 2.448051 4.085242 2.664849 2.422250 0.000000 3.129347 8.375707 4.803980 8.753200 2.198020 3.502861 4.023566 3.541099 2.992733 1.107589 4.642999 2.189224 4.415132 5.500903 2.748485 4.775360 6.363794 5.988910 5.085901 7.167552 4.146709 6.449855 7.369132 4.838888 3.697826 4.210613 3.827874 3.174501 1.782622 0.000000 4.624728 7.395545 5.241041 9.309756 3.415223 2.217191 3.129518 4.441723 3.294868 4.630750 1.103927 5.149478 2.230002 3.133829 4.148285 5.585689 4.591734 5.614117 6.915682 6.955516 5.388833 8.050021 8.058151 6.758608 2.407006 3.611314 4.415813 3.574229 4.681011 5.530419 0.000000 4.219909 7.180454 5.529793 9.015196 2.934476 2.204933 2.852927 4.319739 3.194727 4.365181 1.106297 4.776335 2.221063 3.315258 2.966945 5.370948 4.487719 5.416492 6.653152 6.717081 5.273624 7.758770 7.777385 6.404564 3.074270 2.752265 4.722461 3.954248 4.826752 5.101128 1.777773 0.000000 4.952016 6.191889 6.867099 6.471809 2.898478 3.448471 2.918035 2.188021 4.392939 2.199910 4.777108 1.107431 5.299210 4.306471 2.879202 2.811053 4.623293 3.965775 3.081121 4.974730 6.226046 4.328556 5.130082 6.981236 3.962673 2.749584 3.077323 4.805939 3.101409 2.491575 5.604580 4.880797 0.000000 5.411311 6.556241 6.888000 6.516226 3.499137 3.913046 3.537932 2.195628 4.749702 2.166055 5.436098 1.106233 5.867076 4.719302 4.128581 2.850160 5.121103 4.261224 2.751331 5.214536 6.461240 4.099990 5.156592 7.315660 3.927763 3.882083 2.468481 4.754119 2.448246 2.512397 6.087119 5.851439 1.771239 0.000000 2.573076 9.377468 3.601089 10.961916 3.014540 3.252306 4.537967 5.642577 2.189277 4.490601 2.223854 5.540858 1.105195 5.356737 3.090268 6.984311 6.666168 7.378354 8.089838 8.740618 3.281969 9.358348 9.639181 4.315355 3.815737 4.550359 5.894108 3.044222 4.834695 4.859097 2.946079 2.370326 5.704900 6.511987 0.000000 3.076910 9.526998 3.029870 11.154956 3.380779 3.200185 4.670810 5.654764 2.206974 4.620529 2.239834 5.755721 1.102453 5.235910 4.165575 7.080998 6.726860 7.483808 8.220703 8.886896 3.350630 9.523056 9.810282 4.726304 3.223737 5.081608 5.562895 2.383380 4.549617 5.170300 2.410128 3.007611 6.235398 6.602585 1.779359 0.000000 6.326533 4.910982 7.424877 7.049566 4.248894 2.784727 2.191541 3.502875 4.976144 5.050001 2.819527 4.761695 4.381060 1.106492 4.707214 3.988326 2.175778 3.486868 5.406288 4.672883 7.380898 6.246344 5.932303 8.672905 3.148297 2.554835 3.704596 5.305388 5.277851 6.074535 2.552298 2.766444 5.062541 5.645218 4.962868 4.871729 0.000000 6.523529 4.691796 7.414504 6.447486 4.299747 2.854516 2.174481 2.722903 5.084175 4.600348 3.556510 4.173400 4.911401 1.109829 5.183177 3.193579 2.188130 2.955285 4.510797 4.179318 7.494276 5.402084 5.256975 8.860783 2.650719 3.075788 2.451057 5.083914 4.535400 5.700499 3.276730 3.959220 4.783880 4.796406 5.752676 5.286541 1.781517 0.000000 2.519497 8.653614 4.848574 9.480475 2.184120 3.545119 4.160270 4.526358 2.806336 2.825837 3.960475 3.608665 3.612054 5.617473 1.103593 5.668485 6.469835 6.491220 6.299567 7.690425 3.853876 7.545454 8.159753 4.297620 4.331015 3.800643 5.176457 3.730508 3.773487 2.577241 5.057793 3.920041 3.277033 4.438840 3.458412 4.622134 5.803441 6.200970 0.000000 3.904345 6.926859 6.090458 7.829614 2.213019 2.939550 2.891489 3.330296 3.514398 2.779892 3.627181 2.777898 4.015463 4.306965 1.102842 4.207196 4.893430 4.872650 4.942652 6.012194 5.301627 6.087596 6.545030 5.986902 3.904389 2.245347 4.230443 4.367833 3.834981 3.019417 4.647750 3.381053 2.207144 3.774272 4.061027 5.097517 4.598506 5.060902 1.786594 0.000000 3.081670 7.941333 5.148541 9.239593 2.218030 2.841333 3.449292 4.403446 2.777924 3.522895 2.713344 4.093206 2.751608 4.638211 1.104236 5.500365 5.553771 5.962417 6.457932 7.206998 4.395396 7.635874 7.957063 5.130543 3.856893 2.961042 5.077747 3.847044 4.363982 3.797737 3.789529 2.322128 3.837886 5.139957 2.459277 3.843385 4.536591 5.360712 1.779989 1.780542 0.000000 7.704210 2.901737 9.234087 5.107676 5.360344 4.283003 2.927143 3.668143 6.537392 5.810433 4.741860 4.915237 6.240586 2.181137 5.365269 3.226218 1.109799 2.149067 4.426484 2.863497 8.952590 4.828146 4.184360 10.072590 4.839113 2.655607 4.283491 6.998434 6.292276 6.706451 4.823984 4.365127 4.836388 5.667815 6.645997 6.960731 2.415656 3.086214 6.408699 4.750064 5.348458 0.000000 8.444600 2.547433 9.649796 4.901416 6.062799 4.756201 3.496082 3.933161 7.111174 6.333238 5.304098 5.436731 6.829469 2.196328 6.467024 3.386440 1.105859 2.155821 4.540520 2.692063 9.572506 4.828527 4.065078 10.834341 4.925905 3.760403 4.114554 7.321666 6.530226 7.345048 5.086199 5.231826 5.668888 6.000400 7.447936 7.348671 2.602526 2.460110 7.525884 5.982762 6.543782 1.759088 0.000000 7.342942 5.295099 8.868344 4.658971 5.185434 5.200769 4.247850 2.780055 6.570025 4.101736 6.704405 2.649602 7.468546 4.986885 5.594417 2.181044 4.770782 3.446431 1.093334 3.890127 8.460350 2.156785 3.406814 9.323094 5.254994 4.463128 3.134391 6.618017 4.370404 4.504291 7.219148 6.958143 2.803961 2.053911 8.105875 8.226933 6.045140 5.086373 6.042568 4.923745 6.493237 5.328719 5.494079 0.000000 9.717414 4.612396 11.305000 2.800820 7.451657 7.247940 5.993821 4.756378 8.899122 6.527788 8.645735 5.009237 9.628400 6.288881 7.668267 3.465750 5.472473 3.952345 2.184366 3.443053 10.889432 1.097175 2.179633 11.738572 7.355693 6.042915 5.116677 8.998930 6.820672 6.931625 9.048176 8.737612 4.917272 4.534619 10.225653 10.404476 7.324849 6.429932 8.178028 6.816445 8.445637 5.902818 5.902115 2.484930 0.000000 2.656943 12.506033 3.180444 13.491743 5.067103 6.285826 7.547560 8.030787 4.077964 5.746267 6.002180 7.136922 4.595485 8.793307 4.882048 9.428909 10.007325 10.268786 10.097019 11.583485 2.159308 11.442532 12.121703 1.103807 6.638726 7.492543 8.276492 4.552729 6.053081 5.274895 6.822231 6.240529 7.168608 7.751057 4.095852 4.864567 8.709816 9.109925 4.162180 5.876249 4.844746 10.034153 10.938392 9.691032 12.038328 0.000000 2.657221 12.350829 3.179980 13.027620 4.876129 6.268833 7.454462 7.588590 4.072487 5.065277 6.405949 6.480088 5.112673 8.813131 4.936863 8.972786 9.983388 10.005190 9.438867 11.283633 2.159838 10.796798 11.644999 1.103835 6.462915 7.513347 7.751988 4.282945 5.254710 4.374092 7.257759 6.813616 6.596662 6.870468 4.947383 5.426675 8.946329 9.022712 4.106197 5.830688 5.284487 10.147270 10.937298 8.869591 11.273259 1.777776 0.000000 3.335583 13.384107 2.625932 14.291202 5.803663 6.954136 8.327598 8.645750 4.601224 6.230953 6.776034 7.742821 5.277661 9.523191 6.040263 10.118064 10.838288 11.052062 10.729414 12.397470 2.151085 12.120610 12.887718 1.099395 7.026608 8.486803 8.675354 4.649221 6.231275 5.753225 7.448597 7.259835 7.986904 8.194797 5.072667 5.247281 9.505640 9.642110 5.389522 7.058905 6.157509 11.027016 11.709498 10.228687 12.672543 1.802371 1.802106 0.000000 10.943268 0.993747 12.470399 2.125121 8.450638 7.531161 6.018810 5.788891 9.797271 8.308507 8.362005 6.944758 9.811341 5.304290 8.546514 4.406376 3.797309 3.245311 4.608095 1.959641 12.197845 3.830031 2.431060 13.286645 7.795159 5.929354 6.189349 10.065707 8.656577 9.103201 8.385474 8.147387 6.848380 7.153972 10.330124 10.499003 5.904578 5.626382 9.447922 7.709056 8.813272 3.852957 3.502797 5.678957 4.544112 13.369982 13.162993 14.252096 0.000000 11.540796 3.671451 13.156152 0.986350 9.125015 8.618760 7.165088 6.290216 10.589540 8.482580 9.816941 6.944187 11.038509 6.995628 9.233281 4.767139 5.744307 4.455590 4.006692 3.232957 12.777743 2.612735 2.005412 13.707637 8.794215 7.108694 6.670679 10.763863 8.809260 9.027433 10.060842 9.748191 6.783335 6.710181 11.598657 11.801863 7.887082 7.198878 9.896552 8.305735 9.811351 5.993650 5.818538 4.730399 2.489823 13.910102 13.342905 14.674337 3.085773 0.000000 0.7160900 0.0979431 0.0901318 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= 269 270 272 272 274 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16264 LenP2D= 50948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.98D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 273 273 274 275 276 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1076.69672382070 -1076.76338390152 -0.066660080818 -1077.08685364239 -0.323469740868 -1075.82772103383 1.259132608556 -1077.08713122347 -1.259410189639 -1077.22796013475 -0.140828911286 -1077.22893030017 -0.000970165420 -1077.22934399647 -0.000413696299 -1077.22941540141 -0.000071404934 -1077.22942430547 -0.000008904063 -1077.22958390928 -0.000159603807 -1077.22958440129 -0.000000492010 -1077.22958433487 0.000000066419 -1077.22958466480 -0.000000329937 -1077.22958469543 -0.000000030623 -1077.22958469661 -0.000000001181 -1077.22958469686 -0.000000000251 -1077.22958469689 -0.000000000035 -1077.22958470 18 1.073353476365e+03 -6.783720285472e+03 2.497902621905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.45688018e-01 1.17313674e+00 3.05996600e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 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 0.009625432 0.023730975 0.016346113 0.000774295 -0.029347963 0.004544533 0.004534814 -0.030185541 -0.031471252 -0.035547207 -0.020654114 0.009578451 0.001923521 0.014029016 0.000121059 -0.007325948 -0.001164779 0.007678411 0.001472296 -0.000103137 -0.012229741 0.002169885 0.000358465 0.006544084 -0.024159022 -0.019513569 -0.006720163 -0.001483424 0.000663252 -0.000435958 -0.002742827 -0.007799502 0.002695177 -0.002908388 0.000312127 0.000307538 0.001179689 -0.016164199 -0.008780738 -0.000403729 0.003252288 0.002799295 0.000828591 -0.003013307 -0.001611893 0.003306430 0.002982215 -0.001458349 -0.001183723 -0.003503994 -0.003577756 0.002361053 -0.005883038 0.001975911 0.003933456 0.006558593 -0.000892708 0.009632471 0.009230665 -0.002995967 0.014211999 0.026162197 0.022641747 0.010446558 0.007346040 -0.003625242 0.025469882 0.019802217 -0.007830484 0.007303013 -0.000598816 -0.000242621 0.000495723 0.004488159 -0.007164678 -0.000647496 0.001698703 0.007609702 0.005082878 -0.003712019 -0.008292976 0.000085571 0.000854129 -0.006672468 0.002203604 -0.001987355 -0.008144103 0.002658867 0.006049192 0.002855517 -0.001823686 -0.005699736 -0.001895083 -0.003753151 -0.002257691 0.005917381 -0.002100357 0.000694497 0.006680044 -0.004372715 0.005056704 -0.003216786 0.005074315 0.002980918 0.004065901 0.005595273 -0.000542214 -0.000826186 0.003987394 -0.005184469 0.002214152 0.000995765 0.000801172 -0.007510257 0.004157608 0.003897537 -0.000975104 -0.006974509 0.000308326 0.000340928 0.002979268 -0.005658887 0.002471367 -0.002058088 -0.004800880 0.006332460 -0.007437503 -0.003831675 0.001804877 0.005222972 0.003745967 -0.000419947 -0.005283265 0.006584565 -0.000330282 -0.001769498 0.003847259 0.007220542 -0.001837970 0.007434363 0.003203195 0.003861915 -0.001427044 -0.001538794 -0.018042927 0.000363785 0.002891743 -0.009719105 0.009800603 0.000019407 0.035547207 0.009102204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1077.25154401615 -1077.25163395078 -0.000089934630 -1077.25203259318 -0.000398642399 -1077.25202473684 0.000007856343 -1077.25203437403 -0.000009637192 -1077.25203432123 0.000000052797 -1077.25203451134 -0.000000190101 -1077.25203451448 -0.000000003145 -1077.25203451535 -0.000000000867 -1077.25203451541 -0.000000000065 -1077.25203451551 -0.000000000096 -1077.25203452 11 1.071895239553e+03 -6.731222734777e+03 2.472638718719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 -18.804241 -18.797044 -18.782020 -18.754873 -10.025344 -9.963449 -9.955229 -9.949201 -9.907684 -9.907410 -9.905553 -9.905422 -9.904472 -9.901954 -9.895514 -9.895330 -9.894455 -9.891872 -9.890699 -9.890367 -9.889521 -9.888743 -9.886235 -9.875938 -0.999676 -0.983322 -0.954006 -0.923550 -0.789776 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0.240789 0.248044 0.250527 0.253176 0.256192 0.263302 0.267797 0.274609 0.278111 0.282362 0.287850 0.289088 0.294857 0.300340 0.306150 0.317369 0.320243 0.328357 0.332968 0.340768 0.348300 0.353071 0.357826 0.361256 0.371186 0.375467 0.380796 0.382439 0.387143 0.391446 0.394824 0.402130 0.409301 0.414215 0.415409 0.419676 0.432044 0.435610 0.442689 0.450331 0.454436 0.460914 0.464897 0.478419 0.482722 0.494165 0.503659 0.506715 0.515180 0.521828 0.527845 0.541749 0.550502 0.555398 0.559623 0.563600 0.574196 0.584363 0.598101 0.603355 0.607023 0.618216 0.630720 0.641706 0.650425 0.660059 0.673681 0.688630 0.702050 0.709520 0.716787 0.722072 0.761665 0.768232 0.773992 0.796019 0.809901 0.829353 0.837788 0.851179 0.862767 0.871483 0.876955 0.880175 0.892410 0.912059 0.916398 0.926027 0.944031 0.946753 0.961629 0.969895 0.982154 0.983160 1.007228 1.026196 1.040738 1.051264 1.056329 1.067199 1.072927 1.088912 1.097101 1.103353 1.107057 1.116767 1.125141 1.134728 1.137716 1.150367 1.157865 1.183190 1.186463 1.189680 1.207328 1.234444 1.241954 1.259590 1.280302 1.283830 1.289577 1.315642 1.338480 1.368754 1.384853 1.439822 1.458524 1.498372 1.557630 1.620369 1.651716 1.668233 1.722212 1.763852 1.823442 22.325839 22.383040 22.489678 22.568085 22.580178 22.607713 22.614308 22.615971 22.625091 22.643470 22.658164 22.677738 22.698666 22.701968 22.712363 22.732088 22.746232 22.763224 22.768915 22.820091 41.505063 41.532259 41.535224 41.555364 29.117471 29.115256 29.117023 29.117188 15.958098 15.955178 15.953939 15.958221 15.957780 15.954506 15.953611 15.954854 15.954272 15.957406 15.954292 15.956520 15.956887 15.957164 15.957413 15.957312 15.956880 15.956566 15.956809 15.955673 2.483778 2.502886 2.669999 2.806421 1.357639 1.484410 1.455655 1.382518 1.521830 1.545000 1.605783 1.620528 1.503167 1.585939 1.368182 1.516261 1.610103 1.487019 1.637467 1.502383 1.534017 1.497897 1.254356 1.439295 1.536446 1.328025 1.429791 1.285182 1.429160 1.220046 1.357605 1.236548 1.205125 1.375980 1.259422 1.136266 1.361329 1.294519 1.255142 1.396942 1.385084 1.527573 1.205903 1.286967 1.366312 1.522209 1.711915 1.481084 1.567472 1.745124 1.653171 1.711772 1.533895 1.555288 1.367527 1.390806 1.476270 1.293337 1.251270 1.662263 1.850005 1.740283 2.418181 1.395553 1.777971 2.261216 1.517484 1.669517 1.581502 1.956330 1.725417 1.178881 1.147628 1.183263 1.264117 1.396996 1.341138 1.439315 1.389328 1.256172 1.282586 1.119552 1.428035 1.225103 1.229029 1.041039 1.399811 1.282491 1.581014 1.720674 1.192795 1.419473 1.370844 1.249668 1.278421 1.385557 1.412195 1.617496 1.418349 1.438761 1.555207 1.513707 1.844923 1.243736 1.488844 1.475746 1.548443 1.400590 1.559716 1.526366 1.391676 1.500962 1.352895 1.353350 1.340326 1.687445 1.362204 1.352568 1.654200 1.504744 1.537063 1.423909 1.550823 1.419175 1.708211 1.573062 1.582292 1.667325 1.664530 2.052257 1.854409 1.752930 1.706755 2.238838 2.163502 2.217404 2.241519 2.257509 1.716683 2.088692 2.107236 2.063556 1.896417 2.060694 2.053199 1.777380 2.268335 2.132043 1.955832 2.439584 1.940644 1.988096 2.155053 2.248302 2.196328 2.628668 1.983985 2.056878 2.044918 2.186872 2.166912 2.243785 2.022569 2.045916 2.054792 2.068072 1.980574 2.096563 2.066008 2.535442 2.168222 2.764881 2.678974 2.462213 2.291312 2.215835 2.662242 2.214287 2.432180 2.398826 2.389285 2.138714 2.193154 2.494894 2.346337 2.385214 2.365041 2.287452 2.556556 2.864371 2.861644 2.837033 2.747049 2.839464 2.856124 2.969413 2.750958 2.732863 3.036305 2.921225 2.931752 2.948625 3.010973 3.048372 2.960667 2.638266 2.776221 2.951369 2.898165 2.781765 2.872455 2.839782 2.831641 2.746565 2.718810 2.790334 2.662048 2.826410 2.828455 2.768860 2.844462 2.850628 2.992052 2.685393 2.867974 2.763368 2.803885 2.892606 2.843817 2.915298 2.886017 2.797770 3.156824 2.974906 2.972647 2.966193 3.032381 3.247641 3.495759 3.763296 4.646684 4.759221 5.019876 5.115796 57.409112 57.405572 57.418989 57.417791 57.409160 57.398066 57.400038 57.407319 57.412492 57.398937 57.407244 57.403101 57.401017 57.373611 57.387225 57.394394 57.393187 57.390490 57.396188 57.386493 105.845993 105.845846 105.844917 105.843839 1.071895239553D+03 PT6582.600S 2017-09-14T12:38:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O 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 -0.231229 -0.426538 -0.221503 -0.458122 0.376445 -0.155821 -0.110783 -0.190534 -0.138236 -0.546955 -0.592326 -0.497494 -0.465450 -0.537131 -0.842213 0.358802 -0.545958 0.115399 -0.418475 0.013190 0.265777 -0.462423 0.143907 -0.776709 0.232347 0.256391 0.221574 0.267710 0.203577 0.225155 0.220225 0.238458 0.232290 0.195093 0.227777 0.251734 0.231405 0.222622 0.239342 0.230415 0.233893 0.234413 0.247879 0.229444 0.214490 0.243681 0.244851 0.244028 0.382552 0.373038 0.00000 -9.96345 -9.95523 -9.94920 -9.90768 -9.90741 -9.90555 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0.20727 0.21118 0.21640 0.22158 0.22490 0.23108 0.23880 0.24079 0.24804 0.25053 0.25318 0.25619 0.26330 0.26780 0.27461 0.27811 0.28236 0.28785 0.28909 0.29486 0.30034 0.30615 0.31737 0.32024 0.32836 0.33297 0.34077 0.34830 0.35307 0.35783 0.36126 0.37119 0.37547 0.38080 0.38244 0.38714 0.39145 0.39482 0.40213 0.40930 0.41421 0.41541 0.41968 0.43204 0.43561 0.44269 0.45033 0.45444 0.46091 0.46490 0.47842 0.48272 0.49417 0.50366 0.50671 0.51518 0.52183 0.52785 0.54175 0.55050 0.55540 0.55962 0.56360 0.57420 0.58436 0.59810 0.60336 0.60702 0.61822 0.63072 0.64171 0.65043 0.66006 0.67368 0.68863 0.70205 0.70952 0.71679 0.72207 0.76166 0.76823 0.77399 0.79602 0.80990 0.82935 0.83779 0.85118 0.86277 0.87148 0.87695 0.88017 0.89241 0.91206 0.91640 0.92603 0.94403 0.94675 0.96163 0.96989 0.98215 0.98316 1.00723 1.02620 1.04074 1.05126 1.05633 1.06720 1.07293 1.08891 1.09710 1.10335 1.10706 1.11677 1.12514 1.13473 1.13772 1.15037 1.15786 1.18319 1.18646 1.18968 1.20733 1.23444 1.24195 1.25959 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13240 0.85926 0.94894 0.90853 1.00576 1.20844 1.20343 0.17449 0.43294 0.39906 1.13229 0.85946 0.94642 0.90204 1.03013 1.13079 1.29594 0.23594 0.39311 0.51702 1.13254 0.85916 0.97596 0.85892 1.27323 1.06196 1.04065 0.42970 0.35378 0.26111 1.13225 0.85955 0.93927 0.90054 1.02052 1.12184 1.32345 0.29618 0.35632 0.54114 1.17436 0.81386 0.71893 0.53491 0.84861 0.87035 0.85808 -0.04851 -0.03272 -0.10017 1.17433 0.81392 0.71559 0.62276 0.87316 0.84802 0.89391 0.04638 0.03675 0.10309 1.17430 0.81396 0.71770 0.60496 0.86573 0.86034 0.89760 0.03723 0.02089 0.12708 1.17431 0.81394 0.71885 0.60476 0.85648 0.86799 0.89609 0.01208 0.09370 0.13619 1.17450 0.81384 0.74037 0.62346 0.78197 0.83912 0.90673 -0.00152 0.04695 0.17552 1.17429 0.81410 0.71970 0.66822 0.86553 0.89044 0.90184 0.11948 0.16180 0.21147 1.17429 0.81417 0.71948 0.65349 0.84188 0.89546 0.91903 0.10051 0.17535 0.26190 1.17429 0.81414 0.71990 0.64890 0.85885 0.88326 0.91485 0.09223 0.15333 0.22352 1.17429 0.81417 0.72148 0.63866 0.88120 0.84765 0.92984 0.12896 0.10444 0.21707 1.17427 0.81414 0.71786 0.67148 0.86696 0.89430 0.90434 0.07533 0.18062 0.21155 1.17421 0.81423 0.72004 0.73160 0.92980 0.92587 0.86189 0.24331 0.26407 0.15283 1.17437 0.81376 0.74719 0.46979 0.89689 0.90727 0.78156 -0.07653 -0.21859 0.17276 1.17423 0.81416 0.72075 0.65675 0.88499 0.87879 0.91997 0.11732 0.15632 0.21777 1.17433 0.81380 0.74694 0.44428 0.89719 0.90973 0.79399 -0.12358 -0.00835 0.21533 1.17432 0.81404 0.74525 0.55835 0.90773 0.93139 0.79164 0.05266 0.14842 0.26408 1.17435 0.81382 0.76234 0.37202 0.91276 0.80705 0.84215 0.05219 0.06253 0.21053 1.17468 0.81403 0.81239 0.22918 0.81456 0.78406 0.82597 0.07796 0.11123 0.08255 1.17430 0.81412 0.74058 0.54275 0.91838 0.90682 0.81535 0.10766 0.10000 0.27813 1.17436 0.81395 0.76347 0.32925 0.73849 0.95747 0.86128 -0.00056 0.01971 0.21613 1.17417 0.81431 0.72649 0.71633 0.90973 0.91121 0.92337 0.18909 0.19486 0.20313 0.51544 0.27466 0.51658 0.24127 0.51196 0.27997 0.51385 0.22585 0.51355 0.28783 0.51409 0.26794 0.51634 0.27030 0.51551 0.25456 0.51431 0.26106 0.51749 0.29018 0.51185 0.26611 0.51411 0.24925 0.51635 0.26120 0.51407 0.27155 0.50936 0.24995 0.51393 0.26390 0.51349 0.25941 0.51071 0.25938 0.51092 0.24040 0.51856 0.25737 0.51351 0.26738 0.50353 0.25044 0.50361 0.25055 0.50583 0.24909 0.47243 0.14187 0.47976 0.14826 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 O O O O 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 -0.273238 -0.443152 -0.246998 -0.491060 0.362295 -0.127913 -0.119795 -0.174413 -0.100938 -0.526870 -0.555551 -0.483271 -0.457750 -0.510866 -0.817852 0.331519 -0.541048 0.136337 -0.387892 -0.009739 0.273384 -0.398097 0.126451 -0.762682 0.209899 0.242150 0.208067 0.260294 0.198620 0.217965 0.213358 0.229934 0.224628 0.192324 0.222039 0.236641 0.222445 0.214383 0.240694 0.222177 0.227102 0.229908 0.248679 0.224070 0.219114 0.246028 0.245843 0.245082 0.385708 0.371985 0.00000 -7.74017331e-01 1.04191261e+00 5.06542658e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9674 2.6483 1.2875 3.5414 -135.5391 -134.4097 -147.5795 -8.8616 12.3479 -0.7636 3.6370 4.7664 -8.4034 -8.8616 12.3479 -0.7636 -228.0656 16.6747 4.2887 -24.2930 137.4572 89.7849 -15.7757 -8.6088 -3.8521 -0.2496 -11153.4598 -1708.9986 -536.5445 -326.5935 518.7952 -167.3050 11.8923 12.3144 12.1118 -2073.5923 -2355.8789 -384.0878 1.9733 5.3673 -12.7388 0 -1077.2520345 5.579E-9 3.333E-5 2.7040265,3.5436956,-6.2477221,-6.5883605,9.1803682,-0.5677403 C01 [X(C20H26O4)] -0.7740173 1.0419126 0.5065427 @ -0.000147566 -0.000055237 -0.000056364 -0.000006784 -0.000100145 0.000017886 -0.000004683 -0.000011960 -0.000020412 -0.000108092 -0.000027164 0.000028871 -0.000021235 -0.000002029 0.000001609 -0.000027855 -0.000015661 0.000024580 0.000025304 -0.000004003 0.000008172 -0.000015778 0.000022347 -0.000005970 0.000172793 0.000089124 0.000057872 0.000002499 -0.000007419 -0.000002994 0.000024091 0.000037114 -0.000037178 0.000005299 0.000005225 0.000013097 -0.000052355 -0.000028011 -0.000000523 -0.000039772 -0.000015791 0.000009486 -0.000029633 -0.000000778 0.000007525 0.000005399 0.000036258 -0.000006113 0.000035511 0.000003694 -0.000029126 -0.000015154 -0.000044286 0.000008635 -0.000002838 -0.000039054 0.000008220 0.000060299 0.000068643 -0.000026711 0.000081040 0.000018391 0.000050908 -0.000029566 0.000013386 0.000006773 0.000129980 0.000054729 -0.000028081 0.000000367 -0.000015325 -0.000070473 0.000010253 0.000015224 -0.000012897 -0.000006053 0.000006621 0.000005707 0.000006633 0.000002583 0.000001476 -0.000002095 -0.000017340 -0.000002992 -0.000001967 -0.000005565 -0.000000857 -0.000004518 -0.000014269 0.000001262 -0.000001756 0.000004008 0.000008781 0.000000311 0.000004391 0.000003699 0.000006516 -0.000008898 0.000009585 -0.000000404 -0.000007048 0.000008792 0.000007859 -0.000005000 -0.000009487 0.000005824 0.000013271 -0.000006075 0.000005077 0.000011737 -0.000010862 0.000003238 0.000004699 -0.000001954 -0.000004376 -0.000011041 -0.000003197 -0.000010714 -0.000000061 -0.000000181 0.000003555 0.000006089 -0.000002977 -0.000001227 -0.000003063 0.000000429 -0.000008120 0.000003960 0.000007578 0.000006456 -0.000000885 0.000004679 0.000004156 -0.000010584 0.000006322 -0.000008162 -0.000003611 0.000005567 -0.000008847 -0.000003764 0.000027274 -0.000013927 0.000004085 0.000009867 -0.000033624 0.000032729 -0.000004578 0.000004643 -0.000000318 -0.000004647 304.2115999999998 AuxInfo=1/0/N:24,15,14,17,19,11,22,13,12,10,21,16,8,7,18,6,23,9,20,5,3,4,2,1/CRV:5.3,7.3,11.3,12.3,15.3,17.3,19.3,21.1/rA:50OOO1OCCCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s8s10;s9s11;s7;s5;s8;s14;s16s17;s16;s2s18;s1s3;s19;s4s20s22;s21;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s19;s22;s24;s24;s24;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000177810 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:24,15,14,17,19,11,22,13,12,10,21,16,8,7,18,6,23,9,20,5,3,4,2,1/CRV:5.3,7.3,11.3,12.3,15.3,17.3,19.3,21.1/rA:50OOO1OCCCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s8s10;s9s11;s7;s5;s8;s14;s16s17;s16;s2s18;s1s3;s19;s4s20s22;s21;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s19;s22;s24;s24;s24;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15722.inp" -scrdir="/scratch/" chk=000177810-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000177810 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 16 16 16 16 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 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 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 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 (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| 0.000165 0.000041 0.163481 0.024486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.477315e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2109.4366630818 292 680 292 89 89 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:24,15,14,17,19,11,22,13,12,10,21,16,8,7,18,6,23,9,20,5,3,4,2,1/CRV:5.3,7.3,11.3,12.3,15.3,17.3,19.3,21.1/rA:50OOO1OCCCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s8s10;s9s11;s7;s5;s8;s14;s16s17;s16;s2s18;s1s3;s19;s4s20s22;s21;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s19;s22;s24;s24;s24;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.067463 0.000000 2.335638 11.561903 0.000000 11.087932 2.686789 12.686648 0.000000 2.506094 7.581422 4.250804 8.626567 0.000000 3.721425 6.600100 4.991606 8.000108 1.564690 0.000000 5.024775 5.101055 6.486902 6.509547 2.579798 1.538279 0.000000 5.462882 5.002180 6.900320 5.789058 3.011500 2.515774 1.562863 0.000000 1.492559 8.891242 2.775502 10.072043 1.548357 2.356382 3.791833 4.352932 0.000000 3.278791 7.533480 4.830510 8.122100 1.546142 2.523517 3.023539 2.592992 2.616411 0.000000 3.750221 7.387619 4.778885 9.117487 2.460452 1.553776 2.678869 3.986203 2.483159 3.828202 0.000000 4.719360 6.243273 6.357190 6.610895 2.562322 2.946589 2.587053 1.557392 3.959537 1.553327 4.433957 0.000000 2.537475 8.852085 3.333624 10.406763 2.472762 2.461341 3.900574 4.927168 1.559076 3.874040 1.568960 4.942578 0.000000 6.280789 4.327407 7.466004 6.208944 3.968332 2.575173 1.543134 2.531625 4.923258 4.449905 3.198933 3.931664 4.675353 0.000000 2.846719 7.712370 5.038439 8.739363 1.551779 2.604290 3.133727 3.724908 2.540527 2.548237 3.058163 3.132576 3.087444 4.548233 0.000000 6.920696 3.730036 8.435602 4.251988 4.452050 3.895482 2.562966 1.538064 5.856327 3.974936 5.228279 2.593155 6.334566 2.931869 4.876029 0.000000 7.535054 2.811554 8.901748 4.883607 5.113384 3.925143 2.537734 3.036702 6.267525 5.389227 4.601402 4.471071 6.090572 1.541724 5.425056 2.596264 0.000000 7.767997 2.430705 9.254566 3.702227 5.262691 4.386504 2.884806 2.571559 6.603812 5.116210 5.437179 3.864872 6.772085 2.555309 5.569799 1.428307 1.521887 0.000000 7.674245 4.201929 9.226687 3.768412 5.333449 5.069036 3.869500 2.572712 6.765157 4.510683 6.490784 2.990387 7.456762 4.345061 5.689271 1.418437 3.874999 2.451577 0.000000 9.118646 1.405051 10.649271 2.377910 6.616900 5.796055 4.283865 3.860693 7.994758 6.372135 6.812260 4.997745 8.168928 3.846659 6.814716 2.447014 2.513998 1.412991 2.796907 0.000000 1.398112 11.311059 1.252526 12.337314 3.765221 4.818013 6.226532 6.622922 2.461765 4.366549 4.695606 5.889221 3.256053 7.382721 4.243471 8.122895 8.722834 8.991047 8.852116 10.360442 0.000000 9.050677 3.721065 10.633578 2.511669 6.687621 6.340611 5.015803 3.883021 8.139701 5.914097 7.688800 4.379966 8.753993 5.221856 6.928532 2.475074 4.375368 2.855196 1.413355 2.443491 10.250309 0.000000 9.692395 2.435622 11.273614 1.418687 7.232137 6.636916 5.172451 4.376726 8.673153 6.711468 7.818149 5.210799 9.058853 5.011813 7.412875 2.839130 3.833828 2.464999 2.425348 1.414810 10.929405 1.404019 0.000000 2.391512 12.428497 2.470847 13.320954 4.861236 6.098020 7.410204 7.740699 3.783899 5.333227 5.985526 6.808589 4.555555 8.664669 4.982816 9.184479 9.925255 10.111735 9.798243 11.441149 1.514720 11.175919 11.926815 0.000000 4.017618 6.878841 4.821930 8.202375 2.160169 1.115987 2.139917 2.658417 2.561455 2.659832 2.157731 3.180833 2.815833 2.824745 3.526319 4.079768 4.250775 4.642921 5.187936 6.041071 4.891069 6.480014 6.832195 6.281831 0.000000 5.152572 5.039052 6.896964 6.448527 2.804522 2.174096 1.111225 2.190832 4.125575 3.393616 2.983159 2.857056 4.164391 2.158208 2.756103 2.832933 2.693120 3.019495 4.042371 4.289522 6.461506 5.079196 5.170516 7.499870 3.066844 0.000000 5.640957 5.411700 6.727542 6.188593 3.354483 2.697081 2.148387 1.115860 4.422960 2.816600 4.155887 2.156889 5.021855 2.730073 4.415444 2.149266 3.439034 3.072180 3.025055 4.310439 6.640171 4.294143 4.805003 7.862883 2.357223 3.073804 0.000000 2.104076 9.169774 2.454444 10.274298 2.197322 2.718918 4.156452 4.488442 1.107178 2.746365 3.033099 4.145831 2.202631 5.162264 3.495695 6.026273 6.564192 6.841154 6.877742 8.232290 2.566767 8.272825 8.864087 4.011430 2.438419 4.725217 4.286305 0.000000 3.553511 7.879690 4.566779 8.460108 2.177154 2.782412 3.442637 2.891870 2.753200 1.110704 4.071744 2.183283 4.036232 4.652266 3.499353 4.307466 5.705367 5.453625 4.821117 6.716733 4.369203 6.228911 7.047942 5.470139 2.448052 4.085242 2.664849 2.422250 0.000000 3.129348 8.375707 4.803980 8.753201 2.198020 3.502861 4.023566 3.541099 2.992733 1.107590 4.643000 2.189225 4.415132 5.500904 2.748485 4.775361 6.363795 5.988911 5.085901 7.167552 4.146709 6.449855 7.369133 4.838888 3.697827 4.210614 3.827874 3.174501 1.782622 0.000000 4.624729 7.395545 5.241041 9.309756 3.415223 2.217192 3.129519 4.441723 3.294868 4.630750 1.103926 5.149479 2.230002 3.133829 4.148285 5.585689 4.591734 5.614117 6.915682 6.955516 5.388832 8.050022 8.058151 6.758608 2.407006 3.611315 4.415813 3.574229 4.681011 5.530419 0.000000 4.219910 7.180454 5.529793 9.015197 2.934477 2.204933 2.852927 4.319740 3.194728 4.365181 1.106296 4.776336 2.221063 3.315258 2.966946 5.370949 4.487719 5.416493 6.653153 6.717082 5.273623 7.758770 7.777385 6.404564 3.074270 2.752266 4.722461 3.954248 4.826752 5.101129 1.777772 0.000000 4.952016 6.191890 6.867099 6.471809 2.898478 3.448471 2.918035 2.188021 4.392939 2.199910 4.777109 1.107431 5.299210 4.306472 2.879202 2.811053 4.623293 3.965775 3.081121 4.974731 6.226046 4.328555 5.130083 6.981236 3.962673 2.749584 3.077323 4.805939 3.101409 2.491575 5.604580 4.880798 0.000000 5.411312 6.556240 6.888000 6.516226 3.499137 3.913047 3.537931 2.195627 4.749703 2.166054 5.436098 1.106233 5.867076 4.719303 4.128581 2.850159 5.121103 4.261224 2.751331 5.214536 6.461240 4.099989 5.156591 7.315660 3.927763 3.882083 2.468480 4.754119 2.448247 2.512397 6.087119 5.851440 1.771240 0.000000 2.573076 9.377467 3.601089 10.961917 3.014540 3.252306 4.537967 5.642577 2.189277 4.490601 2.223854 5.540858 1.105195 5.356737 3.090268 6.984311 6.666167 7.378354 8.089838 8.740619 3.281969 9.358348 9.639181 4.315355 3.815736 4.550359 5.894108 3.044223 4.834695 4.859097 2.946079 2.370326 5.704900 6.511987 0.000000 3.076910 9.526998 3.029870 11.154957 3.380780 3.200185 4.670811 5.654765 2.206974 4.620530 2.239834 5.755722 1.102454 5.235911 4.165576 7.080998 6.726860 7.483809 8.220703 8.886897 3.350630 9.523056 9.810282 4.726304 3.223737 5.081609 5.562895 2.383380 4.549618 5.170301 2.410128 3.007610 6.235399 6.602585 1.779359 0.000000 6.326533 4.910982 7.424877 7.049566 4.248894 2.784727 2.191542 3.502876 4.976145 5.050001 2.819527 4.761695 4.381060 1.106492 4.707215 3.988327 2.175778 3.486868 5.406289 4.672883 7.380898 6.246344 5.932304 8.672905 3.148296 2.554835 3.704596 5.305388 5.277852 6.074535 2.552298 2.766444 5.062541 5.645218 4.962868 4.871729 0.000000 6.523529 4.691796 7.414504 6.447486 4.299746 2.854516 2.174481 2.722903 5.084175 4.600347 3.556510 4.173400 4.911401 1.109828 5.183177 3.193578 2.188130 2.955285 4.510796 4.179318 7.494276 5.402084 5.256975 8.860783 2.650718 3.075788 2.451057 5.083913 4.535400 5.700499 3.276730 3.959220 4.783880 4.796405 5.752676 5.286541 1.781517 0.000000 2.519497 8.653614 4.848574 9.480476 2.184120 3.545118 4.160270 4.526359 2.806336 2.825837 3.960475 3.608665 3.612053 5.617473 1.103593 5.668485 6.469835 6.491220 6.299568 7.690426 3.853876 7.545454 8.159753 4.297619 4.331015 3.800643 5.176457 3.730508 3.773487 2.577241 5.057793 3.920041 3.277034 4.438841 3.458411 4.622134 5.803442 6.200970 0.000000 3.904345 6.926859 6.090457 7.829614 2.213019 2.939550 2.891488 3.330296 3.514398 2.779891 3.627181 2.777898 4.015462 4.306965 1.102841 4.207196 4.893430 4.872650 4.942652 6.012195 5.301627 6.087596 6.545030 5.986901 3.904389 2.245347 4.230443 4.367832 3.834981 3.019416 4.647750 3.381054 2.207143 3.774272 4.061026 5.097517 4.598507 5.060902 1.786594 0.000000 3.081670 7.941333 5.148540 9.239594 2.218030 2.841333 3.449291 4.403446 2.777924 3.522895 2.713344 4.093207 2.751607 4.638211 1.104236 5.500366 5.553771 5.962417 6.457932 7.206999 4.395396 7.635874 7.957063 5.130542 3.856893 2.961043 5.077746 3.847044 4.363982 3.797737 3.789529 2.322129 3.837886 5.139957 2.459277 3.843385 4.536592 5.360712 1.779989 1.780542 0.000000 7.704210 2.901737 9.234087 5.107677 5.360344 4.283003 2.927142 3.668143 6.537392 5.810433 4.741860 4.915237 6.240585 2.181137 5.365268 3.226218 1.109799 2.149066 4.426484 2.863497 8.952589 4.828145 4.184360 10.072590 4.839113 2.655607 4.283491 6.998434 6.292276 6.706451 4.823984 4.365127 4.836388 5.667815 6.645996 6.960731 2.415656 3.086214 6.408699 4.750064 5.348458 0.000000 8.444600 2.547432 9.649797 4.901416 6.062799 4.756202 3.496082 3.933161 7.111175 6.333238 5.304097 5.436731 6.829470 2.196328 6.467024 3.386441 1.105860 2.155821 4.540520 2.692063 9.572506 4.828527 4.065078 10.834341 4.925904 3.760403 4.114554 7.321666 6.530226 7.345049 5.086200 5.231827 5.668888 6.000400 7.447937 7.348671 2.602527 2.460111 7.525884 5.982762 6.543782 1.759088 0.000000 7.342943 5.295099 8.868345 4.658971 5.185434 5.200769 4.247850 2.780055 6.570025 4.101736 6.704406 2.649602 7.468547 4.986885 5.594417 2.181044 4.770782 3.446431 1.093334 3.890127 8.460351 2.156785 3.406814 9.323095 5.254994 4.463128 3.134391 6.618017 4.370405 4.504291 7.219149 6.958144 2.803961 2.053911 8.105875 8.226934 6.045141 5.086373 6.042569 4.923745 6.493237 5.328719 5.494079 0.000000 9.717415 4.612397 11.305000 2.800821 7.451656 7.247940 5.993821 4.756377 8.899122 6.527787 8.645734 5.009237 9.628400 6.288882 7.668267 3.465750 5.472473 3.952345 2.184365 3.443053 10.889432 1.097175 2.179633 11.738572 7.355693 6.042915 5.116677 8.998930 6.820672 6.931625 9.048177 8.737612 4.917272 4.534619 10.225653 10.404476 7.324849 6.429932 8.178028 6.816445 8.445637 5.902818 5.902115 2.484930 0.000000 2.656943 12.506033 3.180444 13.491744 5.067104 6.285825 7.547560 8.030787 4.077964 5.746267 6.002181 7.136923 4.595485 8.793307 4.882048 9.428910 10.007324 10.268787 10.097019 11.583485 2.159308 11.442532 12.121703 1.103807 6.638726 7.492543 8.276492 4.552729 6.053081 5.274895 6.822230 6.240529 7.168608 7.751058 4.095851 4.864566 8.709816 9.109924 4.162180 5.876248 4.844746 10.034153 10.938392 9.691032 12.038328 0.000000 2.657221 12.350830 3.179980 13.027621 4.876130 6.268833 7.454462 7.588591 4.072487 5.065278 6.405949 6.480088 5.112673 8.813131 4.936862 8.972787 9.983388 10.005191 9.438868 11.283634 2.159839 10.796798 11.645000 1.103835 6.462916 7.513348 7.751988 4.282946 5.254710 4.374092 7.257759 6.813617 6.596662 6.870468 4.947382 5.426675 8.946330 9.022712 4.106197 5.830687 5.284487 10.147270 10.937298 8.869592 11.273259 1.777776 0.000000 3.335583 13.384107 2.625932 14.291203 5.803663 6.954135 8.327598 8.645750 4.601223 6.230954 6.776034 7.742822 5.277660 9.523191 6.040263 10.118064 10.838288 11.052063 10.729414 12.397471 2.151085 12.120609 12.887718 1.099395 7.026609 8.486804 8.675354 4.649222 6.231275 5.753225 7.448597 7.259835 7.986905 8.194797 5.072667 5.247280 9.505640 9.642109 5.389522 7.058905 6.157509 11.027016 11.709498 10.228688 12.672543 1.802371 1.802106 0.000000 10.943268 0.993747 12.470399 2.125120 8.450637 7.531161 6.018810 5.788891 9.797271 8.308506 8.362005 6.944758 9.811341 5.304291 8.546514 4.406376 3.797309 3.245311 4.608095 1.959641 12.197844 3.830031 2.431060 13.286645 7.795158 5.929354 6.189349 10.065707 8.656577 9.103201 8.385474 8.147387 6.848380 7.153971 10.330124 10.499003 5.904578 5.626382 9.447922 7.709056 8.813272 3.852957 3.502796 5.678957 4.544112 13.369982 13.162993 14.252095 0.000000 11.540797 3.671452 13.156152 0.986350 9.125015 8.618761 7.165088 6.290216 10.589541 8.482580 9.816941 6.944187 11.038509 6.995629 9.233282 4.767139 5.744308 4.455590 4.006692 3.232957 12.777743 2.612735 2.005412 13.707637 8.794215 7.108694 6.670680 10.763863 8.809261 9.027433 10.060842 9.748192 6.783335 6.710181 11.598657 11.801864 7.887083 7.198878 9.896553 8.305735 9.811352 5.993651 5.818538 4.730399 2.489823 13.910102 13.342906 14.674337 3.085773 0.000000 C20H26O4 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 0 304.2115999999998 AuxInfo=1/0/N:24,15,14,17,19,11,22,13,12,10,21,16,8,7,18,6,23,9,20,5,3,4,2,1/CRV:5.3,7.3,11.3,12.3,15.3,17.3,19.3,21.1/rA:50OOO1OCCCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s8s10;s9s11;s7;s5;s8;s14;s16s17;s16;s2s18;s1s3;s19;s4s20s22;s21;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s19;s22;s24;s24;s24;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7160899 0.0979431 0.0901318 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= 19306 NPrTT= 97602 LenC2= 16264 LenP2D= 50948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.98D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 273 274 274 275 276 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1076.74727294550 -1076.76954838267 -0.022275437176 -1077.07253104823 -0.302982665562 -1075.83316935394 1.239361694292 -1077.11902891942 -1.285859565476 -1077.24790235940 -0.128873439980 -1077.25103163215 -0.003129272754 -1077.25139500512 -0.000363372964 -1077.25146215860 -0.000067153479 -1077.25147033749 -0.000008178890 -1077.25202788624 -0.000557548756 -1077.25203721239 -0.000009326146 -1077.25203542870 0.000001783686 -1077.25203751646 -0.000002087757 -1077.25203758058 -0.000000064123 -1077.25203758495 -0.000000004368 -1077.25203758529 -0.000000000346 -1077.25203758540 -0.000000000107 -1077.25203758546 -0.000000000060 -1077.25203759 19 1.071895249084e+03 -6.731222595842e+03 2.472638646091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278434 IEndB= 278434 NGot= 402653184 MDV= 402476947 LenX= 402476947 LenY= 402391242 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652388 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= 730000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 3.69D+02 9.29D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.05D+02 2.60D+00. 150 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 3.32D-01 5.13D-02. 150 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.32D-04 6.82D-04. 82 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.21D-08 1.03D-05. 7 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.58D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.72D-15 5.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 692 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.486 -1.422 215.029 8.238 1.203 150.459 443.737 5.335 401.275 35.115 3.756 291.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9996.100S 2017-09-14T13:20:19.000+02:00 -18.80424 -18.79704 -18.78202 -18.75487 -10.02534 -9.96345 -9.95523 -9.94920 -9.90768 -9.90741 -9.90556 -9.90542 -9.90447 -9.90195 -9.89552 -9.89533 -9.89445 -9.89187 -9.89070 -9.89037 -9.88952 -9.88874 -9.88623 -9.87594 -0.99968 -0.98332 -0.95401 -0.92355 -0.78978 -0.77543 -0.73625 -0.71201 -0.69105 -0.68367 -0.67250 -0.65377 -0.63787 -0.62189 -0.60690 -0.57252 -0.56147 -0.55271 -0.53774 -0.51678 -0.51614 -0.48276 -0.47936 -0.47276 -0.46172 -0.43902 -0.43235 -0.42394 -0.41580 -0.41019 -0.40642 -0.40150 -0.38783 -0.38661 -0.38119 -0.37571 -0.37140 -0.36225 -0.35919 -0.35468 -0.34895 -0.34540 -0.33882 -0.33609 -0.32275 -0.32070 -0.32002 -0.31707 -0.31298 -0.30214 -0.30049 -0.29835 -0.29080 -0.28753 -0.28379 -0.27966 -0.27248 -0.26741 -0.26448 -0.25447 -0.24481 -0.23788 -0.22137 -0.19957 -0.18007 -0.04054 -0.02662 -0.01722 0.01314 0.05504 0.06927 0.07342 0.08361 0.08815 0.09083 0.10013 0.10300 0.10587 0.11375 0.11427 0.11743 0.12698 0.13169 0.13484 0.13569 0.13737 0.14328 0.14893 0.15261 0.15702 0.15924 0.16278 0.16957 0.17315 0.17427 0.17589 0.18224 0.18615 0.18818 0.19344 0.19612 0.20147 0.20727 0.21118 0.21640 0.22158 0.22490 0.23108 0.23880 0.24079 0.24805 0.25053 0.25318 0.25619 0.26330 0.26780 0.27460 0.27811 0.28237 0.28785 0.28909 0.29486 0.30034 0.30615 0.31737 0.32024 0.32836 0.33296 0.34077 0.34830 0.35307 0.35782 0.36125 0.37119 0.37547 0.38080 0.38244 0.38715 0.39145 0.39483 0.40213 0.40930 0.41421 0.41541 0.41967 0.43206 0.43561 0.44269 0.45033 0.45444 0.46091 0.46490 0.47842 0.48272 0.49417 0.50366 0.50672 0.51518 0.52183 0.52785 0.54175 0.55050 0.55540 0.55963 0.56360 0.57419 0.58437 0.59810 0.60335 0.60702 0.61821 0.63072 0.64171 0.65042 0.66006 0.67368 0.68863 0.70206 0.70952 0.71679 0.72207 0.76167 0.76823 0.77399 0.79601 0.80990 0.82935 0.83779 0.85118 0.86277 0.87148 0.87695 0.88018 0.89241 0.91206 0.91640 0.92603 0.94403 0.94675 0.96163 0.96989 0.98215 0.98316 1.00723 1.02619 1.04074 1.05126 1.05633 1.06720 1.07293 1.08892 1.09710 1.10336 1.10705 1.11676 1.12514 1.13473 1.13772 1.15037 1.15787 1.18319 1.18646 1.18968 1.20733 1.23444 1.24196 1.25959 1.28030 1.28383 1.28957 1.31564 1.33848 1.36875 1.38485 1.43982 1.45852 1.49837 1.55763 1.62037 1.65172 1.66824 1.72222 1.76385 1.82344 22.32584 22.38304 22.48968 22.56808 22.58018 22.60771 22.61431 22.61597 22.62509 22.64347 22.65816 22.67774 22.69866 22.70197 22.71236 22.73209 22.74623 22.76322 22.76891 22.82009 41.50506 41.53226 41.53522 41.55537 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 O O O O 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 -0.273232 -0.443151 -0.246995 -0.491051 0.362096 -0.127757 -0.119857 -0.174348 -0.100892 -0.526760 -0.555604 -0.483356 -0.457682 -0.510826 -0.817853 0.331519 -0.541050 0.136295 -0.387866 -0.009717 0.273358 -0.398088 0.126421 -0.762665 0.209884 0.242129 0.208066 0.260297 0.198609 0.217960 0.213363 0.229938 0.224650 0.192334 0.222020 0.236620 0.222441 0.214372 0.240698 0.222188 0.227103 0.229906 0.248675 0.224056 0.219118 0.246024 0.245837 0.245078 0.385708 0.371986 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 O O O O C C C C C C C C C C C C C C C C C C C C -0.273232 -0.057443 -0.246995 -0.119065 0.362096 0.082127 0.122272 0.033719 0.159405 -0.110191 -0.112303 -0.066372 0.000959 -0.074012 -0.127864 0.331519 -0.062468 0.136295 -0.163810 -0.009717 0.273358 -0.178970 0.126421 -0.025727 0.00000 7.57452745e-01 -1.04528828e+00 5.24417387e-01 3.05485692e+02 -1.42229721e+00 2.15028801e+02 8.23830169e+00 1.20270568e+00 1.50459058e+02 -19.4114 -2.3181 0.0002 0.0006 0.0008 7.0563 11.9050 26.9938 35.9253 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.3901 26.4880 35.8462 41.9641 67.8920 75.6601 115.2165 132.7049 143.5471 158.9170 174.9682 183.7416 212.2758 222.7001 234.5877 245.1001 260.3608 267.1960 285.1593 289.5123 294.3980 323.9885 342.9234 360.8024 373.9454 409.3652 434.2053 467.9191 477.5997 482.3753 498.3135 505.6133 511.4603 538.2185 539.3641 567.6136 574.2615 586.6722 608.4286 626.1069 657.8627 678.9077 728.4872 736.2075 756.4915 787.4266 816.6893 823.7484 832.7824 849.3938 862.3384 880.5278 899.1019 904.4548 919.5167 940.4190 956.9285 967.6481 988.4094 998.3284 1004.7556 1016.6129 1026.9370 1040.4011 1045.6480 1049.7495 1063.8533 1076.0036 1091.1929 1112.9397 1126.1957 1131.4668 1134.9166 1162.0312 1164.7361 1178.3636 1190.4067 1202.7684 1210.1612 1213.8322 1217.0134 1235.0887 1238.0483 1243.9093 1253.1355 1259.3159 1263.8591 1276.7790 1281.0083 1285.6725 1294.8863 1301.4820 1317.3755 1326.9215 1331.3855 1339.6105 1343.4661 1350.9496 1353.2788 1374.9392 1381.1103 1394.9353 1396.4024 1453.0275 1453.9816 1454.9327 1457.1748 1467.3659 1471.3158 1473.8198 1478.7187 1480.1424 1485.8170 1491.2677 1494.6757 1598.0422 1630.1893 1645.1882 2899.4598 2907.0745 2955.6774 2960.3469 2966.6135 2972.8690 2985.3574 2994.4032 2996.8434 3006.7807 3007.7472 3019.1888 3023.7447 3028.7316 3037.5822 3042.8806 3054.6711 3083.8746 3089.1336 3091.5228 3095.1755 3119.4790 3141.4186 3160.5908 3521.0669 3625.8354 1.0813 6.5731 5.6389 4.2488 3.1761 4.4838 3.5049 3.0566 3.8445 3.1100 1.8734 5.2536 1.5019 2.6084 4.0574 1.2443 2.4042 2.6210 3.0577 4.8327 4.2536 3.5044 3.1187 2.8131 2.9141 3.7015 3.8703 3.2795 4.5335 3.0037 1.1067 4.0805 3.2672 3.6984 3.8555 3.3461 3.1093 3.1237 4.2492 3.5437 3.2039 3.7280 3.1710 3.3992 2.1278 2.1286 2.2893 2.1362 2.1114 1.9713 2.4398 3.3231 1.4040 2.6131 2.4762 1.9875 1.9349 3.0002 2.0762 2.1042 2.0729 2.0891 2.1793 1.6727 2.2073 2.1644 2.3593 2.7920 1.9143 2.0436 1.5120 2.1576 1.3004 1.9959 1.5680 1.4956 1.6884 1.9167 1.7543 1.6612 1.9300 1.5054 1.8822 1.4019 1.5373 1.6023 1.5424 1.3681 2.4395 1.4075 1.4690 1.5120 1.3858 1.4670 1.3660 1.4038 1.5045 1.5398 1.5187 1.5594 1.2557 1.2159 5.5241 1.0648 1.2729 1.0475 1.0791 1.0808 1.0965 1.0797 2.8300 1.0840 2.7543 1.0726 1.0657 7.8602 7.0820 9.2674 1.0813 1.0796 1.0627 1.0740 1.0676 1.0712 1.0606 1.0486 1.0504 1.0381 1.0838 1.0639 1.0953 1.0918 1.1005 1.1021 1.1019 1.0995 1.1016 1.0992 1.0974 1.0893 1.1010 1.0932 1.0647 1.0666 0.0002 0.0027 0.0043 0.0044 0.0086 0.0151 0.0274 0.0317 0.0467 0.0463 0.0338 0.1045 0.0399 0.0762 0.1316 0.0440 0.0960 0.1103 0.1465 0.2387 0.2172 0.2167 0.2161 0.2158 0.2401 0.3655 0.4299 0.4231 0.6093 0.4118 0.1619 0.6146 0.5036 0.6312 0.6608 0.6352 0.6041 0.6335 0.9268 0.8185 0.8170 1.0124 0.9915 1.0855 0.7175 0.7776 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1.9257 22.7388 25.2746 1.4821 1.9203 13.8611 8.5784 4.6443 62.7061 2.9471 45.8004 21.1540 31.8581 32.0607 4.7160 6.6109 158.7455 34.3757 4.8859 5.8143 9.2941 10.5240 71.2430 13.2218 4.8639 14.9008 32.4445 33.8017 0.7752 18.5480 23.0920 5.3873 2.0851 0.9898 231.7668 23.9693 169.7404 15.6420 0.6443 108.7226 8.9084 2.4503 107.4733 114.3181 2.8657 30.2608 3.1127 2.5585 1.2746 1.0954 1.0714 0.7640 3.2845 2.6273 0.8674 2.2725 1.2687 53.5926 29.4698 5.1953 24.0619 6.5285 18.9599 6.0200 6.0359 8.4385 16.4711 0.7563 2.2855 125.9729 8.5686 8.1257 10.3427 11.0727 195.1452 3.1201 27.1897 37.1138 8.8896 12.8709 50.7838 24.4391 20.0926 35.0075 2.5681 9.9245 34.7923 39.8910 23.8280 35.3898 66.4045 17.6387 44.8108 21.3500 29.6711 8.7338 18.0858 13.0668 13.8943 83.8724 57.0720 8 8 8 8 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 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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