Gaussian 09 GINC-KIMIK2102 CBGUSER 000005515 EM64L-G09RevD.01 14-Apr-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 398.2631999999997 0 1 AuxInfo=1/0/N:25,30,31,18,27,29,21,16,12,26,19,14,22,24,13,10,23,11,28,15,17,20,9,7,8,6,5,3,4,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,28.1,29.1/rA:54OOO1O1ONN2NCC3C3CC3C3C3C3C3CCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s6;s6;s10;s12;s7s11s14;s10s11;s3s6s13;s9;s1s13;s1s4s9;s14;s21;s7s22;s22;s18;s8s24;s23;s5s24;s27s28;s8;s8;s12;s12;s16;s18;s18;s19;s19;s21;s25;s25;s25;s2;s26;s26;s27;s29;s30;s30;s30;s31;s31;s31;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29270.inp" -scrdir="/scratch/" chk=000005515.chk nprocshared=8 mem=21GB #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 000005515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 16 18 18 18 19 19 21 21 22 22 23 24 24 25 25 25 26 26 27 27 28 29 30 30 30 31 31 31 19 20 9 43 17 20 28 54 11 12 17 15 23 26 30 31 10 18 20 13 16 15 16 14 32 33 17 19 15 21 34 25 35 36 37 38 22 39 23 24 27 26 28 40 41 42 44 45 29 46 29 47 48 49 50 51 52 53 1.4446 1.3535 1.4297 0.9729 1.2287 1.2297 1.362 0.9726 1.3852 1.4774 1.3831 1.3403 1.3487 1.4794 1.4566 1.4566 1.5039 1.5306 1.5241 1.3453 1.4548 1.456 1.3354 1.4931 1.094 1.094 1.5065 1.4905 1.3876 1.3747 1.0842 1.5152 1.0969 1.0976 1.095 1.0949 1.4048 1.0812 1.4239 1.4037 1.3909 1.4996 1.3921 1.0939 1.0941 1.096 1.098 1.09 1.3971 1.0886 1.3896 1.0868 1.0969 1.0971 1.094 1.0958 1.0963 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 9 28 11 11 12 15 26 26 30 2 2 2 10 10 18 9 9 13 6 6 15 6 6 6 14 14 32 10 10 17 12 12 15 7 7 11 10 10 11 3 3 6 9 9 9 25 25 35 1 1 1 13 13 37 1 1 4 14 14 22 21 21 23 7 7 22 22 22 26 18 18 18 40 40 41 8 8 8 24 24 44 23 23 29 5 5 24 27 27 28 8 8 8 48 48 49 8 8 8 51 51 52 1 2 5 6 6 6 7 8 8 8 9 9 9 9 9 9 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 20 43 54 12 17 17 23 30 31 31 10 18 20 18 20 20 13 16 16 15 16 16 14 32 33 32 33 33 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119.6886 120.1152 119.0578 120.827 112.2269 109.8618 113.9577 107.2368 108.284 104.8141 110.5565 112.4811 110.682 108.1463 106.4531 108.294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 19 19 43 43 43 54 54 12 12 17 17 11 11 11 17 17 17 11 11 12 12 23 23 15 15 30 30 30 31 31 31 26 26 26 31 31 31 26 26 26 30 30 30 2 2 18 18 20 20 2 2 2 10 10 10 20 20 20 2 2 10 10 18 18 9 9 16 16 9 9 13 13 6 6 16 16 6 6 15 15 6 6 32 32 33 33 10 10 19 19 10 10 10 17 17 17 12 12 21 21 12 12 15 15 9 9 9 35 35 35 36 36 36 14 14 39 39 21 21 24 24 21 21 23 23 7 7 22 22 22 22 22 28 28 28 22 22 26 26 23 23 46 46 5 5 24 24 1 1 1 1 1 2 2 2 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 19 19 19 20 20 9 9 9 28 28 11 11 11 11 12 12 12 12 12 12 17 17 17 17 15 15 23 23 26 26 26 26 26 26 30 30 30 30 30 30 31 31 31 31 31 31 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 13 13 13 13 16 16 16 16 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 15 15 15 15 21 21 21 21 25 25 25 25 25 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 26 26 26 26 26 26 28 28 28 28 29 29 29 29 29 29 29 29 13 37 38 4 9 10 18 20 24 29 15 16 15 16 14 32 33 14 32 33 3 13 3 13 11 14 22 27 24 44 45 24 44 45 48 49 50 48 49 50 51 52 53 51 52 53 13 16 13 16 13 16 25 35 36 25 35 36 25 35 36 1 4 1 4 1 4 17 19 17 19 11 34 11 34 7 14 7 14 10 34 10 34 15 21 15 21 15 21 3 6 3 6 1 37 38 1 37 38 7 11 7 11 22 39 22 39 40 41 42 40 41 42 40 41 42 23 24 23 24 7 27 7 27 26 28 26 28 29 46 29 46 8 44 45 8 44 45 5 29 5 29 28 47 28 47 27 47 27 47 17.7511 -105.8036 139.033 -172.2262 10.199 -53.955 -176.4165 66.9508 179.8093 -0.174 0.1646 179.8508 -179.2362 0.45 -0.1225 -119.6845 119.4208 179.2669 59.7048 -61.1898 179.1482 -0.5708 -0.1668 -179.8858 179.9932 0.0042 -0.0235 179.9822 -60.0013 -177.8933 65.8416 177.4974 59.6054 -56.6597 -56.3107 -175.5181 67.2238 65.4283 -53.7791 -171.0372 -177.2176 61.7735 -59.514 61.0469 -59.962 178.7504 144.2397 -38.3316 -94.9259 82.5028 28.3032 -154.268 -57.3312 -179.3345 61.9124 -178.653 59.3438 -59.4094 56.2558 -65.7475 175.4994 -151.8639 30.6016 -32.832 149.6335 91.7252 -85.8093 178.4023 -0.8668 1.0053 -178.2638 -178.5552 0.9778 -1.1444 178.3886 179.8711 -0.1383 0.2202 -179.7892 0.4163 -179.1085 -179.9731 0.5021 0.0338 -179.9204 116.7991 -63.155 -116.6908 63.355 -179.9022 -0.1725 -0.6121 179.1177 -22.797 99.218 -141.4283 157.9172 -80.0678 39.2859 -179.9489 0.0605 0.0116 -179.979 179.9434 -1.0202 -0.0079 179.0285 -69.9134 53.4121 172.2564 53.2818 176.6073 -64.5484 169.5896 -67.0849 51.7594 -0.0099 179.9843 -178.9618 1.0324 0.0269 -179.9787 -179.9673 0.0271 0.0178 179.9752 -179.9881 -0.0306 179.9893 -0.0187 -0.0053 179.9867 134.9977 -105.7363 13.6642 -44.9607 74.3053 -166.2942 -179.9715 0.0117 -0.0126 179.9705 -0.0134 179.9856 179.9945 -0.0065 179.9938 -0.0052 0.0102 -179.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 321 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27028 NPrTT= 139321 LenC2= 20297 LenP2D= 61847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 2.89D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 321 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00390 0.00571 0.00634 0.00826 0.00938 0.00944 0.00978 0.01039 0.01186 0.01368 0.01459 0.01490 0.01586 0.01649 0.01725 0.01806 0.01903 0.01988 0.01999 0.02030 0.02087 0.02115 0.02145 0.02163 0.02167 0.02194 0.02195 0.02239 0.02280 0.02339 0.02352 0.02446 0.03448 0.03836 0.03891 0.04903 0.05200 0.05415 0.05509 0.05774 0.06061 0.06648 0.06721 0.06814 0.07058 0.07100 0.07124 0.07294 0.07526 0.07595 0.08322 0.08523 0.08582 0.09246 0.10049 0.11963 0.12204 0.12360 0.13425 0.14226 0.15139 0.15617 0.15954 0.15987 0.15992 0.15999 0.16000 0.16001 0.16002 0.16006 0.16017 0.16025 0.16043 0.16065 0.16242 0.17462 0.18453 0.19302 0.21983 0.22108 0.22485 0.23089 0.23403 0.23599 0.23764 0.24025 0.24033 0.24491 0.24776 0.24961 0.24976 0.24997 0.25000 0.25051 0.25219 0.26123 0.28611 0.29347 0.30293 0.30844 0.31101 0.31921 0.32479 0.32542 0.33372 0.33733 0.33909 0.33974 0.34004 0.34063 0.34102 0.34121 0.34151 0.34157 0.34236 0.34252 0.34319 0.34347 0.34356 0.34356 0.34387 0.34559 0.34971 0.35182 0.35333 0.35501 0.35743 0.36399 0.36600 0.36789 0.37132 0.37360 0.38063 0.39414 0.41246 0.41645 0.43074 0.43942 0.44875 0.45753 0.46448 0.46614 0.47821 0.48054 0.49067 0.51678 0.52041 0.52585 0.53330 0.53904 0.54519 0.55812 0.56157 0.88757 0.89818 RFO step: Lambda=-1.78390344D-06. 1 2 3 0.00215654 0.00000286 0.00000000 0.00000220 0.00000049 0.00000049 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 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 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 2.84227 2.60837 2.75407 1.88738 2.41379 2.36643 2.64898 1.86905 2.64216 2.81303 2.68062 2.53448 2.62318 2.80739 2.78252 2.78711 2.88434 2.96547 2.93257 2.64111 2.69739 2.77549 2.62406 2.86109 2.08925 2.08947 2.75636 2.84314 2.72553 2.61889 2.05919 2.91080 2.09161 2.09037 2.09136 2.07966 2.72701 2.06646 2.76409 2.71620 2.70007 2.87694 2.66232 2.08790 2.08516 2.08723 2.08657 2.11548 2.62922 2.06596 2.70409 2.07447 2.12128 2.08734 2.08500 2.08772 2.11797 2.08662 2.08162 1.86557 1.93871 1.97437 2.18237 2.12633 2.02635 1.98854 1.96210 1.96953 1.92305 1.90031 1.89013 1.91905 1.90829 1.92281 2.04512 2.11447 2.12342 1.86712 2.10707 2.30899 1.78163 1.91487 1.91328 1.99194 1.99218 1.86798 2.13123 2.10128 2.05024 1.90797 2.29164 2.08358 2.20844 2.18108 1.89367 2.04863 2.11774 2.11652 2.10667 2.20297 1.97354 1.98485 1.91829 1.84192 1.92896 1.91851 1.86579 1.96007 1.86216 1.83332 1.97465 1.93455 1.89174 2.10428 2.06612 2.11276 2.07294 2.11397 2.09628 2.04492 2.14438 2.09389 2.15750 2.04328 2.08240 2.15976 2.05983 2.06357 1.95823 1.93009 1.92051 1.88702 1.88173 1.88399 1.96288 1.86407 1.95156 1.88253 1.93543 1.86165 2.10046 2.05302 2.12967 2.04687 2.10197 2.13410 2.09547 2.09907 2.08863 1.97851 1.91072 1.92238 1.88017 1.88750 1.88169 1.91016 1.98524 1.91263 1.87973 1.88503 1.88833 0.54564 -1.62736 2.64980 -3.03369 0.11494 -2.32056 1.85669 -0.23410 3.11437 -0.05060 0.00391 -3.13491 3.13006 -0.00876 -0.00201 -2.12057 2.11608 -3.12873 1.03590 -1.01063 -3.13039 0.01038 -0.00552 3.13526 3.13717 -0.00484 0.00305 -3.13967 -1.24630 2.97503 0.94468 2.76814 0.70628 -1.32407 -1.12736 3.05619 0.99004 1.13768 -0.96195 -3.02811 -3.04754 1.13251 -0.98347 0.95719 -1.14594 3.02126 2.77724 -0.38443 -1.41130 1.71022 0.70184 -2.45983 -1.06896 3.04127 1.03525 3.10584 0.93288 -1.07314 1.00144 -1.17152 3.10564 -2.83372 0.31495 -0.73801 2.41066 1.37285 -1.76167 3.10967 -0.06457 -0.01173 3.09721 -3.10709 0.06006 0.01352 -3.10252 3.13701 -0.00422 -0.00781 3.13414 -0.00365 3.11241 3.14154 -0.02559 -0.00073 -3.14071 2.06373 -1.07625 -2.06340 1.07980 3.14059 -0.00013 0.03074 -3.10998 -0.57882 1.53060 -2.62346 2.53160 -1.64216 0.48696 -3.13820 0.00304 0.00201 -3.13994 -3.14054 0.00317 0.00280 -3.13668 -1.13034 0.97803 3.05782 1.03686 -3.13796 -1.05816 3.09226 -1.08255 0.99724 -0.00426 3.13776 3.13524 -0.00593 0.00139 -3.13905 -3.14062 0.00213 0.00651 -3.12716 -3.13465 0.01487 3.12973 -0.00327 -0.01294 3.13724 1.74145 -2.49080 -0.45828 -1.40808 0.64286 2.67538 3.09573 -0.02202 -0.03839 3.12705 0.00642 -3.12922 3.13904 0.00339 -3.10536 0.03032 0.01165 -3.13585 -0.00029 0.00052 -0.00008 -0.00001 -0.00012 -0.00023 0.00001 0.00006 0.00006 0.00006 -0.00007 -0.00005 0.00007 0.00003 -0.00005 0.00005 0.00011 0.00008 0.00000 0.00007 0.00007 0.00004 -0.00006 0.00004 0.00001 -0.00001 0.00005 0.00010 0.00003 0.00003 0.00000 0.00003 -0.00009 0.00002 0.00004 0.00002 0.00006 0.00001 0.00009 0.00016 0.00000 0.00006 0.00006 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00003 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 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-0.00003 -0.00001 0.00001 -0.00014 -0.00012 0.00027 0.00015 0.00005 -0.00023 0.00002 0.00000 -0.00001 -0.00008 0.00004 0.00004 0.00003 -0.00004 0.00003 0.00022 -0.00025 0.00003 -0.00017 0.00013 -0.00031 0.00014 -0.00006 0.00028 0.00041 0.00058 0.00045 -0.00067 -0.00024 -0.00045 -0.00046 -0.00004 0.00050 -0.00001 -0.00017 0.00017 -0.00002 -0.00014 0.00016 -0.00004 0.00017 -0.00013 -0.00031 -0.00008 0.00039 0.00005 -0.00005 0.00003 0.00016 -0.00018 -0.00002 0.00039 -0.00021 -0.00016 0.00004 -0.00032 0.00027 -0.00002 0.00047 -0.00045 0.00029 -0.00010 -0.00018 0.00026 -0.00046 0.00019 0.00025 -0.00008 0.00005 -0.00003 0.00003 -0.00025 -0.00005 -0.00011 0.00004 0.00009 -0.00006 0.00009 -0.00204 -0.00187 -0.00182 0.00228 0.00100 0.00598 0.00612 0.00602 0.00001 0.00046 -0.00036 -0.00010 -0.00022 0.00003 0.00029 0.00048 0.00015 0.00017 0.00035 0.00002 -0.00247 0.00070 -0.00232 0.00085 -0.00009 0.00021 0.00022 0.00038 0.00189 0.00175 0.00164 0.00191 0.00177 0.00166 -0.00042 -0.00049 -0.00017 -0.00064 -0.00072 -0.00039 -0.00018 -0.00018 -0.00026 -0.00039 -0.00039 -0.00047 -0.00173 -0.00056 -0.00285 -0.00168 -0.00167 -0.00050 -0.00072 -0.00087 -0.00110 -0.00037 -0.00053 -0.00076 -0.00116 -0.00131 -0.00154 0.00101 -0.00027 0.00108 -0.00020 0.00211 0.00082 0.00148 0.00048 0.00031 -0.00070 -0.00075 -0.00162 0.00048 -0.00039 0.00053 0.00026 0.00023 -0.00003 -0.00065 0.00022 -0.00032 0.00055 -0.00012 -0.00029 -0.00022 -0.00039 -0.00006 -0.00023 0.00252 -0.00085 0.00349 0.00011 0.00132 0.00189 0.00065 0.00037 0.00094 -0.00030 -0.00034 -0.00008 -0.00019 0.00007 -0.00008 -0.00008 -0.00027 -0.00027 -0.00010 0.00011 0.00007 0.00005 0.00026 0.00022 0.00044 0.00065 0.00062 0.00065 0.00044 0.00065 0.00044 -0.00065 -0.00081 -0.00046 -0.00061 0.00050 0.00052 0.00029 0.00031 0.00020 0.00019 0.00035 0.00034 0.00094 0.00094 0.00111 0.00093 0.00092 0.00109 0.00073 0.00027 0.00074 0.00028 0.00021 0.00052 0.00023 0.00054 -0.00101 -0.00132 -0.00054 -0.00085 2.84114 2.60956 2.75392 1.88708 2.41359 2.36603 2.64901 1.86912 2.64227 2.81323 2.68039 2.53439 2.62329 2.80756 2.78236 2.78734 2.88473 2.96560 2.93258 2.64120 2.69768 2.77563 2.62388 2.86119 2.08927 2.08944 2.75667 2.84331 2.72558 2.61902 2.05920 2.91085 2.09135 2.09044 2.09149 2.07974 2.72709 2.06648 2.76426 2.71650 2.70000 2.87708 2.66243 2.08792 2.08515 2.08736 2.08658 2.11541 2.62928 2.06597 2.70417 2.07454 2.12123 2.08746 2.08505 2.08776 2.11795 2.08667 2.08230 1.86632 1.93869 1.97438 2.18221 2.12649 2.02638 1.98897 1.96167 1.96952 1.92315 1.89912 1.89002 1.91950 1.90832 1.92352 2.04589 2.11402 2.12312 1.86708 2.10732 2.30877 1.78160 1.91486 1.91329 1.99180 1.99206 1.86826 2.13138 2.10133 2.05001 1.90799 2.29163 2.08357 2.20835 2.18112 1.89371 2.04866 2.11770 2.11656 2.10689 2.20273 1.97357 1.98468 1.91842 1.84161 1.92910 1.91845 1.86607 1.96048 1.86274 1.83377 1.97398 1.93431 1.89130 2.10383 2.06608 2.11326 2.07293 2.11381 2.09645 2.04490 2.14424 2.09405 2.15747 2.04345 2.08227 2.15945 2.05975 2.06396 1.95828 1.93005 1.92055 1.88718 1.88154 1.88396 1.96327 1.86386 1.95139 1.88257 1.93512 1.86191 2.10044 2.05349 2.12922 2.04716 2.10187 2.13392 2.09573 2.09861 2.08882 1.97876 1.91065 1.92243 1.88014 1.88753 1.88144 1.91011 1.98513 1.91267 1.87981 1.88497 1.88842 0.54360 -1.62923 2.64798 -3.03141 0.11594 -2.31458 1.86281 -0.22809 3.11438 -0.05015 0.00355 -3.13501 3.12984 -0.00872 -0.00172 -2.12009 2.11622 -3.12856 1.03625 -1.01062 -3.13286 0.01109 -0.00783 3.13611 3.13708 -0.00463 0.00327 -3.13929 -1.24441 2.97678 0.94632 2.77005 0.70805 -1.32241 -1.12778 3.05570 0.98987 1.13704 -0.96267 -3.02850 -3.04772 1.13232 -0.98373 0.95680 -1.14634 3.02079 2.77551 -0.38499 -1.41415 1.70853 0.70017 -2.46033 -1.06968 3.04040 1.03414 3.10546 0.93235 -1.07390 1.00028 -1.17283 3.10410 -2.83271 0.31468 -0.73692 2.41046 1.37495 -1.76085 3.11115 -0.06410 -0.01142 3.09651 -3.10784 0.05844 0.01400 -3.10291 3.13754 -0.00396 -0.00758 3.13411 -0.00430 3.11263 3.14122 -0.02505 -0.00085 -3.14101 2.06352 -1.07665 -2.06346 1.07956 -3.14007 -0.00099 0.03423 -3.10987 -0.57750 1.53249 -2.62281 2.53196 -1.64122 0.48666 -3.13854 0.00296 0.00182 -3.13987 -3.14062 0.00309 0.00253 -3.13695 -1.13044 0.97813 3.05789 1.03691 -3.13770 -1.05794 3.09271 -1.08190 0.99785 -0.00361 3.13820 3.13589 -0.00548 0.00074 -3.13986 -3.14107 0.00151 0.00701 -3.12665 -3.13436 0.01517 3.12993 -0.00309 -0.01259 3.13758 1.74239 -2.48986 -0.45717 -1.40716 0.64378 2.67647 3.09645 -0.02176 -0.03764 3.12733 0.00663 -3.12870 3.13927 0.00393 -3.10638 0.02899 0.01111 -3.13670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000519 0.000052 0.009149 0.002156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.852599e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 16 18 18 18 19 19 21 21 22 22 23 24 24 25 25 25 26 26 27 27 28 29 30 30 30 31 31 31 19 20 9 43 17 20 28 54 11 12 17 15 23 26 30 31 10 18 20 13 16 15 16 14 32 33 17 19 15 21 34 25 35 36 37 38 22 39 23 24 27 26 28 40 41 42 44 45 29 46 29 47 48 49 50 51 52 53 1.5041 1.3803 1.4574 0.9988 1.2773 1.2523 1.4018 0.9891 1.3982 1.4886 1.4185 1.3412 1.3881 1.4856 1.4724 1.4749 1.5263 1.5693 1.5518 1.3976 1.4274 1.4687 1.3886 1.514 1.1056 1.1057 1.4586 1.5045 1.4423 1.3859 1.0897 1.5403 1.1068 1.1062 1.1067 1.1005 1.4431 1.0935 1.4627 1.4374 1.4288 1.5224 1.4088 1.1049 1.1034 1.1045 1.1042 1.1195 1.3913 1.0933 1.4309 1.0978 1.1225 1.1046 1.1033 1.1048 1.1208 1.1042 -DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 9 28 11 11 12 15 26 26 30 2 2 2 10 10 18 9 9 13 6 6 15 6 6 6 14 14 32 10 10 17 12 12 15 7 7 11 10 10 11 3 3 6 9 9 9 25 25 35 1 1 1 13 13 37 1 1 4 14 14 22 21 21 23 7 7 22 22 22 26 18 18 18 40 40 41 8 8 8 24 24 44 23 23 29 5 5 24 27 27 28 8 8 8 48 48 49 8 8 8 51 51 52 1 2 5 6 6 6 7 8 8 8 9 9 9 9 9 9 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 20 43 54 12 17 17 23 30 31 31 10 18 20 18 20 20 13 16 16 15 16 16 14 32 33 32 33 33 17 19 19 15 21 21 11 14 14 11 34 34 6 13 13 25 35 36 35 36 36 13 37 38 37 38 38 4 9 9 22 39 39 23 24 24 22 27 27 26 28 28 40 41 42 41 42 42 24 44 45 44 45 45 29 46 46 24 29 29 28 47 47 48 49 50 49 50 50 51 52 53 52 53 53 119.268 106.8893 111.0796 113.1232 125.0409 121.8299 116.1013 113.9347 112.4202 112.846 110.1825 108.8796 108.2966 109.9537 109.3368 110.1692 117.1768 121.1501 121.6627 106.9782 120.7263 132.2953 102.0799 109.714 109.6228 114.1296 114.1435 107.0275 122.1104 120.3943 117.4701 109.3187 131.3011 119.3801 126.5341 124.9665 108.4994 117.3778 121.3378 121.2678 120.7034 126.221 113.0756 113.7236 109.9098 105.5343 110.5215 109.9225 106.9018 112.304 106.6941 105.0414 113.1393 110.8414 108.3889 120.5666 118.3799 121.0522 118.7705 121.1217 120.1078 117.165 122.8638 119.9712 123.6158 117.0714 119.3127 123.7453 118.0194 118.2339 112.1983 110.5862 110.0373 108.1183 107.8149 107.9445 112.4648 106.8032 111.816 107.8608 110.8923 106.6646 120.3476 117.6293 122.0212 117.2771 120.4339 122.2749 120.0616 120.2679 119.6696 113.3604 109.4763 110.1444 107.7257 108.1459 107.8129 109.444 113.7459 109.5854 107.7004 108.0041 108.1934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 20 19 19 43 43 43 54 54 12 12 17 17 11 11 11 17 17 17 11 11 12 12 23 23 15 15 30 30 30 31 31 31 26 26 26 31 31 31 26 26 26 30 30 30 2 2 18 18 20 20 2 2 2 10 10 10 20 20 20 2 2 10 10 18 18 9 9 16 16 9 9 13 13 6 6 16 16 6 6 15 15 6 6 32 32 33 33 10 10 19 19 10 10 10 17 17 17 12 12 21 21 12 12 15 15 9 9 9 35 35 35 36 36 36 14 14 39 39 21 21 24 24 21 21 23 23 7 7 22 22 22 22 22 28 28 28 22 22 26 26 23 23 46 46 5 5 24 1 1 1 1 1 2 2 2 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 19 19 19 20 20 9 9 9 28 28 11 11 11 11 12 12 12 12 12 12 17 17 17 17 15 15 23 23 26 26 26 26 26 26 30 30 30 30 30 30 31 31 31 31 31 31 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 13 13 13 13 16 16 16 16 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 15 15 15 15 21 21 21 21 25 25 25 25 25 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 26 26 26 26 26 26 28 28 28 28 29 29 29 29 29 29 29 13 37 38 4 9 10 18 20 24 29 15 16 15 16 14 32 33 14 32 33 3 13 3 13 11 14 22 27 24 44 45 24 44 45 48 49 50 48 49 50 51 52 53 51 52 53 13 16 13 16 13 16 25 35 36 25 35 36 25 35 36 1 4 1 4 1 4 17 19 17 19 11 34 11 34 7 14 7 14 10 34 10 34 15 21 15 21 15 21 3 6 3 6 1 37 38 1 37 38 7 11 7 11 22 39 22 39 40 41 42 40 41 42 40 41 42 23 24 23 24 7 27 7 27 26 28 26 28 29 46 29 46 8 44 45 8 44 45 5 29 5 29 28 47 28 47 27 47 27 31.2629 -93.2408 151.8222 -173.8179 6.5856 -132.9582 106.3805 -13.4131 178.4402 -2.8994 0.2238 -179.617 179.3391 -0.5017 -0.1154 -121.4997 121.2423 -179.2628 59.3529 -57.9051 -179.3583 0.5949 -0.316 179.6372 179.7467 -0.2772 0.1746 -179.8901 -71.4078 170.4566 54.126 158.6026 40.4669 -75.8636 -64.5931 175.107 56.725 65.184 -55.1158 -173.4978 -174.6113 64.8878 -56.3489 54.8431 -65.6578 173.1055 159.1242 -22.0263 -80.8614 97.9881 40.2126 -140.9379 -61.2467 174.2519 59.3152 177.9513 53.45 -61.4867 57.3783 -67.1231 177.9403 -162.36 18.0454 -42.2847 138.1207 78.6584 -100.9361 178.1712 -3.6999 -0.6721 177.4569 -178.0231 3.441 0.7744 -177.7614 179.7374 -0.242 -0.4476 179.5731 -0.209 178.328 179.9968 -1.4663 -0.0418 -179.9496 118.2432 -61.6646 -118.2243 61.8679 -180.0575 -0.0077 1.7615 -178.1887 -33.164 87.6971 -150.3131 145.0498 -94.0891 27.9008 -179.8054 0.1744 0.1152 -179.9051 -179.9395 0.1815 0.1603 -179.7187 -64.7638 56.0367 175.2 59.4078 -179.7916 -60.6284 177.1736 -62.0258 57.1375 -0.2443 179.7802 179.636 -0.3396 0.0797 -179.8543 -179.9441 0.122 0.3728 -179.1732 -179.602 0.8519 179.3203 -0.1875 -0.7414 179.7508 99.7777 -142.7121 -26.2573 -80.6772 36.833 153.2879 177.372 -1.2619 -2.1995 179.1666 0.368 -179.2913 179.8536 0.1944 -177.9243 1.737 0.6675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 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0 0 398.2631999999997 AuxInfo=1/0/N:25,30,31,18,27,29,21,16,12,26,19,14,22,24,13,10,23,11,28,15,17,20,9,7,8,6,5,3,4,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,28.1,29.1/rA:54OOO1O1ONN2NCC3C3CC3C3C3C3C3CCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s6;s6;s10;s12;s7s11s14;s10s11;s3s6s13;s9;s1s13;s1s4s9;s14;s21;s7s22;s22;s18;s8s24;s23;s5s24;s27s28;s8;s8;s12;s12;s16;s18;s18;s19;s19;s21;s25;s25;s25;s2;s26;s26;s27;s29;s30;s30;s30;s31;s31;s31;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3593084 0.0585727 0.0528852 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= 328 328 328 328 328 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 27028 NPrTT= 139321 LenC2= 20192 LenP2D= 61286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 3.42D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 329 329 330 330 330 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1428.17632758123 -1428.25046159434 -0.074134013114 -1428.23658912352 0.013872470819 -1426.70090332371 1.535685799808 -1428.57807356156 -1.877170237847 -1427.00497220448 1.573101357078 -1428.60164388983 -1.596671685343 -1428.73614945720 -0.134505567376 -1428.75716334735 -0.021013890153 -1428.76017839937 -0.003015052013 -1428.76063739772 -0.000458998350 -1428.76070606435 -0.000068666635 -1428.76072456469 -0.000018500335 -1428.76072936758 -0.000004802892 -1428.76072224410 0.000007123483 -1428.76072254244 -0.000000298343 -1428.76072279172 -0.000000249276 -1428.76072308602 -0.000000294303 -1428.76072315723 -0.000000071213 -1428.76072316092 -0.000000003689 -1428.76072316111 -0.000000000184 -1428.76072316114 -0.000000000033 -1428.76072316102 0.000000000118 -1428.76072316 23 1.424475340590e+03 -9.305154763211e+03 3.466475433976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2042232149. IVT= 403850 IEndB= 403850 NGot= 2818572288 MDV= 799089608 LenX= 799089608 LenY= 798962431 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.79076645e+00 8.07242927e-03 -6.68760303e-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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021537484 -0.018991229 0.005835997 0.011625101 0.031875762 -0.010408376 0.001955619 -0.065657052 0.000581491 -0.019779372 0.007270949 0.012606362 0.020942125 -0.009645067 0.006410063 0.009726793 0.003553888 0.001081161 -0.032249107 0.003896748 -0.001517721 -0.000327665 -0.005702032 0.003385899 0.003017466 -0.006990639 0.003799536 0.020849837 0.031409049 -0.003157094 0.020506712 -0.001931339 0.000393741 -0.005298904 -0.005368234 -0.000082058 0.021191090 -0.033768413 0.001616556 0.017202970 -0.019206497 0.001023975 -0.020011861 0.026289508 -0.001987681 -0.046177501 0.025235607 -0.001998836 -0.034552558 0.049597697 -0.002390585 -0.000683346 0.008618958 -0.003555198 0.011332094 -0.013019371 -0.001027573 0.005495288 0.003242868 -0.007272711 -0.014995537 -0.022386349 0.001026153 0.016192586 -0.006041771 0.001224355 0.001895883 -0.004366332 0.000207749 0.014007296 -0.014225547 0.001760852 -0.010686730 0.008978606 -0.010775945 0.018196973 0.013756617 -0.000418268 0.017776810 0.035630914 0.000154520 -0.004910456 -0.008590738 0.002219276 -0.031452377 0.019145901 -0.002527135 0.010500799 0.005070468 -0.012089463 0.011198493 0.004963854 0.002536249 0.001931642 -0.008507672 -0.002361115 0.001769967 -0.008545707 0.002974299 0.002009285 0.004435327 0.000890612 0.001841433 -0.007229868 -0.000784191 0.008441601 -0.001067648 0.001754867 -0.002515931 -0.003525642 -0.007273986 -0.000067085 -0.005788806 0.001148209 0.010423012 -0.002871698 0.000165066 -0.005309198 -0.001107390 0.003568560 0.000939438 0.001102085 0.005349393 -0.000313852 0.002670003 -0.007064855 0.001559290 -0.000331857 0.015884213 0.006925211 -0.002284106 0.005156683 -0.013892609 -0.011309828 -0.001191258 -0.005348869 0.000711904 -0.000210987 0.003761651 0.006625244 0.000132034 -0.010568093 -0.010957970 -0.006027410 0.005773391 -0.001702956 -0.002288186 -0.004651237 0.004644825 0.004783009 0.003568335 0.000841999 -0.004746768 -0.005782002 -0.015421655 -0.003727005 0.000365460 -0.000055759 0.006433501 0.008188123 0.017030395 0.000780021 0.065657052 0.013462064 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1428.82108374878 -1428.82116500883 -0.000081260057 -1428.82116423213 0.000000776708 -1428.82116558829 -0.000001356162 -1428.82116576624 -0.000000177956 -1428.82116584476 -0.000000078513 -1428.82116584683 -0.000000002069 -1428.82116584715 -0.000000000327 -1428.82116584716 -0.000000000002 -1428.82116584713 0.000000000025 -1428.82116585 10 1.422124657893e+03 -9.215688842534e+03 3.423218011206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2042232149. IVT= 403850 IEndB= 403850 NGot= 2818572288 MDV= 799089608 LenX= 799089608 LenY= 798962431 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822378 -18.813004 -18.774087 -18.766367 -18.734706 -14.073667 -14.019671 -13.995622 -10.041472 -10.009536 -9.991535 -9.989844 -9.976417 -9.975383 -9.968558 -9.965761 -9.959634 -9.947297 -9.947070 -9.946708 -9.940391 -9.934824 -9.934696 -9.933432 -9.932119 -9.927414 -9.919999 -9.915059 -9.914729 -9.914618 -9.888064 -1.022988 -0.992617 -0.960106 -0.957546 -0.935322 -0.910555 -0.882734 -0.843117 -0.793944 -0.793196 -0.763321 -0.731228 -0.729410 -0.718031 -0.705324 -0.681120 -0.663906 -0.644464 -0.641898 -0.638047 -0.617190 -0.594412 -0.571588 -0.571272 -0.560743 -0.555568 -0.532542 -0.523213 -0.515089 -0.505531 -0.493976 -0.482780 -0.462835 -0.460808 -0.454884 -0.445938 -0.437383 -0.433303 -0.430961 -0.422148 -0.419960 -0.413830 -0.408695 -0.404814 -0.396398 -0.393168 -0.388219 -0.387873 -0.379175 -0.376019 -0.370897 -0.368455 -0.366770 -0.362911 -0.358114 -0.352725 -0.345235 -0.342482 -0.336518 -0.334367 -0.329663 -0.327898 -0.323212 -0.320626 -0.320167 -0.312210 -0.310181 -0.292315 -0.285451 -0.284875 -0.270462 -0.265223 -0.242790 -0.239376 -0.231287 -0.227321 -0.213593 -0.212398 -0.196164 -0.164594 -0.112754 -0.086976 -0.064478 -0.051283 -0.040985 -0.022899 0.014541 0.017886 0.037148 0.051979 0.055010 0.066488 0.073163 0.076496 0.082517 0.086849 0.095039 0.102059 0.103024 0.103853 0.108910 0.112787 0.118569 0.122779 0.125314 0.130187 0.135009 0.138812 0.141974 0.143519 0.145137 0.150499 0.153767 0.157990 0.163312 0.164836 0.172370 0.174605 0.178252 0.183681 0.185362 0.188717 0.190637 0.194009 0.196806 0.198733 0.201320 0.207608 0.208774 0.217005 0.218572 0.226661 0.229249 0.233472 0.236697 0.238149 0.240727 0.249860 0.250078 0.256125 0.268029 0.268662 0.272058 0.274091 0.279391 0.281660 0.288986 0.294756 0.300381 0.306398 0.307241 0.312697 0.316453 0.321027 0.322754 0.329999 0.331043 0.335026 0.337944 0.340127 0.344762 0.346759 0.352480 0.354214 0.355958 0.361337 0.364836 0.366837 0.367859 0.375887 0.378825 0.380513 0.382010 0.387208 0.398116 0.403534 0.412632 0.414088 0.424426 0.428953 0.434805 0.437676 0.444686 0.448216 0.458473 0.468753 0.479860 0.485130 0.486301 0.489266 0.495210 0.505764 0.508830 0.519369 0.524506 0.531368 0.539078 0.542627 0.546826 0.552351 0.564718 0.580350 0.581830 0.589455 0.594977 0.614091 0.618106 0.625170 0.636138 0.637306 0.656964 0.668592 0.675600 0.680530 0.684409 0.689164 0.700597 0.710548 0.723801 0.746375 0.756992 0.773088 0.779420 0.783654 0.798187 0.805429 0.808914 0.819353 0.826384 0.838764 0.844092 0.852164 0.853077 0.861426 0.873233 0.887818 0.897522 0.901858 0.915721 0.926080 0.933312 0.939146 0.946574 0.957465 0.965860 0.969246 0.982547 0.986445 0.994300 0.999202 1.014967 1.021371 1.028989 1.041374 1.062529 1.070323 1.076179 1.082246 1.086431 1.093033 1.100508 1.109518 1.119740 1.128549 1.129288 1.137142 1.146302 1.155619 1.160167 1.168894 1.174313 1.188147 1.193806 1.209535 1.214595 1.231857 1.239508 1.276027 1.290326 1.325152 1.338194 1.362255 1.379640 1.406874 1.433416 1.440886 1.500687 1.503624 1.589104 1.668699 1.716001 1.731020 1.758308 1.784727 22.277421 22.385270 22.445786 22.465067 22.525652 22.532219 22.554240 22.560193 22.569313 22.575985 22.593915 22.606838 22.609952 22.639439 22.644206 22.651103 22.663470 22.693645 22.709894 22.739148 22.771198 22.786537 22.794713 31.493223 31.520950 31.553820 41.488634 41.505619 41.548240 41.565662 41.578319 29.115360 29.116647 29.116975 29.117278 29.117811 22.044201 22.045464 22.049943 15.955596 15.955263 15.958084 15.955439 15.952735 15.957470 15.956509 15.950794 15.953409 15.952892 15.953570 15.951878 15.952655 15.951703 15.954003 15.957167 15.953357 15.953674 15.952538 15.957587 15.957232 15.957821 15.956968 2.477703 2.575226 2.209053 2.545653 2.664118 2.132155 1.946812 1.743116 1.605404 1.643569 1.715498 1.798403 1.572343 1.645757 1.697831 1.561351 1.764452 1.535616 1.497916 1.569219 1.688618 1.689299 1.687648 1.638203 1.525879 1.549746 1.664583 1.615563 1.509317 1.785944 1.396569 1.488483 1.424811 1.367267 1.187598 1.425187 1.485388 1.450284 1.175146 1.562019 1.328749 1.332786 1.418796 1.306547 1.165523 1.478060 1.483187 1.592847 1.499307 1.424894 1.925208 1.432779 1.413058 1.477564 1.489985 1.329433 1.632073 1.703975 1.986844 1.464061 1.601165 1.249854 1.349907 1.296141 1.435998 1.864665 1.128743 1.251658 1.546555 2.302090 1.918598 2.017192 2.280912 1.429529 2.272363 1.908405 1.826675 2.197708 1.723466 1.674264 1.670516 1.588053 2.086693 1.999898 1.623008 1.813299 1.521842 2.069970 2.066351 1.428598 1.934549 1.421413 1.661206 1.450145 1.300112 1.530369 1.423695 1.272106 1.249461 1.542011 1.922805 1.649186 1.734108 1.554402 1.432809 1.445737 1.193573 1.466527 1.559295 1.419510 1.551940 1.608780 1.610547 1.242447 1.344641 1.761073 1.612585 1.445348 1.343073 1.330809 1.419499 1.594401 1.433579 1.480586 1.396818 1.671259 1.378767 1.779815 1.568413 1.495423 1.373163 1.429677 1.691508 1.633158 1.449026 1.764791 1.453188 1.557871 1.517001 1.578671 1.486200 1.519356 1.687525 1.742667 1.773532 1.439899 1.673126 1.470383 2.127653 1.652508 1.394234 1.851468 1.535962 2.010820 1.520880 1.499571 1.789534 1.964606 2.221429 2.251013 1.850755 1.965271 2.248022 2.008779 2.162149 2.079977 2.166596 2.269860 1.928886 1.948527 2.060242 2.201567 2.158450 2.112863 2.215052 1.977615 1.938464 2.159643 1.736517 2.133610 1.884601 2.110955 2.003978 2.142953 1.894748 2.195582 2.325375 2.107999 2.410241 2.229914 2.055762 2.046967 2.056796 2.375528 2.271704 2.028510 2.112191 2.103579 2.814766 2.250939 2.575562 2.684097 2.014601 2.362721 2.269324 2.692824 2.356735 2.181187 2.699542 2.855123 2.318900 2.839013 2.300552 2.192433 2.294979 2.656569 2.363654 2.423579 2.178311 2.384576 2.344437 2.252005 2.394389 2.593211 2.549770 2.504389 2.513937 2.691026 2.471421 2.603634 2.687387 2.763276 2.793543 2.723122 2.815646 2.733058 2.772930 2.778181 2.691590 2.917503 2.819370 2.917908 2.774018 2.867204 2.787192 2.922980 2.757429 2.761176 2.759078 2.914015 2.758086 2.834866 2.739561 2.684197 2.891622 2.820572 2.705421 2.654271 2.780465 2.904340 2.777635 2.799019 2.695637 2.751206 2.803696 2.844171 2.703518 2.882281 2.788830 2.647378 2.964026 2.961405 2.884597 2.822379 2.937109 3.057576 3.046518 2.755899 3.085108 2.931918 3.144787 3.013233 3.266479 3.049102 3.157407 3.287421 3.424950 4.078304 3.671643 4.985742 5.231169 5.083522 5.277805 5.219518 57.409633 57.411257 57.400228 57.411583 57.405409 57.393316 57.402945 57.397842 57.409932 57.409391 57.397376 57.408963 57.401919 57.401880 57.399023 57.386441 57.394951 57.403408 57.397499 57.400592 57.393611 57.394187 57.389084 80.073714 80.072467 80.065985 105.848095 105.844913 105.840593 105.842913 105.842686 1.422124657893D+03 PT17478.800S 2017-04-14T03:59:38.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13226 0.85940 0.94586 0.85743 1.17894 1.03940 1.24936 0.36093 0.13119 0.42076 1.13228 0.85946 0.94129 0.92472 1.34354 1.10759 1.01600 0.51300 0.36541 0.21706 1.13242 0.85927 0.96658 0.84740 1.30376 1.06113 1.04957 0.43528 0.20330 0.38247 1.13251 0.85913 0.97745 0.84948 1.12950 1.23034 1.02497 0.28381 0.36919 0.32997 1.13230 0.85936 0.95557 0.88372 1.05913 1.11395 1.29670 0.27791 0.27034 0.50808 1.15917 0.83095 0.82809 0.71451 0.98194 0.98737 1.13694 0.11666 0.06907 0.41603 1.15967 0.83030 0.88297 0.75495 1.00547 1.10325 0.84126 -0.05324 0.12905 0.26301 1.15940 0.83086 0.83889 0.72423 0.98376 1.12261 0.91216 0.13338 0.27517 0.04147 1.17430 0.81373 0.73276 0.61670 0.89771 0.79659 0.88253 -0.06211 0.06034 0.05139 1.17434 0.81369 0.74973 0.40912 0.91256 0.94028 0.76273 -0.17574 -0.17029 0.23264 1.17428 0.81365 0.76899 0.25624 0.97277 0.83526 0.81526 -0.03957 -0.24769 0.18486 1.17421 0.81411 0.73264 0.67167 0.76982 0.93018 0.98455 0.06801 0.12332 0.25515 1.17425 0.81372 0.74039 0.50168 0.88962 0.93216 0.81105 0.04303 -0.07236 0.23152 1.17424 0.81373 0.75504 0.32578 0.95648 0.90898 0.78670 -0.21769 -0.12816 0.21176 1.17423 0.81362 0.76185 0.41492 0.92447 0.90933 0.80694 0.05299 0.28156 0.22429 1.17419 0.81394 0.73809 0.56315 0.90150 0.97376 0.80758 0.04982 0.27723 0.22740 1.17437 0.81385 0.78161 0.22247 0.87431 0.88983 0.78416 0.19945 0.09364 0.16817 1.17424 0.81409 0.72785 0.62069 0.92347 0.91527 0.84760 0.15444 0.15764 0.10612 1.17428 0.81410 0.74445 0.64178 0.79917 0.86858 0.97298 0.10906 0.09969 0.21521 1.17450 0.81385 0.79810 0.25323 0.89935 0.81013 0.77981 0.12840 0.08719 0.15389 1.17427 0.81381 0.74553 0.60631 0.94411 0.95404 0.75853 0.12334 0.19509 0.21237 1.17424 0.81369 0.75603 0.39609 0.94002 0.93051 0.78839 -0.13899 -0.15078 0.20741 1.17423 0.81372 0.76622 0.33205 0.88382 0.95326 0.80843 0.06963 0.06511 0.21191 1.17422 0.81375 0.74539 0.39446 0.92339 0.90499 0.81518 -0.10219 -0.07505 0.24813 1.17417 0.81433 0.72422 0.68837 0.89108 0.91194 0.93427 0.15660 0.20494 0.21264 1.17425 0.81405 0.72970 0.66597 0.85605 0.91430 0.90420 0.11163 0.15921 0.16865 1.17434 0.81394 0.75296 0.55352 0.92988 0.95047 0.75374 0.02234 0.18059 0.21713 1.17432 0.81374 0.77149 0.31985 0.78710 0.98414 0.81341 0.01042 -0.08881 0.18801 1.17429 0.81401 0.74574 0.56388 0.93651 0.92597 0.79316 0.13933 0.09001 0.27043 1.17423 0.81429 0.73356 0.68492 0.93551 0.94871 0.82175 0.21656 0.22327 0.10044 1.17424 0.81428 0.73627 0.67392 0.89738 0.85111 0.95498 0.17020 0.13518 0.23659 0.51132 0.21386 0.51141 0.21381 0.50932 0.17309 0.51657 0.25535 0.51423 0.24382 0.51493 0.23231 0.51009 0.21625 0.52138 0.22112 0.51469 0.24790 0.50973 0.22412 0.51530 0.27222 0.49517 0.15658 0.51569 0.23544 0.52627 0.27263 0.51514 0.21541 0.51766 0.24936 0.51796 0.29536 0.51665 0.25310 0.51744 0.23503 0.51670 0.24718 0.51887 0.29914 0.51709 0.25053 0.49554 0.15435 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.175532 -0.420357 -0.241176 -0.186351 -0.357055 -0.240747 0.083311 -0.021946 0.036052 0.350938 0.465946 -0.523666 -0.065055 0.413144 -0.364193 -0.526664 -0.001858 -0.441412 -0.439301 0.101552 -0.527408 0.283388 -0.078372 0.157740 -0.712559 -0.497997 -0.348908 0.226322 -0.453328 -0.653237 -0.644178 0.274829 0.274777 0.317587 0.228075 0.241950 0.252756 0.273658 0.257506 0.237408 0.266148 0.212481 0.348258 0.248876 0.201103 0.269448 0.232988 0.186673 0.230258 0.247536 0.236113 0.181990 0.232376 0.350118 0.00000 -14.07367 -14.01967 -13.99562 -10.04147 -10.00954 -9.99153 -9.98984 -9.97642 -9.97538 -9.96856 -9.96576 -9.95963 -9.94730 -9.94707 -9.94671 -9.94039 -9.93482 -9.93470 -9.93343 -9.93212 -9.92741 -9.92000 -9.91506 -9.91473 -9.91462 -9.88806 -1.02299 -0.99262 -0.96011 -0.95755 -0.93532 -0.91055 -0.88273 -0.84312 -0.79394 -0.79320 -0.76332 -0.73123 -0.72941 -0.71803 -0.70532 -0.68112 -0.66391 -0.64446 -0.64190 -0.63805 -0.61719 -0.59441 -0.57159 -0.57127 -0.56074 -0.55557 -0.53254 -0.52321 -0.51509 -0.50553 -0.49398 -0.48278 -0.46283 -0.46081 -0.45488 -0.44594 -0.43738 -0.43330 -0.43096 -0.42215 -0.41996 -0.41383 -0.40870 -0.40481 -0.39640 -0.39317 -0.38822 -0.38787 -0.37917 -0.37602 -0.37090 -0.36846 -0.36677 -0.36291 -0.35811 -0.35273 -0.34524 -0.34248 -0.33652 -0.33437 -0.32966 -0.32790 -0.32321 -0.32063 -0.32017 -0.31221 -0.31018 -0.29232 -0.28545 -0.28487 -0.27046 -0.26522 -0.24279 -0.23938 -0.23129 -0.22732 -0.21359 -0.21240 -0.19616 -0.16459 -0.11275 -0.08698 -0.06448 -0.05128 -0.04098 -0.02290 0.01454 0.01789 0.03715 0.05198 0.05501 0.06649 0.07316 0.07650 0.08252 0.08685 0.09504 0.10206 0.10302 0.10385 0.10891 0.11279 0.11857 0.12278 0.12531 0.13019 0.13501 0.13881 0.14197 0.14352 0.14514 0.15050 0.15377 0.15799 0.16331 0.16484 0.17237 0.17461 0.17825 0.18368 0.18536 0.18872 0.19064 0.19401 0.19681 0.19873 0.20132 0.20761 0.20877 0.21701 0.21857 0.22666 0.22925 0.23347 0.23670 0.23815 0.24073 0.24986 0.25008 0.25613 0.26803 0.26866 0.27206 0.27409 0.27939 0.28166 0.28899 0.29476 0.30038 0.30640 0.30724 0.31270 0.31645 0.32103 0.32275 0.33000 0.33104 0.33503 0.33794 0.34013 0.34476 0.34676 0.35248 0.35421 0.35596 0.36134 0.36484 0.36684 0.36786 0.37589 0.37882 0.38051 0.38201 0.38721 0.39812 0.40353 0.41263 0.41409 0.42443 0.42895 0.43480 0.43768 0.44469 0.44822 0.45847 0.46875 0.47986 0.48513 0.48630 0.48927 0.49521 0.50576 0.50883 0.51937 0.52451 0.53137 0.53908 0.54263 0.54683 0.55235 0.56472 0.58035 0.58183 0.58945 0.59498 0.61409 0.61811 0.62517 0.63614 0.63731 0.65696 0.66859 0.67560 0.68053 0.68441 0.68916 0.70060 0.71055 0.72380 0.74637 0.75699 0.77309 0.77942 0.78365 0.79819 0.80543 0.80891 0.81935 0.82638 0.83876 0.84409 0.85216 0.85308 0.86143 0.87323 0.88782 0.89752 0.90186 0.91572 0.92608 0.93331 0.93915 0.94657 0.95747 0.96586 0.96925 0.98255 0.98644 0.99430 0.99920 1.01497 1.02137 1.02899 1.04137 1.06253 1.07032 1.07618 1.08225 1.08643 1.09303 1.10051 1.10952 1.11974 1.12855 1.12929 1.13714 1.14630 1.15562 1.16017 1.16889 1.17431 1.18815 1.19381 1.20953 1.21460 1.23186 1.23951 1.27603 1.29033 1.32515 1.33819 1.36225 1.37964 1.40687 1.43342 1.44089 1.50069 1.50362 1.58910 1.66870 1.71600 1.73102 1.75831 1.78473 22.27742 22.38527 22.44579 22.46507 22.52565 22.53222 22.55424 22.56019 22.56931 22.57599 22.59391 22.60684 22.60995 22.63944 22.64421 22.65110 22.66347 22.69364 22.70989 22.73915 22.77120 22.78654 22.79471 31.49322 31.52095 31.55382 41.48863 41.50562 41.54824 41.56566 41.57832 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 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2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.186897 -0.474157 -0.283011 -0.243446 -0.419667 -0.264939 0.044013 -0.071750 -0.053712 0.449372 0.433756 -0.521151 0.002006 0.378992 -0.333539 -0.483537 0.015760 -0.392461 -0.466486 0.155910 -0.486438 0.317774 -0.084712 0.238737 -0.702782 -0.510593 -0.334810 0.149616 -0.406347 -0.621713 -0.618282 0.273655 0.276990 0.316568 0.214729 0.241149 0.243196 0.288318 0.261732 0.232792 0.239958 0.221962 0.371839 0.242750 0.194689 0.272965 0.225889 0.174019 0.226897 0.246353 0.224054 0.186122 0.234888 0.362981 0.00000 3.04392226e+00 5.11615097e-01 -8.25127670e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7369 1.3004 -2.0973 8.1209 -180.1904 -177.8958 -181.1399 2.8095 21.9449 2.1387 -0.4483 1.8462 -1.3979 2.8095 21.9449 2.1387 294.3537 78.3089 -4.5248 105.3743 62.0337 -85.2835 -15.0172 -9.2613 24.0907 34.3223 -22009.7700 -3140.7788 -911.5056 704.6454 808.4503 373.9362 -158.7845 -187.5871 -197.1516 -3543.5269 -3758.8373 -657.4815 109.6636 0.1511 47.8438 0 -1428.8211658 3.989E-9 1.114E-4 -0.3333339,1.3726375,-1.0393036,2.0887654,16.3154675,1.5900413 C01 [X(C23H23N3O5)] 3.0439223 0.5116151 -0.8251277 @ 0.000174287 -0.000649556 -0.000244731 -0.000039368 -0.000066148 -0.000037164 -0.000000559 0.000129149 -0.000168399 0.000140912 -0.000154944 -0.000106784 -0.000000511 -0.000019223 -0.000020391 -0.000092952 -0.000054940 -0.000092022 -0.000100501 -0.000050258 -0.000022160 -0.000097416 -0.000044710 -0.000086944 -0.000053274 0.000077902 0.000017219 -0.000060359 -0.000061119 -0.000072907 -0.000127307 0.000069782 -0.000065123 0.000029536 -0.000092966 0.000018625 0.000136013 -0.000016695 -0.000203390 0.000021067 -0.000001649 -0.000016466 0.000048149 0.000071334 0.000015644 0.000128710 0.000005973 0.000080328 0.000084939 -0.000153008 0.000428793 -0.000018687 -0.000044222 -0.000123366 -0.000366120 0.000174787 0.000409520 -0.000147327 0.000686624 0.000155875 -0.000016534 -0.000014508 0.000016799 -0.000040917 -0.000045408 0.000034994 0.000009661 0.000071035 0.000008737 0.000136025 0.000023655 -0.000003334 -0.000018623 0.000003626 0.000038524 0.000043388 -0.000007757 0.000014707 -0.000078094 -0.000005588 0.000005624 0.000019014 0.000003574 0.000014182 0.000002452 -0.000028964 -0.000054133 0.000071720 0.000004791 0.000075171 0.000048505 -0.000048780 0.000039981 0.000006441 0.000011501 -0.000014140 -0.000000115 0.000020483 0.000006389 -0.000000475 0.000005755 -0.000019256 -0.000003874 0.000086383 0.000027261 0.000031758 0.000026560 0.000032741 0.000046992 -0.000042797 -0.000056171 0.000047238 -0.000037062 -0.000020448 -0.000011876 -0.000018048 0.000016460 0.000002875 -0.000014553 -0.000008046 0.000010484 0.000011597 -0.000014860 -0.000017662 0.000005333 -0.000026409 0.000041229 -0.000025897 0.000036577 0.000002145 0.000006764 0.000002231 -0.000004620 0.000010605 -0.000027891 0.000049077 0.000034614 0.000002774 -0.000023782 0.000039472 0.000040344 -0.000010903 0.000009889 -0.000016415 0.000012377 0.000007268 -0.000026635 -0.000017030 0.000008628 -0.000008772 0.000002118 0.000010795 -0.000012191 -0.000014493 0.000002946 0.000009260 0.000005004 0.000016887 0.000008253 0.000011265 0.000061087 0.000011535 398.2631999999997 AuxInfo=1/0/N:25,30,31,18,27,29,21,16,12,26,19,14,22,24,13,10,23,11,28,15,17,20,9,7,8,6,5,3,4,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,28.1,29.1/rA:54OOO1O1ONN2NCC3C3CC3C3C3C3C3CCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s6;s6;s10;s12;s7s11s14;s10s11;s3s6s13;s9;s1s13;s1s4s9;s14;s21;s7s22;s22;s18;s8s24;s23;s5s24;s27s28;s8;s8;s12;s12;s16;s18;s18;s19;s19;s21;s25;s25;s25;s2;s26;s26;s27;s29;s30;s30;s30;s31;s31;s31;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000005515 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H23N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 398.2631999999997 0 1 AuxInfo=1/0/N:25,30,31,18,27,29,21,16,12,26,19,14,22,24,13,10,23,11,28,15,17,20,9,7,8,6,5,3,4,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,28.1,29.1/rA:54OOO1O1ONN2NCC3C3CC3C3C3C3C3CCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s6;s6;s10;s12;s7s11s14;s10s11;s3s6s13;s9;s1s13;s1s4s9;s14;s21;s7s22;s22;s18;s8s24;s23;s5s24;s27s28;s8;s8;s12;s12;s16;s18;s18;s19;s19;s21;s25;s25;s25;s2;s26;s26;s27;s29;s30;s30;s30;s31;s31;s31;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30855.inp" -scrdir="/scratch/" chk=000005515-Freq.chk nprocshared=8 mem=21GB #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 000005515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000714 0.000123 0.095666 0.023387 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.423493e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2941.5250582595 356 836 356 111 111 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C23H23N3O5 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 0 398.2631999999997 AuxInfo=1/0/N:25,30,31,18,27,29,21,16,12,26,19,14,22,24,13,10,23,11,28,15,17,20,9,7,8,6,5,3,4,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,28.1,29.1/rA:54OOO1O1ONN2NCC3C3CC3C3C3C3C3CCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s6;s6;s10;s12;s7s11s14;s10s11;s3s6s13;s9;s1s13;s1s4s9;s14;s21;s7s22;s22;s18;s8s24;s23;s5s24;s27s28;s8;s8;s12;s12;s16;s18;s18;s19;s19;s21;s25;s25;s25;s2;s26;s26;s27;s29;s30;s30;s30;s31;s31;s31;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3593084 0.0585727 0.0528852 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= 27028 NPrTT= 139321 LenC2= 20192 LenP2D= 61286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 3.42D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 329 329 329 330 330 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1428.27264493712 -1428.31986688902 -0.047221951900 -1428.29821212779 0.021654761234 -1426.65442098878 1.643791139004 -1428.62642336416 -1.972002375376 -1427.15136768347 1.475055680686 -1428.65843981155 -1.507072128076 -1428.79481562098 -0.136375809429 -1428.81723521550 -0.022419594521 -1428.82022004883 -0.002984833327 -1428.82071982384 -0.000499775015 -1428.82084839587 -0.000128572024 -1428.82088231545 -0.000033919580 -1428.82089240362 -0.000010088176 -1428.82107980160 -0.000187397981 -1428.82107914793 0.000000653674 -1428.82108044441 -0.000001296480 -1428.82108073843 -0.000000294024 -1428.82108087970 -0.000000141268 -1428.82108088860 -0.000000008898 -1428.82108088898 -0.000000000377 -1428.82108088921 -0.000000000233 -1428.82108088915 0.000000000062 -1428.82108089 23 1.422125063691e+03 -9.215689610302e+03 3.423218407462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2042232737. IVT= 404438 IEndB= 404438 NGot= 2818572288 MDV= 799089020 LenX= 799089020 LenY= 798961843 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2041844496. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.72D-14 1.00D-09 XBig12= 1.47D+03 2.48D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.72D-14 1.00D-09 XBig12= 3.46D+02 2.11D+00. 162 vectors produced by pass 2 Test12= 2.72D-14 1.00D-09 XBig12= 1.32D+00 7.18D-02. 162 vectors produced by pass 3 Test12= 2.72D-14 1.00D-09 XBig12= 1.17D-03 2.48D-03. 125 vectors produced by pass 4 Test12= 2.72D-14 1.00D-09 XBig12= 1.88D-07 1.99D-05. 20 vectors produced by pass 5 Test12= 2.72D-14 1.00D-09 XBig12= 1.78D-11 3.08D-07. 2 vectors produced by pass 6 Test12= 2.72D-14 1.00D-09 XBig12= 4.74D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 795 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 524.614 -34.164 312.934 -5.261 -2.159 163.725 895.257 -111.033 720.739 -6.187 -10.786 272.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7558.400S 2017-04-14T04:17:46.000+02:00 -18.82238 -18.81301 -18.77409 -18.76635 -18.73471 -14.07367 -14.01967 -13.99560 -10.04148 -10.00954 -9.99154 -9.98984 -9.97642 -9.97538 -9.96857 -9.96575 -9.95963 -9.94730 -9.94707 -9.94671 -9.94039 -9.93482 -9.93469 -9.93342 -9.93210 -9.92741 -9.92000 -9.91506 -9.91474 -9.91461 -9.88807 -1.02299 -0.99261 -0.96011 -0.95755 -0.93532 -0.91056 -0.88274 -0.84311 -0.79394 -0.79320 -0.76332 -0.73123 -0.72941 -0.71803 -0.70532 -0.68112 -0.66391 -0.64446 -0.64189 -0.63804 -0.61719 -0.59441 -0.57159 -0.57127 -0.56074 -0.55557 -0.53254 -0.52321 -0.51509 -0.50553 -0.49398 -0.48278 -0.46283 -0.46081 -0.45489 -0.44594 -0.43738 -0.43330 -0.43096 -0.42215 -0.41995 -0.41383 -0.40869 -0.40481 -0.39640 -0.39317 -0.38822 -0.38787 -0.37917 -0.37602 -0.37090 -0.36845 -0.36677 -0.36291 -0.35811 -0.35272 -0.34523 -0.34248 -0.33652 -0.33436 -0.32966 -0.32789 -0.32321 -0.32063 -0.32017 -0.31220 -0.31019 -0.29231 -0.28545 -0.28487 -0.27046 -0.26522 -0.24279 -0.23937 -0.23128 -0.22732 -0.21359 -0.21240 -0.19617 -0.16458 -0.11275 -0.08698 -0.06448 -0.05128 -0.04099 -0.02290 0.01454 0.01789 0.03715 0.05199 0.05501 0.06650 0.07317 0.07650 0.08252 0.08685 0.09505 0.10206 0.10303 0.10385 0.10891 0.11279 0.11859 0.12280 0.12531 0.13019 0.13501 0.13882 0.14199 0.14353 0.14514 0.15050 0.15377 0.15798 0.16332 0.16484 0.17237 0.17462 0.17825 0.18369 0.18537 0.18872 0.19064 0.19401 0.19684 0.19873 0.20132 0.20760 0.20878 0.21700 0.21858 0.22667 0.22924 0.23349 0.23672 0.23814 0.24075 0.24987 0.25010 0.25612 0.26803 0.26870 0.27206 0.27410 0.27940 0.28168 0.28900 0.29481 0.30038 0.30641 0.30728 0.31272 0.31647 0.32105 0.32276 0.33002 0.33106 0.33504 0.33796 0.34014 0.34477 0.34676 0.35248 0.35423 0.35599 0.36134 0.36483 0.36685 0.36787 0.37591 0.37884 0.38051 0.38201 0.38722 0.39812 0.40357 0.41269 0.41413 0.42443 0.42897 0.43483 0.43770 0.44474 0.44823 0.45850 0.46877 0.47986 0.48515 0.48630 0.48925 0.49524 0.50579 0.50883 0.51937 0.52450 0.53137 0.53907 0.54262 0.54683 0.55235 0.56472 0.58036 0.58182 0.58944 0.59497 0.61410 0.61810 0.62517 0.63613 0.63731 0.65695 0.66860 0.67562 0.68053 0.68441 0.68916 0.70060 0.71054 0.72382 0.74636 0.75703 0.77310 0.77943 0.78366 0.79817 0.80543 0.80893 0.81937 0.82641 0.83877 0.84411 0.85216 0.85308 0.86142 0.87323 0.88783 0.89752 0.90188 0.91572 0.92609 0.93333 0.93915 0.94657 0.95746 0.96588 0.96925 0.98256 0.98643 0.99431 0.99922 1.01498 1.02139 1.02901 1.04140 1.06252 1.07034 1.07619 1.08225 1.08645 1.09304 1.10052 1.10955 1.11976 1.12855 1.12931 1.13715 1.14631 1.15560 1.16018 1.16892 1.17431 1.18817 1.19382 1.20954 1.21460 1.23191 1.23953 1.27604 1.29033 1.32515 1.33818 1.36227 1.37965 1.40688 1.43343 1.44089 1.50068 1.50365 1.58913 1.66870 1.71599 1.73103 1.75830 1.78471 22.27742 22.38527 22.44578 22.46507 22.52565 22.53222 22.55425 22.56019 22.56931 22.57598 22.59391 22.60683 22.60995 22.63944 22.64421 22.65110 22.66347 22.69365 22.70990 22.73915 22.77120 22.78654 22.79472 31.49322 31.52098 31.55382 41.48863 41.50562 41.54824 41.56568 41.57832 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.186904 -0.474219 -0.283005 -0.243442 -0.419678 -0.265035 0.043756 -0.071707 -0.053661 0.449284 0.433832 -0.521280 0.002168 0.379035 -0.333119 -0.483644 0.015799 -0.392528 -0.466333 0.155808 -0.486603 0.317395 -0.084561 0.239099 -0.702755 -0.510489 -0.334803 0.149414 -0.406224 -0.621766 -0.618339 0.273688 0.276998 0.316552 0.214780 0.241173 0.243132 0.288292 0.261786 0.232791 0.239956 0.221962 0.371830 0.242694 0.194677 0.272961 0.225894 0.174023 0.226909 0.246334 0.224063 0.186128 0.234893 0.362992 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 O O O N N N C C C C C C C C C C C C C C C C C C C C C C C -0.186904 -0.102389 -0.283005 -0.243442 -0.056687 -0.265035 0.043756 -0.071707 -0.053661 0.449284 0.433832 0.029406 0.002168 0.379035 -0.333119 -0.167092 0.015799 0.063425 0.065092 0.155808 -0.224817 0.317395 -0.084561 0.239099 -0.008047 -0.073119 -0.061842 0.149414 -0.180330 0.025500 0.026744 0.00000 3.01806813e+00 -4.26052046e-01 9.56632171e-01 5.24613672e+02 -3.41636778e+01 3.12933654e+02 -5.26122878e+00 -2.15895501e+00 1.63724583e+02 -10.7898 -4.9382 -0.0005 0.0007 0.0008 3.3114 20.2314 30.5599 35.0666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1337 30.4677 34.9984 46.3897 62.0097 66.3558 76.9448 92.3699 97.5045 112.8991 129.6667 155.1306 166.2992 171.1729 190.9495 204.1096 223.7418 226.4553 234.0347 249.7045 256.4651 264.9118 273.0675 274.0957 287.7322 295.3986 316.0482 324.6107 335.5698 344.4910 354.9579 371.1757 376.6627 413.4525 420.4337 431.8245 436.3642 447.0927 465.8272 489.2865 499.7982 517.4347 543.1567 545.5116 577.0678 587.8516 595.0279 632.3926 639.4942 655.2987 678.8390 694.2815 708.3572 712.7525 741.0218 748.8714 769.0732 778.9647 781.4051 784.0025 791.2049 815.3953 831.4950 860.0669 882.4257 893.1649 904.5215 909.0315 936.8129 956.9446 962.6168 976.6053 983.0560 993.9007 1011.1653 1018.1341 1036.4088 1049.6551 1060.5258 1064.4524 1087.6380 1095.1621 1106.4192 1119.5127 1125.1741 1145.9319 1158.1548 1159.0319 1168.1067 1172.6065 1177.8299 1203.5179 1207.0727 1220.1863 1230.1337 1237.7115 1254.9469 1262.3651 1269.7995 1275.2052 1277.5757 1306.8829 1314.4923 1341.4029 1348.9676 1360.5370 1368.3184 1382.2570 1392.6593 1393.8444 1415.6874 1417.6880 1437.2255 1441.5543 1450.6801 1460.4085 1463.8150 1466.1235 1468.3310 1474.0531 1474.6055 1476.0552 1483.5912 1485.6305 1485.6405 1503.5491 1540.3236 1565.6675 1569.8263 1617.5852 1630.4757 1632.2022 1644.4299 2826.3743 2842.2001 2859.6773 2991.0126 2996.7557 2997.8610 3002.4814 3020.4633 3025.2303 3042.9188 3049.2990 3052.0485 3080.5282 3084.9114 3085.5665 3097.7544 3104.4657 3117.6948 3155.7951 3173.7107 3211.6996 3440.2922 3582.8654 5.2171 4.9736 2.9804 3.8321 3.5738 4.8992 6.2112 3.3131 5.5198 5.2550 5.2168 3.3271 4.9148 4.2896 2.7422 2.4728 3.0657 1.5246 2.3354 1.4668 2.6575 3.5315 3.4300 2.1643 3.4623 4.1014 3.2439 4.3456 2.3161 1.6724 4.4759 3.0669 3.5326 3.2801 3.4954 3.6927 1.2376 3.0942 5.2855 4.6553 4.8127 6.1882 5.6650 5.2097 4.9807 6.0891 6.5866 5.0575 6.4358 5.6887 5.3798 5.5567 6.3186 5.2391 5.8962 5.1437 1.8427 4.1356 4.1211 4.3854 3.4061 2.8242 2.9489 3.1254 1.7324 2.7315 2.7079 1.7463 3.0074 1.3422 2.8463 2.4569 2.3091 1.8754 2.5557 2.2936 1.6096 2.7449 2.8783 3.6849 1.2674 2.9295 2.4492 3.0746 1.5018 1.6205 1.5441 1.2024 2.1236 1.8075 1.3470 1.9479 2.1813 1.6463 5.8245 2.3377 2.4018 4.4835 2.0903 1.3050 2.1382 1.4108 2.9014 1.8750 1.6245 2.7015 1.3860 2.9065 3.0257 1.4465 2.3738 1.5217 4.0516 1.1904 1.0930 1.0470 1.1528 1.0791 1.1318 1.0534 1.0451 1.1142 3.2839 1.1176 1.0976 4.3538 8.7814 8.9405 9.9359 7.2645 7.8255 10.7224 9.4455 1.0594 1.0642 1.0642 1.0366 1.0666 1.0601 1.0596 1.0713 1.0696 1.0862 1.1030 1.1012 1.1011 1.0997 1.1006 1.1003 1.0962 1.0900 1.0917 1.0954 1.0934 1.0649 1.0662 0.0012 0.0027 0.0022 0.0049 0.0081 0.0127 0.0217 0.0167 0.0309 0.0395 0.0517 0.0472 0.0801 0.0741 0.0589 0.0607 0.0904 0.0461 0.0754 0.0539 0.1030 0.1460 0.1507 0.0958 0.1689 0.2109 0.1909 0.2698 0.1537 0.1169 0.3323 0.2490 0.2953 0.3304 0.3640 0.4057 0.1388 0.3644 0.6758 0.6566 0.7083 0.9762 0.9847 0.9134 0.9772 1.2398 1.3740 1.1917 1.5507 1.4393 1.4607 1.5781 1.8680 1.5681 1.9076 1.6996 0.6422 1.4785 1.4826 1.5882 1.2563 1.1063 1.2012 1.3621 0.7948 1.2839 1.3053 0.8502 1.5550 0.7242 1.5540 1.3806 1.3147 1.0915 1.5396 1.4008 1.0187 1.7818 1.9074 2.4599 0.8834 2.0702 1.7665 2.2704 1.1202 1.2538 1.2203 0.9517 1.7072 1.4643 1.1010 1.6623 1.8725 1.4441 5.1930 2.1099 2.2287 4.2096 1.9858 1.2503 2.0562 1.4197 2.9538 1.9878 1.7417 2.9463 1.5290 3.2719 3.4576 1.6557 2.8031 1.8019 4.9309 1.4575 1.3553 1.3157 1.4554 1.3666 1.4377 1.3485 1.3389 1.4303 4.2586 1.4533 1.4274 5.7990 12.2755 12.9125 14.4265 11.1992 12.2572 16.8302 15.0489 4.9862 5.0652 5.1275 5.4640 5.6437 5.6131 5.6281 5.7585 5.7676 5.9255 6.0428 6.0439 6.1562 6.1660 6.1739 6.2209 6.2248 6.2424 6.4060 6.5005 6.6449 7.4257 8.0641 0.3484 0.5028 1.3367 0.1533 0.2156 0.4241 0.4918 0.1814 0.2052 0.3236 6.8815 1.6460 8.3992 3.5036 2.2712 2.0214 3.7486 3.0086 1.7300 2.9089 5.7781 11.9131 2.9360 4.9091 8.4271 1.7759 14.2460 13.0680 60.2365 59.3851 11.2069 6.0132 8.3562 2.0886 1.6091 5.9218 98.5925 2.9479 6.7303 6.3830 1.7030 5.6326 0.6238 6.4438 10.1671 5.5673 3.4779 2.5309 6.4042 12.7304 6.2649 6.8870 4.3997 2.9914 0.9036 2.3966 13.5032 12.0438 7.3647 6.3502 14.7915 27.9565 28.0601 7.0651 46.6276 8.1584 11.9586 10.0384 9.5576 2.2727 32.6576 53.3827 3.3137 2.1929 137.9075 40.3105 40.6726 51.9675 28.8655 38.1978 6.9979 89.9175 110.1447 2.3259 10.3459 50.0831 2.5460 0.4798 4.3942 23.9812 33.9827 19.6271 24.0413 8.0442 14.0739 163.2133 12.4017 135.7519 22.0076 3.4175 9.0925 27.6828 0.5696 13.0415 29.8123 0.2715 18.1679 6.5157 12.9963 8.9353 19.5787 5.9463 34.6469 4.9879 4.7957 16.0751 14.3067 6.8216 18.0919 28.1474 14.4191 24.2170 10.6326 20.9194 6.7623 81.1192 84.2631 20.9101 465.3320 59.3882 43.0613 324.5342 87.3391 69.0371 97.9614 198.8261 38.7659 20.0860 22.7405 5.0499 43.0759 40.2317 6.0848 3.0095 6.1867 20.5943 28.4780 55.0685 23.5480 1.2037 18.9007 5.6265 4.9306 10.4413 59.7380 92.7968 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.00 0.08 0.00 0.00 0.04 0.00 0.00 -0.10 -0.07 -0.01 0.15 0.02 0.02 0.05 0.00 0.00 -0.11 0.00 0.00 -0.12 -0.06 -0.03 0.14 0.02 0.01 0.03 0.01 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 -0.11 0.01 0.00 -0.07 0.00 0.00 -0.09 0.10 0.02 0.06 0.00 0.00 0.01 -0.03 0.00 0.09 0.00 0.01 -0.07 0.01 0.01 -0.06 0.00 0.00 -0.09 0.01 0.01 0.00 0.12 0.01 0.14 0.02 0.02 0.09 0.00 0.00 -0.10 0.01 0.01 0.00 0.01 0.01 -0.06 -0.11 -0.03 0.09 -0.02 -0.06 0.25 0.00 0.01 -0.13 0.00 -0.01 -0.13 0.01 0.00 -0.07 0.11 0.03 0.05 0.14 0.04 0.02 0.06 0.02 0.02 -0.02 -0.01 -0.01 0.01 0.01 -0.06 0.09 -0.01 0.18 0.12 0.01 0.16 0.18 0.03 0.16 -0.04 -0.01 0.09 0.06 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