Gaussian 09 GINC-KIMIK2031 CBGUSER 000047826 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 384.3010999999997 0 1 AuxInfo=1/0/N:6,5,8,7,10,28,29,30,31,9,24,25,26,27,12,13,14,19,20,11,16,17,18,21,22,23,15,3,4,1,2/E:(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2,31.1/rA:59OO1NN2CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s11;s3;s3;s15;s15;s13s16;s14s16;s4s17;s4s18;s1s2s12;s17;s18;s21;s22;s24;s25;s26s28;s27s29;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s3;s19;s20;s24;s25;s26;s27;s28;s29;s30;s31;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18263.inp" -scrdir="/scratch/" chk=000047826.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 000047826 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 24 24 25 25 26 26 27 27 28 28 29 29 30 31 23 59 23 15 16 48 21 22 6 7 32 33 8 34 35 9 36 37 10 38 39 11 40 41 12 42 43 13 14 23 44 45 19 46 20 47 17 18 19 20 21 24 22 25 49 50 26 27 28 51 29 52 30 53 31 54 30 55 31 56 57 58 1.3592 0.9809 1.223 1.4085 1.4103 1.016 1.3471 1.347 1.5314 1.5302 1.0971 1.0972 1.5307 1.0971 1.0972 1.531 1.0973 1.0973 1.5329 1.0966 1.0965 1.5073 1.0975 1.0977 1.5289 1.0975 1.0973 1.3949 1.395 1.5128 1.0958 1.096 1.3948 1.0868 1.3948 1.0867 1.3986 1.3986 1.3948 1.395 1.4052 1.4057 1.4051 1.4057 1.0866 1.087 1.3924 1.3924 1.3918 1.087 1.3917 1.0869 1.3971 1.0885 1.3971 1.0886 1.389 1.0856 1.389 1.0856 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 23 15 15 16 21 6 6 6 7 7 32 5 5 5 8 8 34 5 5 5 9 9 36 6 6 6 10 10 38 7 7 7 11 11 40 8 8 8 12 12 42 9 9 13 10 10 10 23 23 44 11 11 19 11 11 20 3 3 17 3 3 19 15 15 21 15 15 22 13 13 16 14 14 16 4 4 17 4 4 18 1 1 2 17 17 28 18 18 29 21 21 30 22 22 31 24 24 30 25 25 31 26 26 28 27 27 29 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 59 16 48 48 22 7 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 10 38 39 38 39 39 11 40 41 40 41 41 12 42 43 42 43 43 13 14 14 23 44 45 44 45 45 19 46 46 20 47 47 17 18 18 19 20 20 21 24 24 22 25 25 16 49 49 16 50 50 17 26 26 18 27 27 2 12 12 28 51 51 29 52 52 30 53 53 31 54 54 30 55 55 31 56 56 28 57 57 29 58 58 111.8598 132.6285 112.9416 114.4298 120.0926 113.4495 108.9883 108.9519 109.3009 109.1658 106.7679 113.4702 108.987 108.9463 109.3021 109.1613 106.7554 111.1491 109.5421 109.3393 109.9344 110.0306 106.7419 111.0997 109.4753 109.6905 109.6729 109.5684 107.2529 111.6778 110.1382 110.1496 109.5208 109.3615 105.8212 112.4919 109.361 109.6697 109.2811 109.3903 106.4646 120.003 120.0013 119.9957 113.2734 109.5261 109.4399 108.0145 107.6924 108.7888 120.0046 120.6717 119.3236 120.0032 120.6614 119.3352 119.7158 119.7086 120.5756 120.0028 119.9931 120.0041 117.7713 121.7818 120.4469 117.772 121.7753 120.4527 119.9973 118.4948 121.5079 119.9951 119.2512 120.7537 121.8916 120.061 118.0474 121.8968 120.0602 118.043 123.0158 111.4056 125.5698 120.3816 122.0365 117.5812 120.3794 122.0395 117.5804 121.6513 119.771 118.5776 121.656 119.7696 118.5744 119.5008 120.2468 120.2524 119.5026 120.2496 120.2477 119.972 119.9293 120.0987 119.9663 119.9328 120.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 59 59 16 16 48 48 15 15 48 48 22 22 21 21 7 7 7 32 32 32 33 33 33 6 6 6 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 7 7 40 40 41 41 8 8 8 42 42 42 43 43 43 9 9 14 14 9 9 13 13 10 10 44 44 45 45 11 11 46 46 11 11 47 47 3 3 18 18 3 3 17 17 3 3 20 20 3 3 19 19 15 15 24 24 15 15 21 21 15 15 25 25 15 15 22 22 4 4 17 17 4 4 18 18 17 17 51 51 18 18 52 52 21 21 53 53 22 22 54 54 24 24 55 55 25 25 56 56 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 23 23 15 15 15 15 16 16 16 16 21 21 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 23 23 23 23 23 23 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 31 2 12 17 18 17 18 19 20 19 20 17 26 18 27 8 34 35 8 34 35 8 34 35 9 36 37 9 36 37 9 36 37 10 38 39 10 38 39 10 38 39 11 40 41 11 40 41 11 40 41 12 42 43 12 42 43 12 42 43 13 14 13 14 13 14 23 44 45 23 44 45 23 44 45 19 46 19 46 20 47 20 47 1 2 1 2 1 2 16 49 16 49 16 50 16 50 21 24 21 24 22 25 22 25 13 49 13 49 14 50 14 50 4 26 4 26 28 51 28 51 4 27 4 27 29 52 29 52 30 53 30 53 31 54 31 54 30 55 30 55 31 56 31 56 28 57 28 57 29 58 29 58 26 57 26 57 27 58 27 58 0.3868 179.363 -89.9499 90.0448 89.9322 -90.073 -0.0563 179.9497 -179.9371 0.0689 0.001 179.9966 0.0075 -179.9994 178.924 -59.0372 57.0954 -59.0518 62.987 179.1196 57.0996 179.1383 -64.729 -179.5122 -57.8289 58.82 58.6377 -179.6789 -63.0301 -57.807 63.8763 -179.4749 -179.461 59.2608 -58.1701 58.6756 -62.6026 179.9665 -57.7524 -179.0306 63.5385 -178.3692 59.7092 -56.6423 60.1765 -61.7451 -178.0965 -57.1055 -179.0271 64.6214 -178.4199 -56.7984 59.6014 -57.2576 64.3638 -179.2363 60.2177 -178.1609 -61.761 90.002 -89.9988 -147.7215 32.2777 -32.1787 147.8205 177.0223 -62.3321 56.848 55.3554 176.001 -64.8189 -60.8408 59.8049 178.985 179.9946 -0.1157 -0.0045 179.8851 179.9985 0.1196 -0.0023 -179.8812 -178.902 0.0426 59.5998 -121.4556 -57.7379 121.2067 0.0053 179.974 -179.8859 0.0828 0.0084 -179.9721 179.889 -0.0916 -179.9989 0.001 0.0065 -179.9937 -179.9934 -0.0035 0.0013 179.9912 -179.9931 0.0391 0.0009 -179.9669 179.9863 -0.0335 -0.0077 179.9725 -0.0078 179.9965 179.9923 -0.0034 -179.9971 -0.3042 0.0027 179.6956 -0.0085 179.9982 -179.9985 0.0082 -179.9927 0.3074 -0.0031 -179.703 -179.9904 0.0096 0.0054 -179.9946 -179.9985 -0.0029 -0.0051 179.9905 -0.0039 179.9324 -179.7102 0.2262 -0.0054 -179.9261 179.7076 -0.213 -0.0067 -179.9879 179.9933 0.0121 -0.0033 179.9824 -179.9989 -0.0132 0.0058 179.987 -179.9305 0.0506 0.0086 -179.9771 179.9292 -0.0565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 339 354 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 59 59 59 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= 29403 NPrTT= 150066 LenC2= 19550 LenP2D= 58941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 4.58D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 339 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00102 0.00209 0.00338 0.00349 0.00361 0.00393 0.00484 0.00600 0.01173 0.01565 0.01641 0.01980 0.01995 0.02021 0.02067 0.02090 0.02105 0.02107 0.02130 0.02133 0.02137 0.02151 0.02155 0.02156 0.02157 0.02161 0.02168 0.02171 0.02185 0.02189 0.02197 0.02203 0.02215 0.02223 0.02234 0.02247 0.02402 0.02496 0.02701 0.03285 0.03458 0.03477 0.03490 0.03544 0.03658 0.03679 0.04118 0.04619 0.04796 0.04806 0.04816 0.04826 0.04859 0.05178 0.05494 0.08282 0.08368 0.08410 0.08436 0.08484 0.09340 0.09597 0.12138 0.12166 0.12214 0.12247 0.12307 0.12699 0.12919 0.13320 0.15406 0.15736 0.15890 0.15972 0.15980 0.15996 0.15996 0.15999 0.16001 0.16005 0.16029 0.16037 0.16164 0.20585 0.21332 0.21680 0.21837 0.21894 0.21923 0.21968 0.21991 0.22014 0.22052 0.22142 0.22263 0.22606 0.23043 0.23173 0.23728 0.24407 0.24597 0.24746 0.24887 0.24958 0.25163 0.25284 0.25323 0.29104 0.29222 0.29317 0.29468 0.29583 0.29959 0.31159 0.32049 0.32917 0.33932 0.33949 0.33965 0.33974 0.33976 0.33991 0.33995 0.34004 0.34033 0.34060 0.34066 0.34130 0.34152 0.34277 0.34940 0.34982 0.35033 0.35155 0.35170 0.35190 0.35193 0.35260 0.35272 0.35289 0.35325 0.35563 0.35609 0.39372 0.39886 0.41866 0.42040 0.42220 0.42452 0.43582 0.44212 0.44913 0.45168 0.45513 0.45647 0.45690 0.45974 0.46345 0.46535 0.46557 0.46943 0.46981 0.47172 0.48271 0.49245 0.51197 0.53317 0.54521 0.54718 0.87280 RFO step: Lambda=-2.61230697D-08. 1 2 3 0.00314754 0.00000971 0.00000000 0.00000824 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 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 2.65875 1.88207 2.36237 2.66602 2.68852 1.93133 2.58991 2.59244 2.91988 2.91860 2.09827 2.09867 2.91998 2.09728 2.09742 2.93720 2.09585 2.09513 2.91821 2.09833 2.09850 2.87450 2.09563 2.09317 2.91049 2.09181 2.09176 2.68032 2.68252 2.86462 2.09397 2.09381 2.66438 2.07311 2.66188 2.07353 2.71450 2.71253 2.68333 2.68661 2.75632 2.71911 2.76142 2.71893 2.06782 2.07360 2.72032 2.72155 2.63388 2.07173 2.63191 2.06531 2.62950 2.06793 2.62816 2.06793 2.71376 2.07019 2.71467 2.07014 2.07026 2.07046 1.90255 2.24517 2.01272 2.00338 2.05172 1.97275 1.90881 1.90815 1.90754 1.90868 1.85415 1.97778 1.90745 1.90674 1.90698 1.90714 1.85364 1.97249 1.91247 1.91506 1.90297 1.90297 1.85407 1.96920 1.90524 1.90639 1.91244 1.91196 1.85511 1.96886 1.89157 1.89783 1.92241 1.91866 1.86112 1.95800 1.91766 1.91764 1.90897 1.90900 1.84940 2.12129 2.11077 2.05049 1.97738 1.93972 1.93944 1.88019 1.88044 1.84011 2.12745 2.08089 2.07480 2.11969 2.08447 2.07893 2.06867 2.13961 2.07298 2.13799 2.07035 2.07404 2.06637 2.14960 2.06701 2.05628 2.15980 2.06574 2.09352 2.09575 2.09389 2.10109 2.09528 2.08673 2.15446 2.05325 2.07532 2.16260 2.04486 2.07515 2.12308 1.93604 2.22406 2.11250 2.09277 2.07711 2.11131 2.08523 2.08662 2.11177 2.03958 2.13181 2.11185 2.03846 2.13273 2.10150 2.09417 2.08736 2.10488 2.09069 2.08758 2.09683 2.09924 2.08693 2.09518 2.09949 2.08835 -0.00023 -3.14156 -2.32143 0.88781 0.58285 -2.49109 0.29079 -2.89435 -2.61455 0.48349 0.03584 -3.12469 0.02022 3.12492 -3.12443 -0.99333 1.02796 -0.99506 1.13605 -3.12585 1.02839 -3.12369 -1.10241 -3.11735 -0.99136 1.03798 1.03574 -3.12145 -1.09211 -0.98728 1.13871 -3.11514 -3.12836 1.02414 -0.99746 1.02346 -1.10723 -3.12883 -0.99779 -3.12847 1.13311 -3.13579 1.01396 -1.00269 1.01607 -1.11736 -3.13401 -1.00116 -3.13459 1.13195 -3.13329 -1.00580 1.02238 -1.00667 1.12082 -3.13419 1.02214 -3.13356 -1.10538 1.75442 -1.34753 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-0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00007 0.00013 0.00063 0.00054 0.00033 0.00024 -0.00051 -0.00050 -0.00022 -0.00021 -0.00005 -0.00007 -0.00005 -0.00002 0.00181 0.00174 0.00172 0.00169 0.00162 0.00160 0.00168 0.00161 0.00159 0.00069 0.00079 0.00079 0.00078 0.00089 0.00088 0.00078 0.00088 0.00087 0.00078 0.00082 0.00081 0.00085 0.00088 0.00088 0.00085 0.00088 0.00087 0.00142 0.00132 0.00134 0.00133 0.00122 0.00125 0.00132 0.00122 0.00124 0.00103 0.00102 0.00101 0.00097 0.00096 0.00094 0.00095 0.00094 0.00092 0.00196 0.00193 0.00203 0.00201 0.00199 0.00197 0.00142 0.00137 0.00137 0.00146 0.00141 0.00141 0.00144 0.00140 0.00139 -0.00003 -0.00007 -0.00001 -0.00004 -0.00002 0.00006 -0.00005 0.00003 0.00041 0.00048 0.00047 0.00054 0.00047 0.00053 0.00005 -0.00002 0.00009 0.00002 0.00005 0.00008 -0.00003 0.00000 -0.00019 -0.00014 -0.00011 -0.00006 0.00011 0.00008 0.00002 -0.00001 -0.00004 0.00003 -0.00005 0.00002 -0.00002 -0.00004 0.00000 -0.00003 0.00013 0.00015 0.00008 0.00010 -0.00014 -0.00018 -0.00008 -0.00012 0.00007 0.00003 0.00009 0.00006 -0.00002 0.00001 -0.00005 -0.00002 -0.00003 -0.00002 -0.00005 -0.00004 -0.00006 -0.00006 -0.00003 -0.00002 0.00001 -0.00001 0.00005 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00004 0.00007 0.00006 0.00002 0.00001 0.00001 0.00000 2.65875 1.88207 2.36237 2.66604 2.68855 1.93132 2.58992 2.59242 2.91988 2.91860 2.09827 2.09867 2.91997 2.09728 2.09742 2.93718 2.09586 2.09512 2.91822 2.09832 2.09851 2.87451 2.09564 2.09317 2.91049 2.09182 2.09176 2.68030 2.68253 2.86461 2.09398 2.09380 2.66439 2.07311 2.66187 2.07353 2.71449 2.71252 2.68331 2.68663 2.75633 2.71909 2.76143 2.71894 2.06782 2.07360 2.72031 2.72156 2.63389 2.07173 2.63190 2.06530 2.62951 2.06793 2.62815 2.06793 2.71375 2.07019 2.71467 2.07014 2.07026 2.07046 1.90254 2.24504 2.01281 2.00337 2.05172 1.97275 1.90878 1.90816 1.90746 1.90877 1.85415 1.97778 1.90742 1.90676 1.90695 1.90720 1.85363 1.97248 1.91251 1.91501 1.90303 1.90293 1.85406 1.96920 1.90518 1.90646 1.91244 1.91194 1.85510 1.96892 1.89157 1.89782 1.92246 1.91857 1.86110 1.95797 1.91763 1.91766 1.90899 1.90902 1.84939 2.12126 2.11079 2.05048 1.97738 1.93968 1.93946 1.88017 1.88046 1.84012 2.12747 2.08088 2.07479 2.11968 2.08449 2.07892 2.06872 2.13956 2.07298 2.13799 2.07034 2.07405 2.06637 2.14960 2.06702 2.05630 2.15976 2.06576 2.09351 2.09572 2.09392 2.10109 2.09529 2.08673 2.15447 2.05325 2.07532 2.16259 2.04489 2.07514 2.12309 1.93604 2.22406 2.11249 2.09278 2.07710 2.11130 2.08521 2.08665 2.11177 2.03958 2.13181 2.11185 2.03848 2.13272 2.10150 2.09416 2.08737 2.10487 2.09070 2.08758 2.09683 2.09923 2.08694 2.09520 2.09948 2.08835 -0.00016 -3.14142 -2.32081 0.88835 0.58318 -2.49085 0.29028 -2.89485 -2.61477 0.48328 0.03579 -3.12476 0.02017 3.12491 -3.12263 -0.99159 1.02968 -0.99337 1.13767 -3.12425 1.03007 -3.12208 -1.10082 -3.11666 -0.99057 1.03877 1.03653 -3.12057 -1.09123 -0.98650 1.13959 -3.11427 -3.12758 1.02496 -0.99665 1.02430 -1.10635 -3.12796 -0.99694 -3.12759 1.13398 -3.13437 1.01528 -1.00135 1.01740 -1.11614 -3.13277 -0.99984 -3.13337 1.13318 -3.13226 -1.00478 1.02338 -1.00570 1.12178 -3.13324 1.02309 -3.13262 -1.10446 1.75638 -1.34561 -2.41072 0.77048 -0.36493 2.81627 -3.13662 -1.01682 1.02654 1.01416 3.13397 -1.10587 -1.00416 1.11565 -3.12419 -3.09753 0.03322 0.00576 3.13652 3.10994 -0.04662 0.00640 3.13302 -3.13951 0.00243 0.99079 -2.15046 -0.98668 2.15526 -0.01214 3.12094 3.14026 -0.00985 -0.01215 3.11570 -3.13882 -0.01097 -3.06199 0.10151 0.01466 -3.10502 3.10928 0.02479 0.03540 -3.04908 3.10422 -0.02887 0.00625 -3.12684 -3.09405 0.06122 0.00563 -3.12228 -0.05360 3.10718 3.06714 -0.05527 -3.11531 0.07000 0.04820 -3.04968 -0.05604 3.12300 3.03159 -0.07255 3.13827 0.00382 0.05408 -3.08037 -3.10038 0.03374 0.02314 -3.12592 -3.06644 0.05739 0.04021 -3.11914 -0.00788 -3.13018 3.09038 -0.03192 -0.00167 -3.13520 3.13278 -0.00075 0.01776 3.13903 -3.11597 0.00531 0.01264 3.13498 -3.11021 0.01212 -0.02601 3.13575 3.09636 -0.02506 -0.03286 3.12786 3.10069 -0.02177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.020305 0.003148 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.150416e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 24 24 25 25 26 26 27 27 28 28 29 29 30 31 23 59 23 15 16 48 21 22 6 7 32 33 8 34 35 9 36 37 10 38 39 11 40 41 12 42 43 13 14 23 44 45 19 46 20 47 17 18 19 20 21 24 22 25 49 50 26 27 28 51 29 52 30 53 31 54 30 55 31 56 57 58 1.4069 0.9959 1.2501 1.4108 1.4227 1.022 1.3705 1.3719 1.5451 1.5445 1.1104 1.1106 1.5452 1.1098 1.1099 1.5543 1.1091 1.1087 1.5442 1.1104 1.1105 1.5211 1.109 1.1077 1.5402 1.1069 1.1069 1.4184 1.4195 1.5159 1.1081 1.108 1.4099 1.097 1.4086 1.0973 1.4365 1.4354 1.42 1.4217 1.4586 1.4389 1.4613 1.4388 1.0942 1.0973 1.4395 1.4402 1.3938 1.0963 1.3927 1.0929 1.3915 1.0943 1.3908 1.0943 1.4361 1.0955 1.4365 1.0955 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 23 15 15 16 21 6 6 6 7 7 32 5 5 5 8 8 34 5 5 5 9 9 36 6 6 6 10 10 38 7 7 7 11 11 40 8 8 8 12 12 42 9 9 13 10 10 10 23 23 44 11 11 19 11 11 20 3 3 17 3 3 19 15 15 21 15 15 22 13 13 16 14 14 16 4 4 17 4 4 18 1 1 2 17 17 28 18 18 29 21 21 30 22 22 31 24 24 30 25 25 31 26 26 28 27 27 29 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 59 16 48 48 22 7 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 10 38 39 38 39 39 11 40 41 40 41 41 12 42 43 42 43 43 13 14 14 23 44 45 44 45 45 19 46 46 20 47 47 17 18 18 19 20 20 21 24 24 22 25 25 16 49 49 16 50 50 17 26 26 18 27 27 2 12 12 28 51 51 29 52 52 30 53 53 31 54 54 30 55 55 31 56 56 28 57 57 29 58 58 109.0078 128.639 115.3206 114.7852 117.5549 113.03 109.3668 109.329 109.2939 109.3591 106.2352 113.3185 109.2888 109.2482 109.2618 109.2709 106.206 113.0156 109.5766 109.725 109.0321 109.0321 106.2302 112.8267 109.1619 109.2279 109.5749 109.5474 106.2899 112.8073 108.3789 108.7374 110.1458 109.931 106.6341 112.185 109.8737 109.8727 109.3758 109.3776 105.9627 121.5407 120.938 117.4842 113.2955 111.1376 111.1215 107.7267 107.7412 105.4308 121.8938 119.2261 118.8773 121.4491 119.4316 119.1138 118.5259 122.5904 118.7729 122.4977 118.6224 118.8339 118.3945 123.163 118.431 117.8163 123.7473 118.3582 119.9501 120.0774 119.9708 120.3835 120.051 119.5609 123.4415 117.6428 118.907 123.9079 117.1619 118.8974 121.6436 110.9272 127.4292 121.0373 119.9067 119.0095 120.9692 119.4751 119.5545 120.9957 116.8593 122.1436 121.0001 116.7951 122.1966 120.4069 119.9873 119.5967 120.6007 119.788 119.6098 120.1397 120.2777 119.5724 120.0452 120.2919 119.6538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 59 59 16 16 48 48 15 15 48 48 22 22 21 21 7 7 7 32 32 32 33 33 33 6 6 6 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 7 7 40 40 41 41 8 8 8 42 42 42 43 43 43 9 9 14 14 9 9 13 13 10 10 44 44 45 45 11 11 46 46 11 11 47 47 3 3 18 18 3 3 17 17 3 3 20 20 3 3 19 19 15 15 24 24 15 15 21 21 15 15 25 25 15 15 22 22 4 4 17 17 4 4 18 18 17 17 51 51 18 18 52 52 21 21 53 53 22 22 54 54 24 24 55 55 25 25 56 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 23 23 15 15 15 15 16 16 16 16 21 21 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 23 23 23 23 23 23 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 2 12 17 18 17 18 19 20 19 20 17 26 18 27 8 34 35 8 34 35 8 34 35 9 36 37 9 36 37 9 36 37 10 38 39 10 38 39 10 38 39 11 40 41 11 40 41 11 40 41 12 42 43 12 42 43 12 42 43 13 14 13 14 13 14 23 44 45 23 44 45 23 44 45 19 46 19 46 20 47 20 47 1 2 1 2 1 2 16 49 16 49 16 50 16 50 21 24 21 24 22 25 22 25 13 49 13 49 14 50 14 50 4 26 4 26 28 51 28 51 4 27 4 27 29 52 29 52 30 53 30 53 31 54 31 54 30 55 30 55 31 56 31 56 28 57 28 57 29 58 29 58 26 57 26 57 27 58 27 -0.013 -179.9979 -133.0083 50.8677 33.3951 -142.7289 16.6609 -165.8341 -149.8028 27.7022 2.0535 -179.0318 1.1584 179.045 -179.0169 -56.9135 58.8975 -57.0125 65.091 -179.0981 58.9223 -178.9743 -63.1633 -178.611 -56.8008 59.4718 59.3437 -178.8461 -62.5735 -56.5671 65.2431 -178.4843 -179.2418 58.6789 -57.1505 58.6397 -63.4396 -179.269 -57.1689 -179.2482 64.9224 -179.6676 58.0957 -57.4498 58.2165 -64.0201 -179.5657 -57.3621 -179.5988 64.8557 -179.5245 -57.6283 58.5778 -57.6779 64.2183 -179.5756 58.5641 -179.5397 -63.3336 100.521 -77.208 -138.2407 44.0303 -21.0235 161.2475 -179.7968 -58.3379 58.7376 58.0234 179.4822 -63.4423 -57.6169 63.8419 -179.0826 -177.4739 1.9073 0.3305 179.7117 178.1879 -2.6744 0.3696 179.5072 -179.9042 0.112 56.7409 -123.2428 -56.5595 123.4567 -0.6984 178.8177 179.9183 -0.5656 -0.6992 178.5114 -179.8395 -0.6289 -175.4281 5.8241 0.8465 -177.9013 178.1422 1.4157 2.0273 -174.6992 177.8607 -1.6559 0.3608 -179.1558 -177.2753 3.5102 0.3226 -178.8918 -3.0787 178.0196 175.7293 -3.1725 -178.4866 4.0209 2.7661 -174.7265 -3.2149 178.9329 173.6922 -4.16 179.8112 0.2185 3.1012 -176.4915 -177.6372 1.9347 1.3283 -179.0998 -175.6909 3.2913 2.3057 -178.7121 -0.4518 -179.3452 177.0629 -1.8305 -0.0961 -179.635 179.4963 -0.0426 1.0192 179.8546 -178.5298 0.3055 0.725 179.6214 -178.2014 0.695 -1.4934 179.663 177.4042 -1.4394 -1.884 179.2126 177.6558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.3010999999997 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-0.00995 0.00368 0.00666 -0.00882 0.01276 -0.01115 -0.00322 0.00058 -0.00155 0.01276 -0.01081 0.00305 -0.00582 -0.01922 -0.01324 -0.01049 -0.01270 -0.00746 0.00688 0.00398 0.00812 -0.00128 0.00742 0.00989 0.00042 -0.00888 -0.02243 0.00722 -0.00169 -0.03882 0.00140 0.05046 -0.00290 -0.02330 0.03666 -0.02706 0.00389 -0.01762 -0.02886 -0.00338 -0.00665 -0.00659 -0.01812 -0.05768 0.01571 0.04167 0.00050 0.01089 -0.02370 0.02896 0.06923 -0.13394 0.01791 -0.01109 0.03191 -0.02573 0.00061 -0.07376 -0.04543 0.01511 -0.02118 0.05295 0.05383 0.02289 0.00919 0.04134 0.00618 0.06855 -0.13822 0.07857 0.12115 0.03568 -0.00394 0.02686 0.06246 -0.18280 -0.15734 0.04466 0.00125 0.02538 -0.18104 -0.02854 0.02542 0.00795 0.00183 0.02036 -0.04040 0.26571 -0.25536 0.05856 -0.04305 -0.13505 -0.10240 -0.09552 0.01268 -0.11757 -0.19891 -0.06131 0.03577 -0.31488 -0.22144 0.51649 0.38459 0.01097 0.15666 -0.09630 0.04617 0.01490 0.00168 -0.16851 -0.00168 -0.02251 -0.11842 -0.27224 -0.08115 0.00162 -0.05986 0.18042 -0.10154 -0.00380 0.25073 0.64601 0.15204 0.07387 0.49886 0.00684 -0.00067 -0.01544 0.00104 -0.01551 -0.00292 0.00839 0.00343 0.01193 -0.00298 -0.02160 -0.00411 -0.00474 0.03078 0.00307 -0.00091 0.00011 0.03402 0.00148 0.01054 0.00188 0.01981 0.10515 0.05110 -0.09188 -0.08269 -0.00454 0.11205 0.09409 -0.11036 0.39647 0.00050 -0.44271 -0.00071 -0.00434 -0.01299 0.00001 0.00034 0.00188 0.00047 -0.00020 0.00000 -0.00007 -0.00001 -0.00001 -0.00021 0.00001 -0.00010 -0.00047 0.00073 0.00026 -0.00005 0.00013 0.00016 -0.00011 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.02497 0.01162 0.00042 -0.00008 -0.00001 0.00000 -0.00087 0.00002 0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00143 0.00000 0.00000 0.00001 0.00001 0.00006 0.00003 0.00007 0.00009 0.00016 0.00005 0.00010 0.00007 0.00027 0.00015 0.00013 0.00790 0.00809 -0.00014 -0.00013 0.00000 -0.00069 -0.00081 -0.01083 0.00789 0.01268 0.00000 0.01768 0.00019 0.00059 0.01856 0.01567 0.03455 0.02337 -0.05560 0.00003 -0.02667 -0.04514 0.00008 -0.03946 -0.03849 0.00150 0.02234 0.00010 -0.00005 -0.00080 -0.00046 0.00692 0.04414 0.00004 0.00033 0.00029 -0.00008 -0.00013 0.03426 -0.01817 0.00110 0.00302 -0.00188 0.00042 -0.00055 -0.00638 0.00642 -0.00155 -0.02810 0.00614 0.00534 0.05024 0.02868 -0.00032 0.07081 0.01668 -0.00128 0.00752 0.00617 -0.00755 -0.04304 0.00527 0.02553 0.00403 -0.00374 -0.00096 0.00188 0.00099 0.00004 0.00124 -0.03084 0.01608 -0.00003 0.00010 -0.03561 -0.00014 0.00039 0.00006 -0.00266 -0.00015 -0.00023 -0.00331 0.00038 -0.00001 -0.00015 -0.00973 0.00039 1.37390 0.00439 0.07105 -0.19026 0.01574 0.14825 0.14041 0.00901 0.01905 0.19588 0.19037 0.03970 -0.00746 -0.00492 -0.02686 -0.01049 0.03157 -0.02846 -0.04819 0.00416 0.05598 0.15167 -0.31366 0.19131 -0.10411 -0.07739 -0.53190 0.00283 0.05701 -0.01114 0.16259 0.46772 -0.22100 0.33118 -0.01068 0.20952 -0.01518 -0.22151 0.00203 -0.11099 -0.08585 0.41390 -0.19990 0.03995 0.06370 -0.07582 -0.03416 0.05280 -0.02987 -0.16186 0.07858 0.02177 0.12522 0.04069 -0.01928 0.02536 0.00714 -0.01336 -0.01471 0.05679 -0.01412 0.02462 -0.14047 0.03637 -0.13222 -0.03524 0.01692 0.02272 0.04856 -0.15083 0.07369 -0.05883 -0.20567 -0.11001 -0.25832 -0.35380 -0.17564 0.05741 0.19477 0.17592 0.04477 0.09452 0.11337 0.01344 -0.12929 -0.19932 0.12630 0.37832 0.23485 -0.06822 0.01909 0.06459 -0.14876 0.08268 -0.10470 0.02125 -0.06368 -0.14741 -0.06743 -0.08398 -0.01115 0.04463 -0.19247 0.13690 0.12159 0.11234 0.07397 -0.02095 0.00943 0.07757 -0.18968 0.10004 -0.05365 0.07995 -0.16282 0.00734 0.17456 -0.06602 0.02651 0.01140 0.09674 0.06429 0.05288 0.05164 0.08576 -0.01751 -0.01934 0.04141 -0.15212 0.03892 0.01059 -0.00187 -0.02714 -0.00735 -0.01435 -0.02548 -0.00655 0.00025 0.00528 -0.05239 -0.00900 -0.03198 0.03183 -0.03505 0.02498 0.27090 -0.72744 0.79114 -0.13389 0.02440 0.28977 0.25598 0.20244 -0.00112 0.36083 0.60647 0.19417 -0.15289 1.03126 0.66689 -1.02706 -0.72016 -0.02324 -0.28398 0.16024 0.27292 0.02555 -0.00609 -0.14641 -0.00412 0.00764 0.12899 0.14145 0.05139 -0.00460 0.05404 0.03554 -0.13961 -0.02248 -0.05968 -0.01179 0.04911 0.10191 0.52139 0.01520 0.01639 -0.03649 0.00163 -0.02941 -0.01799 -0.01517 0.00603 0.06639 -0.12307 -0.01917 -0.02275 0.04799 0.22319 -0.04147 0.00118 -0.00582 -0.38268 -0.01949 -0.08330 -0.01059 -0.06678 -0.36939 -0.12895 0.18078 0.10678 0.00538 -0.10244 -0.07299 0.06736 -0.09928 0.00645 0.33376 -0.00222 -0.00280 0.02397 -0.00005 -0.00505 -0.03605 -0.02070 0.02471 0.00003 0.01550 0.00240 -0.00057 -0.03346 0.00187 -0.03382 0.03778 -0.00334 0.00048 -0.00226 0.00516 0.00758 -0.00907 0.00006 -0.00008 0.00003 -0.00099 -0.00042 -0.00013 0.00052 -0.00375 0.00219 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -1.1747 -1.9504 -1.2688 2.6066 -176.2617 -176.1335 -174.5756 3.4526 -8.0635 0.9547 -0.6048 -0.4766 1.0813 3.4526 -8.0635 0.9547 -229.2888 41.0249 -20.5019 145.5525 -121.1247 52.8843 21.9638 -6.6837 2.0202 -36.0196 -32240.7106 -3609.9156 -983.2237 -835.6733 -317.0295 217.8590 -8.6527 -55.2315 26.7200 -6959.5374 -6197.9210 -835.0539 171.7791 46.0867 -74.7498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.3010999999997 AuxInfo=1/0/N:6,5,8,7,10,28,29,30,31,9,24,25,26,27,12,13,14,19,20,11,16,17,18,21,22,23,15,3,4,1,2/E:(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2,31.1/rA:59OO1NN2CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s11;s3;s3;s15;s15;s13s16;s14s16;s4s17;s4s18;s1s2s12;s17;s18;s21;s22;s24;s25;s26s28;s27s29;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s3;s19;s20;s24;s25;s26;s27;s28;s29;s30;s31;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2994504 0.0319647 0.0299279 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= 327 327 327 327 327 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 29403 NPrTT= 150066 LenC2= 19176 LenP2D= 57936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 4.69D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 320 321 321 321 321 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1303.30305174762 -1303.50701852247 -0.203966774844 -1303.66265687668 -0.155638354214 -1302.50040955328 1.162247323401 -1303.77847768647 -1.278068133189 -1303.88126340664 -0.102785720172 -1303.88968829808 -0.008424891441 -1303.89145147142 -0.001763173339 -1303.89179372576 -0.000342254339 -1303.89183159989 -0.000037874137 -1303.89176210469 0.000069495204 -1303.89177634404 -0.000014239353 -1303.89177157200 0.000004772046 -1303.89177693768 -0.000005365686 -1303.89177720469 -0.000000267002 -1303.89177721054 -0.000000005852 -1303.89177721098 -0.000000000441 -1303.89177721099 -0.000000000015 -1303.89177721 18 1.299365044607e+03 -8.245635047163e+03 3.036951731565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424928 IEndB= 424928 NGot= 939524096 MDV= 939250131 LenX= 939250131 LenY= 939115734 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. -4.62181143e-01 -7.67357996e-01 -4.99192900e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022395092 -0.020432680 0.009115855 0.006606916 0.042763836 -0.012566345 -0.006928102 -0.008678293 -0.030110725 0.024925259 0.013055202 0.019685170 -0.002946326 0.004248376 -0.001238038 0.001553300 -0.004210636 0.000335409 -0.007919769 -0.004092904 0.002923984 -0.000473455 0.006487665 -0.001912363 0.006022075 0.000194774 -0.000785813 -0.001710000 0.000453503 0.000999611 -0.021188469 -0.012014266 0.006085322 0.002495318 0.003798949 -0.001931406 0.005942267 0.003449945 0.002535336 0.004676890 0.001273001 -0.006178179 -0.018510942 -0.005882904 0.004365910 0.029585406 0.012353465 0.007025629 -0.019313970 -0.013420188 -0.014602404 -0.021545380 -0.007643063 -0.015808588 -0.002602816 0.003703761 0.019370366 -0.004175746 -0.003901595 -0.015882824 0.013463144 -0.006997215 0.008438497 0.005108341 0.016255576 0.003841834 0.019987246 -0.025990018 0.003857342 -0.017083421 0.021062145 -0.011657660 0.001313315 -0.029436131 -0.001439258 0.005843445 0.043454901 0.007067586 0.030730320 -0.024553267 0.020806289 -0.021356159 -0.013799719 -0.016663274 -0.022987249 -0.009322613 -0.017600725 0.026601161 0.006084224 0.019974779 0.021784144 0.019182016 0.017292871 0.000284509 -0.003808280 0.007443571 -0.001895415 -0.007166897 -0.004098984 0.001564841 0.006776165 0.004005239 0.000013709 0.003733620 -0.007134352 0.001357120 0.002529969 -0.006627393 0.003438977 0.005209301 0.003641566 -0.000339289 -0.003783220 0.007567781 -0.001667905 -0.007307333 -0.004122028 -0.004240510 -0.003940272 -0.004748952 -0.002498140 -0.000732909 0.006873118 0.001612184 0.005305136 0.002546129 0.000558161 0.002901309 -0.005378683 -0.004174332 -0.007662818 -0.000413854 -0.003020331 -0.006057011 0.005226895 -0.003200972 -0.000644866 0.005698164 -0.004513281 -0.003015585 -0.003693606 -0.000642490 -0.001736384 -0.007476816 0.006400866 0.002497288 0.001903074 0.004231563 0.000101184 -0.006278339 -0.002121767 -0.007578766 -0.000958021 -0.006225432 0.003686211 -0.003287390 0.004494407 -0.002507306 0.003039339 0.001482448 0.005548432 0.001363200 -0.004711367 0.003431809 -0.003164733 -0.001129118 -0.006432047 -0.001167615 0.001634930 0.006024291 0.001592721 0.004842742 -0.002700001 0.003369387 -0.007037757 0.009883130 -0.001063610 0.043454901 0.011418647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1303.92752639133 -1303.92838779795 -0.000861406622 -1303.92839353641 -0.000005738452 -1303.92839234270 0.000001193711 -1303.92837216358 0.000020179115 -1303.92837988153 -0.000007717952 -1303.92835912873 0.000020752801 -1303.92838533150 -0.000026202773 -1303.92838627609 -0.000000944589 -1303.92838627981 -0.000000003717 -1303.92838628013 -0.000000000317 -1303.92838628027 -0.000000000140 -1303.92838628028 -0.000000000008 -1303.92838628 13 1.297231538784e+03 -8.155603470600e+03 2.993032971580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424928 IEndB= 424928 NGot= 939524096 MDV= 939250131 LenX= 939250131 LenY= 939115734 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810977 -18.769394 -14.037134 -13.985475 -10.039905 -9.965868 -9.955812 -9.940729 -9.939946 -9.924667 -9.922996 -9.919368 -9.915648 -9.913453 -9.911903 -9.910987 -9.910342 -9.909435 -9.908926 -9.907951 -9.907395 -9.906707 -9.906132 -9.904835 -9.902299 -9.898824 -9.898706 -9.895806 -9.893539 -9.892477 -9.892268 -1.017042 -0.937260 -0.883722 -0.857277 -0.781717 -0.777486 -0.760430 -0.741322 -0.730532 -0.717771 -0.694930 -0.687578 -0.679863 -0.677781 -0.665962 -0.653601 -0.628300 -0.600438 -0.585192 -0.573242 -0.565325 -0.552423 -0.537218 -0.535309 -0.522537 -0.519594 -0.515241 -0.502517 -0.496266 -0.475536 -0.470238 -0.444604 -0.441739 -0.428648 -0.428074 -0.423483 -0.418643 -0.413872 -0.412249 -0.409856 -0.401050 -0.392649 -0.388800 -0.385059 -0.381406 -0.377740 -0.374701 -0.374114 -0.369914 -0.362534 -0.359449 -0.347585 -0.339967 -0.338057 -0.335401 -0.331284 -0.326784 -0.318214 -0.316267 -0.310021 -0.309739 -0.306469 -0.302870 -0.297308 -0.295505 -0.286911 -0.284963 -0.283050 -0.279275 -0.276782 -0.275598 -0.252321 -0.235028 -0.234905 -0.228416 -0.226191 -0.200106 -0.198022 -0.173035 -0.100504 -0.052547 -0.049906 -0.043073 -0.033265 -0.029415 -0.003551 0.013119 0.036995 0.051005 0.076590 0.079946 0.083647 0.088769 0.091743 0.096155 0.103057 0.106700 0.110531 0.111196 0.126473 0.129714 0.133903 0.135292 0.136183 0.136804 0.139446 0.140718 0.143680 0.147229 0.149063 0.151819 0.154125 0.159727 0.160333 0.163584 0.168348 0.170755 0.176310 0.178842 0.181070 0.185989 0.187455 0.191239 0.201386 0.203695 0.206760 0.209662 0.213078 0.219871 0.223280 0.226968 0.229110 0.232164 0.234678 0.237438 0.241444 0.245976 0.250685 0.251680 0.255604 0.262992 0.269828 0.274241 0.274468 0.281900 0.282489 0.285180 0.293631 0.298217 0.299783 0.304730 0.306208 0.306867 0.311442 0.312252 0.317069 0.322924 0.326990 0.333027 0.336178 0.342978 0.344988 0.352317 0.353730 0.356670 0.359270 0.360576 0.366305 0.368099 0.370844 0.372466 0.373744 0.379167 0.380697 0.382134 0.383929 0.388106 0.392786 0.394883 0.399340 0.405462 0.408433 0.411421 0.411576 0.416368 0.424681 0.429667 0.431482 0.433973 0.438005 0.441337 0.445201 0.450711 0.461377 0.466692 0.469924 0.477459 0.482317 0.486600 0.490107 0.499473 0.501483 0.509046 0.512045 0.518688 0.523248 0.536352 0.543770 0.546216 0.551711 0.560087 0.567093 0.578687 0.581269 0.598403 0.606981 0.609155 0.617004 0.619506 0.628434 0.632113 0.632385 0.648830 0.650330 0.654362 0.662074 0.667833 0.673925 0.687317 0.700330 0.708098 0.717303 0.727128 0.750264 0.753817 0.762955 0.782906 0.794131 0.802539 0.803792 0.807488 0.836386 0.842997 0.858156 0.867863 0.880450 0.893194 0.899419 0.916873 0.927797 0.931735 0.936536 0.943332 0.952754 0.953038 0.968448 0.970127 0.974841 0.978602 0.982440 0.987092 1.003804 1.008545 1.012140 1.018143 1.026698 1.029196 1.036862 1.050612 1.066829 1.072255 1.089208 1.094523 1.110255 1.127072 1.136705 1.143524 1.148870 1.159501 1.164391 1.168451 1.175817 1.179983 1.191998 1.205643 1.213421 1.239428 1.249181 1.258582 1.273330 1.301846 1.309441 1.355899 1.362921 1.407422 1.429458 1.472792 1.478488 1.506646 1.519038 1.535066 1.563318 1.565810 1.676182 22.272034 22.351075 22.392859 22.449730 22.506102 22.511752 22.543139 22.565392 22.570992 22.572010 22.579278 22.603021 22.610724 22.635734 22.638322 22.660244 22.677230 22.679901 22.683297 22.689934 22.690425 22.691742 22.725102 22.757475 22.775605 22.784601 22.797615 31.553438 31.588262 41.450723 41.519989 29.116234 29.117233 22.045246 22.045274 15.957879 15.954907 15.956803 15.953407 15.953567 15.952503 15.952859 15.955912 15.954397 15.955761 15.955754 15.955402 15.954438 15.955638 15.955358 15.954817 15.954035 15.954670 15.954258 15.954036 15.953981 15.958038 15.956907 15.958110 15.958074 15.958287 15.957773 2.510670 2.858682 1.812465 1.830895 1.524264 1.506555 1.613298 1.362865 1.517624 1.495662 1.516720 1.610532 1.622736 1.652990 1.590079 1.675964 1.585691 1.609339 1.576211 1.546633 1.466107 1.602049 1.582581 1.523403 1.544037 1.164639 1.363380 1.494690 1.285335 1.283303 1.274332 1.647055 0.921240 1.109428 1.460200 1.299110 1.288627 1.277707 2.189088 1.334956 1.346083 1.244267 1.216120 1.236674 1.234223 1.207251 1.213592 1.446657 1.151326 1.378280 1.304622 1.399975 1.443837 1.696850 1.378018 1.245180 1.002173 1.502301 1.432649 1.286441 1.370508 1.353919 1.382588 1.237002 1.285257 1.186246 1.183741 1.162969 1.168840 2.162844 1.475116 1.324480 2.167994 1.395003 1.154014 1.202683 1.878744 1.371533 1.533070 1.490007 2.265009 1.460156 1.373784 1.463832 1.536751 1.652893 1.591679 1.558462 1.394558 1.081818 1.010759 1.132502 1.244434 1.714959 1.410903 1.192407 1.177321 1.209840 1.123455 1.378908 1.272020 1.488620 1.180192 1.544466 1.114649 1.578380 1.487091 1.257100 1.789490 1.266271 1.227133 1.263419 1.287593 1.343972 1.232291 1.504715 1.501810 1.657603 1.348187 1.290899 1.314988 1.123623 1.109984 1.517005 1.348919 1.340869 1.492305 1.480976 1.197274 1.381182 1.308111 1.498205 1.346581 1.932086 1.549016 1.454913 1.219439 1.499080 1.226018 1.495942 1.514308 1.589002 1.158943 1.479206 1.454133 1.405508 1.500461 1.314084 1.379742 1.045029 1.711740 1.607763 1.425416 1.591955 1.575141 1.525580 1.527904 1.677691 1.810606 1.558690 1.635758 1.533773 1.738069 1.707642 1.801366 1.667968 1.970623 1.527513 1.852816 1.673654 1.626589 1.852761 1.598368 2.045887 1.696351 2.114744 1.785888 1.661967 1.661562 1.963627 1.805525 1.925852 2.063525 1.934598 1.878868 1.786145 1.976535 1.878046 2.155479 2.108535 2.044964 1.924540 2.179771 1.895893 2.044253 1.992807 2.091233 1.813429 2.063348 2.302180 3.170384 2.189801 1.909650 2.104684 2.507097 2.276710 2.105693 2.069826 1.751175 2.131443 2.086081 2.199933 2.324162 1.787593 2.169061 2.520425 2.707592 2.669917 1.861718 2.787558 2.219202 2.985554 2.442330 2.437948 2.392686 2.385567 2.347468 2.274477 2.492123 1.915263 2.789301 2.247760 2.350981 2.191772 2.300265 2.790585 2.399303 2.292543 2.457275 2.435003 2.307826 2.276234 3.025402 2.713315 2.679826 2.694878 3.009223 2.702395 3.013261 2.894398 2.774535 2.865577 2.891149 2.996335 2.898422 2.853772 2.864066 2.943130 2.956867 2.504710 2.932253 2.919708 2.868717 2.923786 2.878624 2.852037 2.846461 2.905160 2.833902 2.579606 2.727750 2.844621 2.723691 2.658258 2.819498 2.682611 2.785643 2.740941 2.563585 2.561829 2.784935 2.662701 2.613506 2.621781 2.807719 2.736917 2.701999 3.176296 2.776107 2.735585 2.838106 2.745230 2.776287 2.806193 2.869868 2.810388 2.976614 2.973738 2.996787 3.972034 3.132446 4.595968 4.064453 5.155400 57.411739 57.407909 57.404519 57.406903 57.414203 57.412838 57.412388 57.399715 57.406645 57.406270 57.404997 57.414800 57.408580 57.405950 57.401174 57.389060 57.380634 57.398054 57.372055 57.391614 57.390986 57.401706 57.401124 57.394492 57.383459 57.382431 57.383417 80.070084 80.066912 105.854758 105.843190 1.297231538784D+03 PT26783.900S 2017-05-13T22:47:06.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13229 0.85943 0.95194 0.86740 1.02000 1.19993 1.25796 0.20899 0.40176 0.49721 1.13248 0.85921 0.97519 0.83840 1.29089 1.08455 1.02415 0.44210 0.21306 0.35691 1.15894 0.83127 0.79693 0.76531 0.97660 1.21508 0.97532 0.14845 0.46164 0.19534 1.15964 0.83033 0.87971 0.75187 1.03543 0.97173 0.95131 0.23559 -0.10270 0.26538 1.17426 0.81419 0.72476 0.60406 0.87085 0.88618 0.91696 0.04985 0.13719 0.20102 1.17426 0.81419 0.72467 0.60594 0.86594 0.88781 0.91993 0.05253 0.14152 0.20868 1.17428 0.81417 0.72751 0.60188 0.86431 0.88402 0.92175 0.05787 0.12860 0.22410 1.17426 0.81420 0.72467 0.60621 0.87098 0.88482 0.91856 0.05695 0.13344 0.19842 1.17422 0.81412 0.72222 0.67769 0.87521 0.88948 0.93042 0.08692 0.15764 0.26058 1.17425 0.81424 0.72429 0.60573 0.84957 0.89759 0.93003 0.04446 0.11958 0.21964 1.17432 0.81394 0.75253 0.37009 0.89790 0.80446 0.91305 -0.12433 0.13205 -0.27232 1.17420 0.81417 0.72837 0.62109 0.87870 0.88905 0.93743 0.08443 0.15083 0.22143 1.17436 0.81397 0.75131 0.54616 0.90935 0.78808 0.93495 0.09798 0.22593 0.19725 1.17435 0.81400 0.75165 0.53323 0.90974 0.79369 0.93023 0.13868 0.24374 0.13171 1.17430 0.81369 0.75928 0.34295 0.83981 0.94669 0.81201 0.07750 -0.05517 0.14470 1.17438 0.81400 0.76788 0.28684 0.81939 0.81411 0.95350 -0.08136 0.13773 -0.17937 1.17424 0.81362 0.75959 0.39685 0.88859 0.94180 0.83873 -0.02361 -0.11138 0.08211 1.17424 0.81362 0.75960 0.39672 0.88805 0.94363 0.83747 -0.00959 -0.12438 0.08123 1.17427 0.81402 0.74728 0.51206 0.92140 0.82448 0.91368 0.13432 0.24470 0.11078 1.17426 0.81407 0.74241 0.53352 0.91419 0.82983 0.91833 0.13171 0.24114 0.17566 1.17425 0.81371 0.77109 0.30876 0.86443 0.94675 0.83253 0.21403 -0.05159 0.20694 1.17425 0.81371 0.77109 0.30868 0.89957 0.89689 0.84737 0.09455 0.11779 0.15699 1.17461 0.81394 0.80952 0.21187 0.83030 0.89966 0.72433 0.08914 0.11972 0.17338 1.17433 0.81396 0.75181 0.55158 0.88162 0.92902 0.82445 0.18745 0.03104 0.23227 1.17433 0.81396 0.75183 0.55151 0.88677 0.92191 0.82645 0.16968 0.05646 0.22464 1.17435 0.81396 0.75527 0.53718 0.88338 0.92739 0.82208 0.15622 0.05812 0.19570 1.17435 0.81396 0.75527 0.53717 0.88135 0.93046 0.82096 0.20020 -0.00486 0.21471 1.17436 0.81406 0.75512 0.52748 0.87485 0.93923 0.81655 0.13688 0.05429 0.17266 1.17436 0.81406 0.75509 0.52729 0.86604 0.95181 0.81285 0.05749 0.16527 0.14122 1.17438 0.81408 0.75672 0.53136 0.86372 0.95141 0.80990 0.05107 0.14294 0.13939 1.17438 0.81408 0.75671 0.53131 0.87531 0.93496 0.81478 0.13034 0.02993 0.17337 0.51953 0.28138 0.51953 0.28325 0.51893 0.27816 0.51893 0.28004 0.51872 0.26685 0.51856 0.26414 0.51917 0.28439 0.51928 0.28285 0.51869 0.27272 0.51855 0.27173 0.51633 0.26327 0.51686 0.26293 0.51174 0.23877 0.51158 0.23906 0.52107 0.23945 0.52130 0.23952 0.50015 0.20961 0.51898 0.23285 0.52078 0.25122 0.51685 0.21483 0.51688 0.21472 0.51589 0.21797 0.51584 0.21811 0.52022 0.24122 0.52026 0.24145 0.51977 0.24094 0.51981 0.24100 0.47860 0.14462 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.396921 -0.216946 -0.524876 0.021716 -0.379323 -0.395483 -0.398490 -0.382519 -0.588503 -0.379378 0.538320 -0.499700 -0.439336 -0.421028 0.144234 0.492893 0.239474 0.239431 -0.396973 -0.475115 -0.080916 -0.080879 0.153528 -0.377520 -0.377522 -0.323641 -0.323555 -0.265487 -0.265483 -0.234973 -0.235174 0.199095 0.197214 0.202912 0.201027 0.214426 0.217297 0.196438 0.197866 0.208585 0.209726 0.220400 0.220211 0.249487 0.249366 0.239479 0.239188 0.290245 0.248169 0.228001 0.268322 0.268399 0.266141 0.266049 0.238556 0.238293 0.239290 0.239183 0.376780 0.00000 -9.96587 -9.95581 -9.94073 -9.93995 -9.92467 -9.92300 -9.91937 -9.91565 -9.91345 -9.91190 -9.91099 -9.91034 -9.90944 -9.90893 -9.90795 -9.90740 -9.90671 -9.90613 -9.90484 -9.90230 -9.89882 -9.89871 -9.89581 -9.89354 -9.89248 -9.89227 -1.01704 -0.93726 -0.88372 -0.85728 -0.78172 -0.77749 -0.76043 -0.74132 -0.73053 -0.71777 -0.69493 -0.68758 -0.67986 -0.67778 -0.66596 -0.65360 -0.62830 -0.60044 -0.58519 -0.57324 -0.56532 -0.55242 -0.53722 -0.53531 -0.52254 -0.51959 -0.51524 -0.50252 -0.49627 -0.47554 -0.47024 -0.44460 -0.44174 -0.42865 -0.42807 -0.42348 -0.41864 -0.41387 -0.41225 -0.40986 -0.40105 -0.39265 -0.38880 -0.38506 -0.38141 -0.37774 -0.37470 -0.37411 -0.36991 -0.36253 -0.35945 -0.34758 -0.33997 -0.33806 -0.33540 -0.33128 -0.32678 -0.31821 -0.31627 -0.31002 -0.30974 -0.30647 -0.30287 -0.29731 -0.29551 -0.28691 -0.28496 -0.28305 -0.27928 -0.27678 -0.27560 -0.25232 -0.23503 -0.23490 -0.22842 -0.22619 -0.20011 -0.19802 -0.17303 -0.10050 -0.05255 -0.04991 -0.04307 -0.03327 -0.02942 -0.00355 0.01312 0.03699 0.05101 0.07659 0.07995 0.08365 0.08877 0.09174 0.09616 0.10306 0.10670 0.11053 0.11120 0.12647 0.12971 0.13390 0.13529 0.13618 0.13680 0.13945 0.14072 0.14368 0.14723 0.14906 0.15182 0.15413 0.15973 0.16033 0.16358 0.16835 0.17076 0.17631 0.17884 0.18107 0.18599 0.18746 0.19124 0.20139 0.20369 0.20676 0.20966 0.21308 0.21987 0.22328 0.22697 0.22911 0.23216 0.23468 0.23744 0.24144 0.24598 0.25069 0.25168 0.25560 0.26299 0.26983 0.27424 0.27447 0.28190 0.28249 0.28518 0.29363 0.29822 0.29978 0.30473 0.30621 0.30687 0.31144 0.31225 0.31707 0.32292 0.32699 0.33303 0.33618 0.34298 0.34499 0.35232 0.35373 0.35667 0.35927 0.36058 0.36631 0.36810 0.37084 0.37247 0.37374 0.37917 0.38070 0.38213 0.38393 0.38811 0.39279 0.39488 0.39934 0.40546 0.40843 0.41142 0.41158 0.41637 0.42468 0.42967 0.43148 0.43397 0.43800 0.44134 0.44520 0.45071 0.46138 0.46669 0.46992 0.47746 0.48232 0.48660 0.49011 0.49947 0.50148 0.50905 0.51204 0.51869 0.52325 0.53635 0.54377 0.54622 0.55171 0.56009 0.56709 0.57869 0.58127 0.59840 0.60698 0.60916 0.61700 0.61951 0.62843 0.63211 0.63239 0.64883 0.65033 0.65436 0.66207 0.66783 0.67393 0.68732 0.70033 0.70810 0.71730 0.72713 0.75026 0.75382 0.76296 0.78291 0.79413 0.80254 0.80379 0.80749 0.83639 0.84300 0.85816 0.86786 0.88045 0.89319 0.89942 0.91687 0.92780 0.93173 0.93654 0.94333 0.95275 0.95304 0.96845 0.97013 0.97484 0.97860 0.98244 0.98709 1.00380 1.00854 1.01214 1.01814 1.02670 1.02920 1.03686 1.05061 1.06683 1.07225 1.08921 1.09452 1.11026 1.12707 1.13671 1.14352 1.14887 1.15950 1.16439 1.16845 1.17582 1.17998 1.19200 1.20564 1.21342 1.23943 1.24918 1.25858 1.27333 1.30185 1.30944 1.35590 1.36292 1.40742 1.42946 1.47279 1.47849 1.50665 1.51904 1.53507 1.56332 1.56581 1.67618 22.27203 22.35107 22.39286 22.44973 22.50610 22.51175 22.54314 22.56539 22.57099 22.57201 22.57928 22.60302 22.61072 22.63573 22.63832 22.66024 22.67723 22.67990 22.68330 22.68993 22.69043 22.69174 22.72510 22.75747 22.77560 22.78460 22.79762 31.55344 31.58826 41.45072 41.51999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81098 -18.76939 -14.03713 -13.98547 -10.03991 -9.96587 -9.95581 -9.94073 -9.93995 -9.92467 -9.92300 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13238 0.85936 0.95496 0.89071 0.99489 1.18938 1.25684 0.21637 0.41626 0.50673 1.13255 0.85916 0.97815 0.85288 1.30126 1.05339 1.01926 0.45515 0.21921 0.35977 1.15904 0.83119 0.80767 0.77509 0.97832 1.13970 1.01555 0.16419 0.40227 0.23640 1.15976 0.83023 0.88460 0.78461 1.06175 0.92122 0.93679 0.28643 -0.06317 0.23927 1.17431 0.81422 0.72340 0.62030 0.86061 0.88046 0.91166 0.04824 0.13887 0.19424 1.17431 0.81421 0.72321 0.62196 0.85764 0.88132 0.91356 0.05183 0.14323 0.20559 1.17433 0.81419 0.72566 0.61879 0.85191 0.87739 0.91707 0.05136 0.13686 0.22033 1.17430 0.81422 0.72299 0.62201 0.86192 0.87968 0.91143 0.05268 0.13906 0.19023 1.17426 0.81415 0.72045 0.69279 0.86157 0.88497 0.92682 0.08024 0.15862 0.26312 1.17428 0.81426 0.72321 0.61971 0.84219 0.89273 0.92648 0.04697 0.12244 0.21308 1.17440 0.81397 0.75334 0.40537 0.88495 0.78759 0.90778 -0.10379 0.14272 -0.28588 1.17424 0.81419 0.72691 0.63578 0.86584 0.89076 0.93210 0.07597 0.15140 0.22095 1.17440 0.81400 0.75104 0.56650 0.89139 0.78351 0.93401 0.09829 0.23568 0.18900 1.17439 0.81403 0.75090 0.55436 0.89698 0.78760 0.92746 0.14680 0.22908 0.10669 1.17435 0.81382 0.75781 0.35822 0.81848 0.93515 0.81595 0.06943 -0.09902 0.11464 1.17439 0.81407 0.76185 0.34434 0.81300 0.81230 0.94355 -0.02818 0.14170 -0.19334 1.17430 0.81377 0.74731 0.48397 0.88803 0.90007 0.83464 -0.08598 -0.11140 0.12751 1.17430 0.81379 0.74918 0.44788 0.86427 0.90676 0.84997 -0.01218 -0.10642 0.08007 1.17433 0.81403 0.74887 0.52733 0.90839 0.81148 0.90933 0.12321 0.23387 0.09266 1.17433 0.81407 0.74414 0.56215 0.90092 0.81008 0.91810 0.12842 0.24450 0.16642 1.17438 0.81378 0.76610 0.40203 0.86739 0.90115 0.81035 0.14591 0.01527 0.19567 1.17439 0.81378 0.76540 0.41183 0.86364 0.88245 0.82980 0.15396 0.07552 0.13913 1.17473 0.81392 0.81086 0.24922 0.83066 0.86574 0.71100 0.09260 0.10249 0.17744 1.17436 0.81402 0.74896 0.55178 0.90104 0.90541 0.81189 0.18523 0.05172 0.23748 1.17436 0.81396 0.75283 0.54648 0.88665 0.89963 0.83195 0.18513 0.02966 0.21057 1.17440 0.81399 0.75654 0.54482 0.89667 0.89698 0.81304 0.19024 0.03949 0.18399 1.17440 0.81399 0.75584 0.54783 0.87983 0.90923 0.81894 0.19466 0.00710 0.21036 1.17441 0.81412 0.75354 0.54344 0.87531 0.92244 0.80622 0.06508 0.11010 0.20093 1.17441 0.81411 0.75305 0.54761 0.85529 0.93495 0.81489 0.08134 0.15555 0.13807 1.17442 0.81413 0.75528 0.54678 0.87258 0.92882 0.80174 0.05760 0.12701 0.15669 1.17442 0.81412 0.75518 0.55028 0.85609 0.92732 0.81935 0.09060 0.07242 0.17919 0.51372 0.29170 0.51361 0.29481 0.51345 0.28746 0.51351 0.28937 0.51438 0.27805 0.51349 0.27304 0.51362 0.29439 0.51363 0.29485 0.51239 0.28235 0.51403 0.27715 0.51219 0.26942 0.51219 0.26974 0.50589 0.24200 0.50590 0.24163 0.51615 0.24905 0.51633 0.25131 0.49678 0.20037 0.51441 0.22065 0.51536 0.25421 0.51702 0.26372 0.51544 0.21695 0.51226 0.22229 0.51242 0.22295 0.51591 0.25609 0.51595 0.25449 0.51542 0.25279 0.51558 0.25348 0.47349 0.15107 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.417873 -0.230781 -0.509430 -0.041485 -0.366288 -0.386849 -0.387885 -0.368527 -0.576991 -0.375354 0.519556 -0.488138 -0.437839 -0.388278 0.241167 0.416321 0.227768 0.232374 -0.343503 -0.463135 -0.092036 -0.109899 0.171334 -0.381881 -0.331224 -0.310162 -0.312185 -0.265585 -0.269268 -0.235051 -0.238959 0.194576 0.191581 0.199089 0.197125 0.207568 0.213466 0.191983 0.191513 0.205258 0.208820 0.218394 0.218069 0.252119 0.252474 0.234795 0.232364 0.302853 0.264940 0.230437 0.219260 0.267610 0.265441 0.264626 0.228003 0.229558 0.231788 0.230945 0.375435 0.00000 -1.16440885e+00 -6.43535655e-01 -5.21813421e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9596 -1.6357 -1.3263 3.6324 -197.1568 -175.8443 -175.2040 14.7749 -7.1405 -5.8959 -14.4218 6.8907 7.5311 14.7749 -7.1405 -5.8959 -225.5153 36.8382 -10.9432 147.8928 -96.2975 54.7126 14.5242 -1.4875 -2.6446 -56.6169 -36554.8913 -3570.0835 -1146.7687 -711.9794 -152.5869 -846.8505 206.5603 161.7510 333.1368 -7347.6706 -6721.4373 -837.8420 188.2790 74.7495 -452.3665 0 -1303.9283863 4.436E-9 3.374E-6 -10.7222442,5.1230754,5.5991687,10.9847431,-5.3088063,-4.3834296 C01 [X(C27H28N2O2)] -1.1644088 -0.6435357 -0.5218134 @ 0.000004303 0.000003621 0.000000420 -0.000000054 -0.000004115 -0.000006116 -0.000003271 -0.000009308 -0.000003620 -0.000000815 0.000001716 -0.000001093 -0.000002194 0.000000157 0.000002273 -0.000004383 -0.000004634 -0.000000718 0.000004753 -0.000006846 -0.000001909 0.000006062 0.000001838 0.000001413 -0.000003428 0.000009892 0.000006399 -0.000004424 -0.000001320 -0.000009308 0.000000871 -0.000004568 0.000003199 0.000008626 0.000008333 0.000004759 0.000002422 0.000001861 0.000002940 -0.000003868 -0.000002352 0.000005248 0.000000994 0.000004288 0.000003472 0.000004889 0.000000325 0.000001695 -0.000000137 -0.000003926 -0.000004452 -0.000000923 -0.000001200 0.000001563 -0.000000360 0.000000915 0.000001193 -0.000000425 -0.000001467 0.000001493 0.000002291 0.000002459 -0.000002872 -0.000000360 0.000002438 -0.000000660 -0.000005624 0.000003440 0.000000039 -0.000000385 0.000002122 -0.000005789 -0.000000686 0.000000241 0.000001494 -0.000000351 -0.000003974 -0.000003128 0.000001234 0.000005347 0.000001799 0.000002349 -0.000001880 -0.000004755 0.000001499 0.000002277 0.000004804 -0.000003136 -0.000000402 -0.000008690 -0.000000861 0.000001444 0.000004405 -0.000000822 0.000004384 0.000003587 -0.000000878 -0.000002275 0.000002191 0.000005187 -0.000000203 -0.000002470 -0.000000710 -0.000001462 -0.000000229 0.000000204 -0.000000342 0.000000211 0.000000619 0.000000163 -0.000000241 -0.000000236 0.000003907 0.000000896 -0.000004051 -0.000003104 0.000002125 0.000001072 -0.000002573 0.000002104 0.000000957 0.000002041 0.000004084 0.000004269 -0.000000658 -0.000000059 -0.000002307 0.000000271 0.000000467 -0.000003943 -0.000006473 0.000002878 -0.000002151 0.000004118 -0.000002377 -0.000000140 0.000002353 0.000001500 0.000000384 -0.000005979 0.000000455 -0.000000104 -0.000004577 -0.000001209 -0.000001120 0.000002341 0.000000872 -0.000000797 -0.000004145 -0.000000245 0.000000434 -0.000001845 -0.000004046 0.000000162 -0.000000753 0.000003634 0.000000099 0.000003204 -0.000005608 -0.000000048 0.000002931 0.000002031 -0.000000283 -0.000002803 -0.000008555 -0.000000650 0.000001280 0.000006269 0.000000468 -0.000000591 -0.000006986 0.000000398 0.000003896 0.000005431 -0.000000622 0.000000172 -0.000002209 384.3010999999997 AuxInfo=1/0/N:6,5,8,7,10,28,29,30,31,9,24,25,26,27,12,13,14,19,20,11,16,17,18,21,22,23,15,3,4,1,2/E:(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2,31.1/rA:59OO1NN2CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s11;s3;s3;s15;s15;s13s16;s14s16;s4s17;s4s18;s1s2s12;s17;s18;s21;s22;s24;s25;s26s28;s27s29;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s3;s19;s20;s24;s25;s26;s27;s28;s29;s30;s31;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000047826 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C27H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.3010999999997 0 1 AuxInfo=1/0/N:6,5,8,7,10,28,29,30,31,9,24,25,26,27,12,13,14,19,20,11,16,17,18,21,22,23,15,3,4,1,2/E:(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2,31.1/rA:59OO1NN2CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s11;s3;s3;s15;s15;s13s16;s14s16;s4s17;s4s18;s1s2s12;s17;s18;s21;s22;s24;s25;s26s28;s27s29;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s3;s19;s20;s24;s25;s26;s27;s28;s29;s30;s31;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19962.inp" -scrdir="/scratch/" chk=000047826-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000047826 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000043 0.083194 0.022484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.539896e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2561.4105338634 366 856 366 110 110 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 59 59 59 1.00e+00 60 F C27H28N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.3010999999997 AuxInfo=1/0/N:6,5,8,7,10,28,29,30,31,9,24,25,26,27,12,13,14,19,20,11,16,17,18,21,22,23,15,3,4,1,2/E:(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2,31.1/rA:59OO1NN2CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s11;s3;s3;s15;s15;s13s16;s14s16;s4s17;s4s18;s1s2s12;s17;s18;s21;s22;s24;s25;s26s28;s27s29;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s3;s19;s20;s24;s25;s26;s27;s28;s29;s30;s31;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2994504 0.0319647 0.0299279 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= 29403 NPrTT= 150066 LenC2= 19176 LenP2D= 57936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 4.69D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 317 318 320 320 321 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1303.37203704199 -1303.55811283153 -0.186075789538 -1303.64990301110 -0.091790179571 -1302.73180338165 0.918099629450 -1303.84506471077 -1.113261329126 -1303.91897687303 -0.073912162253 -1303.92776767690 -0.008790803870 -1303.92807227580 -0.000304598904 -1303.92816849240 -0.000096216596 -1303.92820823895 -0.000039746558 -1303.92840002743 -0.000191788481 -1303.92841786247 -0.000017835033 -1303.92841019677 0.000007665697 -1303.92841842765 -0.000008230882 -1303.92841886497 -0.000000437316 -1303.92841886984 -0.000000004869 -1303.92841887043 -0.000000000590 -1303.92841887047 -0.000000000037 -1303.92841887055 -0.000000000085 -1303.92841887 19 1.297231486179e+03 -8.155603503053e+03 2.993033064139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 425536 IEndB= 425536 NGot= 939524096 MDV= 939249523 LenX= 939249523 LenY= 939115126 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523136 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= 530000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.82D-14 1.00D-09 XBig12= 1.24D+03 2.74D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.82D-14 1.00D-09 XBig12= 4.24D+02 4.01D+00. 177 vectors produced by pass 2 Test12= 2.82D-14 1.00D-09 XBig12= 1.33D+00 9.42D-02. 176 vectors produced by pass 3 Test12= 2.82D-14 1.00D-09 XBig12= 9.57D-04 3.74D-03. 111 vectors produced by pass 4 Test12= 2.82D-14 1.00D-09 XBig12= 1.47D-07 3.53D-05. 10 vectors produced by pass 5 Test12= 2.82D-14 1.00D-09 XBig12= 2.54D-11 6.78D-07. 3 vectors produced by pass 6 Test12= 2.82D-14 1.00D-09 XBig12= 1.29D-14 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 831 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 354.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 462.156 -43.386 384.955 58.576 19.679 217.177 757.567 -102.772 815.114 178.029 64.643 459.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10685.300S 2017-05-13T23:31:54.000+02:00 -18.81098 -18.76939 -14.03713 -13.98548 -10.03991 -9.96587 -9.95580 -9.94074 -9.93995 -9.92468 -9.92300 -9.91937 -9.91566 -9.91346 -9.91191 -9.91098 -9.91032 -9.90943 -9.90892 -9.90793 -9.90739 -9.90670 -9.90612 -9.90484 -9.90230 -9.89882 -9.89871 -9.89581 -9.89354 -9.89248 -9.89227 -1.01704 -0.93726 -0.88372 -0.85728 -0.78171 -0.77749 -0.76043 -0.74132 -0.73053 -0.71777 -0.69493 -0.68758 -0.67986 -0.67778 -0.66596 -0.65360 -0.62830 -0.60044 -0.58519 -0.57324 -0.56532 -0.55242 -0.53722 -0.53531 -0.52253 -0.51959 -0.51524 -0.50252 -0.49626 -0.47554 -0.47024 -0.44461 -0.44174 -0.42865 -0.42807 -0.42348 -0.41865 -0.41387 -0.41225 -0.40986 -0.40105 -0.39264 -0.38880 -0.38506 -0.38141 -0.37774 -0.37470 -0.37412 -0.36992 -0.36253 -0.35945 -0.34758 -0.33997 -0.33806 -0.33540 -0.33128 -0.32679 -0.31821 -0.31627 -0.31002 -0.30974 -0.30647 -0.30287 -0.29731 -0.29550 -0.28691 -0.28496 -0.28305 -0.27927 -0.27678 -0.27560 -0.25232 -0.23503 -0.23490 -0.22841 -0.22619 -0.20011 -0.19802 -0.17303 -0.10051 -0.05255 -0.04991 -0.04306 -0.03326 -0.02941 -0.00355 0.01312 0.03699 0.05101 0.07659 0.07995 0.08364 0.08876 0.09174 0.09616 0.10305 0.10671 0.11053 0.11119 0.12647 0.12971 0.13390 0.13529 0.13618 0.13680 0.13945 0.14072 0.14368 0.14723 0.14907 0.15183 0.15413 0.15972 0.16033 0.16358 0.16835 0.17075 0.17631 0.17884 0.18107 0.18599 0.18746 0.19125 0.20138 0.20370 0.20676 0.20966 0.21308 0.21987 0.22328 0.22697 0.22911 0.23217 0.23468 0.23743 0.24146 0.24600 0.25069 0.25168 0.25560 0.26298 0.26981 0.27425 0.27448 0.28194 0.28249 0.28521 0.29361 0.29821 0.29979 0.30474 0.30623 0.30686 0.31141 0.31226 0.31706 0.32295 0.32700 0.33302 0.33616 0.34298 0.34501 0.35232 0.35373 0.35667 0.35928 0.36057 0.36630 0.36811 0.37085 0.37247 0.37375 0.37917 0.38071 0.38213 0.38393 0.38813 0.39281 0.39487 0.39934 0.40547 0.40843 0.41140 0.41157 0.41636 0.42468 0.42965 0.43147 0.43398 0.43801 0.44133 0.44520 0.45070 0.46138 0.46670 0.46994 0.47747 0.48231 0.48659 0.49010 0.49947 0.50148 0.50904 0.51206 0.51868 0.52324 0.53636 0.54374 0.54623 0.55172 0.56008 0.56709 0.57868 0.58125 0.59839 0.60697 0.60915 0.61698 0.61952 0.62843 0.63209 0.63239 0.64886 0.65035 0.65443 0.66207 0.66785 0.67392 0.68730 0.70037 0.70808 0.71733 0.72711 0.75028 0.75382 0.76296 0.78289 0.79412 0.80255 0.80380 0.80749 0.83639 0.84299 0.85815 0.86786 0.88047 0.89319 0.89941 0.91687 0.92779 0.93173 0.93652 0.94333 0.95275 0.95302 0.96843 0.97013 0.97484 0.97859 0.98244 0.98711 1.00382 1.00859 1.01214 1.01811 1.02671 1.02919 1.03688 1.05061 1.06684 1.07225 1.08923 1.09454 1.11027 1.12705 1.13670 1.14351 1.14887 1.15951 1.16440 1.16846 1.17582 1.17998 1.19201 1.20562 1.21342 1.23942 1.24917 1.25857 1.27333 1.30186 1.30944 1.35591 1.36292 1.40742 1.42946 1.47279 1.47852 1.50664 1.51903 1.53507 1.56331 1.56579 1.67618 22.27203 22.35108 22.39286 22.44973 22.50610 22.51175 22.54314 22.56538 22.57099 22.57202 22.57929 22.60302 22.61072 22.63573 22.63833 22.66025 22.67723 22.67990 22.68329 22.68993 22.69043 22.69174 22.72511 22.75747 22.77561 22.78461 22.79762 31.55345 31.58826 41.45072 41.51999 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.417868 -0.230751 -0.509596 -0.041428 -0.366330 -0.386826 -0.387768 -0.368540 -0.577284 -0.375305 0.519526 -0.488162 -0.437842 -0.388188 0.241376 0.416563 0.227679 0.232539 -0.343590 -0.463192 -0.092268 -0.110014 0.171279 -0.381795 -0.331248 -0.310065 -0.312189 -0.265583 -0.269288 -0.235059 -0.238944 0.194584 0.191595 0.199088 0.197122 0.207557 0.213470 0.191984 0.191513 0.205333 0.208883 0.218375 0.218063 0.252126 0.252491 0.234782 0.232357 0.302849 0.264955 0.230397 0.219272 0.267589 0.265404 0.264615 0.228005 0.229573 0.231795 0.230941 0.375441 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.042427 -0.230751 -0.206747 -0.041428 0.019849 0.009384 0.033259 0.014957 -0.163068 0.061133 0.519526 0.016456 -0.203060 -0.155831 0.241376 0.416563 0.227679 0.232539 -0.078635 -0.232795 -0.092268 -0.110014 0.171279 -0.162523 -0.063659 -0.044661 -0.047573 -0.037578 -0.039714 -0.003264 -0.008003 0.00000 1.19426373e+00 -4.33162128e-01 6.54284720e-01 4.62155743e+02 -4.33856859e+01 3.84954652e+02 5.85758711e+01 1.96788216e+01 2.17176794e+02 -1.7354 -0.0015 0.0005 0.0011 3.4277 3.9081 6.4214 13.1947 14.4777 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6830 13.1145 14.4646 30.2382 32.5492 35.7098 44.7691 50.8953 67.0192 79.3845 87.1021 96.4216 111.9400 118.2065 129.4881 135.5374 142.5879 169.0568 202.5581 217.2840 240.9050 250.8865 282.1344 293.2292 314.6441 339.5271 374.2659 380.9537 396.7471 401.3434 406.9340 434.4270 440.6940 474.8162 485.6419 495.2034 500.2114 506.3574 521.6946 528.2852 566.2579 582.9522 589.0706 592.2861 616.8485 635.8468 637.8014 639.1756 654.6015 699.1192 721.6967 729.6195 730.9826 746.4485 758.9013 759.9487 769.9293 774.8982 798.3014 816.0323 823.8219 828.3301 838.1105 856.7534 857.0512 866.8748 871.4984 879.2918 894.6347 929.6506 943.8922 959.0696 965.2176 967.3662 982.3759 992.7931 993.6745 994.0952 999.9753 1005.8758 1019.9033 1022.9809 1038.2255 1054.9300 1072.5667 1075.7182 1083.5175 1087.0789 1100.5528 1109.7376 1117.1776 1131.7865 1150.1806 1160.7290 1182.6805 1189.6081 1204.2020 1211.3040 1219.2294 1223.3073 1240.0357 1245.1160 1249.6212 1263.4736 1268.4369 1276.0607 1281.2335 1282.3305 1285.6282 1294.1836 1295.7424 1303.7313 1314.2873 1332.6358 1349.8416 1351.4344 1358.9133 1368.9262 1372.8860 1378.3270 1397.7446 1414.3409 1430.9421 1437.2120 1441.2284 1452.9800 1461.2326 1462.8388 1465.8637 1471.6532 1473.3410 1481.7164 1487.6897 1489.0960 1507.6684 1525.1205 1551.0264 1552.9255 1589.6542 1611.2806 1624.9188 1630.2306 1669.4477 2950.0155 2951.5332 2961.0251 2967.4167 2976.0323 2985.5414 2986.6420 2995.1120 2996.2203 3013.0915 3025.7044 3032.2778 3047.2462 3061.4995 3110.2795 3121.0616 3122.2158 3131.3368 3134.2184 3136.7787 3147.2739 3154.3705 3159.8951 3166.3445 3170.3095 3174.7874 3511.1093 3526.1472 5.8264 6.8268 6.7898 4.9343 5.1536 1.9165 3.7082 4.1078 5.1991 4.1939 3.2773 1.7575 3.9640 5.8601 5.0083 2.2974 1.9253 4.4900 4.9740 4.9850 4.8074 4.7862 4.0523 4.3139 5.6487 3.7010 3.3632 3.9996 5.9016 3.5730 2.9681 4.3422 3.3757 2.9162 2.6560 1.8002 1.7822 3.1947 5.5531 2.8280 4.4560 3.8333 4.6135 6.4868 5.3721 6.1197 1.3155 5.7946 5.4954 4.8051 1.0739 3.2190 1.1568 3.4318 1.3338 1.7479 1.3935 2.2220 2.7887 1.3723 4.0619 1.4172 1.6628 4.9971 5.3788 2.2364 1.8812 2.6894 1.3729 5.4701 1.4181 1.3634 1.3635 1.3559 1.3160 1.3279 1.3502 4.2721 4.0927 2.8767 2.2882 2.0277 3.2896 2.7958 1.6332 2.2726 2.1398 3.2575 3.3578 2.0358 1.4351 1.2458 1.3369 1.1817 1.1849 1.1199 1.5248 1.2626 2.3034 1.4368 1.4327 1.3386 2.9956 2.3004 1.4650 1.2221 2.5051 1.1054 1.9180 1.0815 1.1383 1.4622 1.5254 1.5050 1.7382 2.0693 1.6594 2.4316 1.8395 4.1689 3.3171 3.3989 4.9661 1.0848 2.6691 3.0492 1.0751 1.0734 1.0915 1.5824 1.3733 1.1095 1.1763 2.4483 2.9569 6.5651 7.0404 4.8029 4.6562 5.6515 6.4337 6.4202 8.2284 1.0590 1.0589 1.0593 1.0594 1.0599 1.0614 1.0969 1.0595 1.1001 1.1011 1.1016 1.1017 1.1046 1.1032 1.0869 1.0856 1.0893 1.0859 1.0965 1.0889 1.0898 1.0948 1.0950 1.0955 1.0996 1.0985 1.0639 1.0747 0.0001 0.0007 0.0008 0.0027 0.0032 0.0014 0.0044 0.0063 0.0138 0.0156 0.0146 0.0096 0.0293 0.0482 0.0495 0.0249 0.0231 0.0756 0.1202 0.1387 0.1644 0.1775 0.1900 0.2185 0.3295 0.2514 0.2776 0.3420 0.5473 0.3391 0.2896 0.4828 0.3863 0.3874 0.3691 0.2601 0.2627 0.4826 0.8905 0.4650 0.8418 0.7675 0.9432 1.3407 1.2043 1.4578 0.3153 1.3948 1.3874 1.3837 0.3295 1.0096 0.3642 1.1266 0.4526 0.5948 0.4867 0.7861 1.0471 0.5384 1.6242 0.5729 0.6882 2.1611 2.3278 0.9902 0.8418 1.2251 0.6474 2.7854 0.7444 0.7389 0.7484 0.7476 0.7483 0.7712 0.7855 2.4874 2.4112 1.7149 1.4023 1.2502 2.0892 1.8332 1.1070 1.5494 1.4801 2.2680 2.3962 1.4771 1.0553 0.9402 1.0420 0.9381 0.9765 0.9338 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