Gaussian 09 GINC-KIMIK2070 CBGUSER 000199409 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 324.2442999999998 0 1 AuxInfo=1/0/N:14,26,17,24,15,21,11,8,12,9,23,18,19,20,13,25,16,10,7,6,5,22,4,2,3,1/CRV:4.3,6.3,11.3,14.3,16.3,17.3,22.3,24.1/rA:56OO1OCCCCCCCCCCCCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s4;s7;s6s8;s9s10;s6;s4;s7;s10;s15;s13;s1s13;s16s17;s16;s1s2s18;s20;s21;s3s23s24;s3;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s21;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9612.inp" -scrdir="/scratch/" chk=000199409.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000199409 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 23 23 24 24 26 26 26 19 22 22 25 26 5 6 9 14 7 8 27 11 13 28 10 15 29 11 30 31 12 32 33 12 16 34 35 36 37 38 18 19 39 40 41 42 17 43 44 20 21 20 45 46 22 47 48 49 50 23 24 51 25 52 25 53 54 55 56 1.4575 1.3897 1.2007 1.3795 1.4472 1.5724 1.5663 1.5452 1.5397 1.5444 1.5453 1.1149 1.544 1.5395 1.118 1.5461 1.5365 1.1199 1.5334 1.1062 1.1016 1.5345 1.112 1.1087 1.5465 1.514 1.1228 1.1042 1.1016 1.1088 1.1062 1.5434 1.5473 1.1154 1.0965 1.0956 1.0933 1.5318 1.1051 1.1072 1.4139 1.4013 1.5047 1.1116 1.1094 1.5089 1.1079 1.1063 1.1086 1.1011 1.3974 1.3978 1.0909 1.406 1.0871 1.3986 1.0831 1.0937 1.0936 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 19 25 5 5 5 6 6 9 4 4 4 7 7 8 4 4 4 11 11 13 5 5 5 10 10 15 5 5 5 11 11 30 4 4 4 12 12 32 7 7 7 12 12 16 6 6 6 8 8 35 9 9 9 10 10 37 6 6 6 18 18 19 4 4 4 40 40 41 7 7 7 17 17 43 10 10 20 15 15 15 20 20 45 13 13 13 22 22 47 1 1 1 13 13 49 16 16 17 16 16 24 1 1 2 20 20 25 21 21 25 3 3 23 3 3 3 54 54 55 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 26 26 26 26 26 26 22 26 6 9 14 9 14 14 7 8 27 8 27 27 11 13 28 13 28 28 10 15 29 15 29 29 11 30 31 30 31 31 12 32 33 32 33 33 12 16 34 16 34 34 8 35 36 35 36 36 10 37 38 37 38 38 18 19 39 19 39 39 40 41 42 41 42 42 17 43 44 43 44 44 20 21 21 20 45 46 45 46 46 22 47 48 47 48 48 13 49 50 49 50 50 17 23 23 24 51 51 2 18 18 25 52 52 25 53 53 23 24 24 54 55 56 55 56 56 110.8954 117.7679 105.159 111.6152 108.5149 111.357 111.9403 108.239 111.9772 106.9263 108.9707 113.591 107.0621 108.1944 104.8064 116.6228 107.4949 111.0714 108.3663 108.1706 110.1986 112.2444 107.7483 110.6784 108.2745 107.5365 106.9873 111.0246 111.1099 110.2049 111.5478 106.0247 115.168 109.4968 108.736 108.7501 108.8885 105.3475 109.1369 113.0676 107.7393 111.8955 108.2322 106.5492 105.413 111.051 111.8331 110.6847 111.6099 106.3414 113.6883 108.2578 109.8854 109.8272 109.1503 105.7259 111.9924 113.3271 109.1035 103.9768 109.126 109.1514 111.2569 111.2782 112.4908 107.0966 106.6497 107.7859 109.5982 110.556 110.6371 110.168 109.7685 106.0627 121.9329 119.1331 118.8857 112.454 110.1323 109.6097 108.6001 110.3357 105.4705 106.4361 112.9213 112.0037 109.8622 110.3772 105.2903 108.2751 105.0672 105.0683 114.0361 113.3667 110.2626 121.7988 120.197 118.0028 121.9051 119.7914 118.3033 118.8352 110.3607 130.8039 119.2926 121.636 119.0712 118.0488 120.0514 121.8996 112.6952 125.6565 121.6478 110.3406 110.3484 101.8258 111.9094 110.9905 110.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 22 22 22 19 19 26 26 25 25 25 6 6 6 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 9 9 9 4 4 4 8 8 8 27 27 27 4 4 4 7 7 7 27 27 27 4 4 4 13 13 13 28 28 28 4 4 4 11 11 11 28 28 28 5 5 5 15 15 15 29 29 29 5 5 5 10 10 10 29 29 29 5 5 5 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 7 7 7 16 16 16 34 34 34 7 7 12 12 34 34 6 6 6 19 19 19 39 39 39 6 6 6 18 18 18 39 39 39 7 7 7 43 43 43 44 44 44 10 10 21 21 10 10 20 20 15 15 45 45 46 46 13 13 47 47 48 48 16 16 17 17 16 16 51 51 20 20 52 52 21 21 53 53 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 19 19 19 22 22 25 25 26 26 26 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 13 49 50 2 18 23 24 54 55 56 7 8 27 7 8 27 7 8 27 11 13 28 11 13 28 11 13 28 12 32 33 12 32 33 12 32 33 40 41 42 40 41 42 40 41 42 10 15 29 10 15 29 10 15 29 11 30 31 11 30 31 11 30 31 8 35 36 8 35 36 8 35 36 18 19 39 18 19 39 18 19 39 12 16 34 12 16 34 12 16 34 17 43 44 17 43 44 17 43 44 6 35 36 6 35 36 6 35 36 10 37 38 10 37 38 10 37 38 9 37 38 9 37 38 9 37 38 20 21 20 21 20 21 22 47 48 22 47 48 22 47 48 1 49 50 1 49 50 1 49 50 20 45 46 20 45 46 20 45 46 17 23 17 23 24 51 24 51 16 23 16 23 16 23 1 2 1 2 1 2 25 52 25 52 25 53 25 53 3 24 3 24 3 23 3 23 -1.8841 -124.1006 119.5462 -179.6071 0.5309 -179.7126 0.015 62.1659 -62.0235 -179.9333 -114.257 10.7673 127.4943 6.62 131.6442 -111.6287 125.8112 -109.1646 7.5625 -27.0771 -150.3401 88.0759 -148.1235 88.6135 -32.9705 90.5569 -32.7061 -154.2901 -51.1524 -174.0491 71.3325 66.0386 -56.8581 -171.4766 -170.5071 66.5962 -48.0223 -56.3764 62.9657 -175.9676 -171.9838 -52.6417 68.425 64.9147 -175.7432 -54.6765 50.7719 174.6195 -67.1697 -70.4817 53.366 171.5768 170.1492 -66.0032 52.2077 9.776 -110.5095 131.7542 133.8151 13.5296 -104.2067 -107.4637 132.2508 14.5146 33.479 -86.4359 154.9453 160.2462 40.3312 -78.2875 -81.0651 159.0199 40.4012 -176.9469 -59.6997 62.1335 63.0875 -179.6652 -57.8321 -55.7189 61.5283 -176.6385 -66.4333 168.3403 50.8705 168.8166 43.5901 -73.8797 51.1835 -74.043 168.4872 173.0169 51.3904 -65.8031 -63.4034 174.97 57.7766 54.6808 -66.9457 175.8608 -26.9111 93.2454 -148.5223 93.8968 -145.9467 -27.7144 -148.6141 -28.4576 89.7748 35.9248 158.2527 -86.734 159.2187 -78.4533 36.56 -86.4783 35.8496 150.8629 21.7649 -99.6925 144.827 147.6697 26.2123 -89.2681 -95.2268 143.3158 27.8353 -12.9971 169.5583 -136.72 45.8355 105.1686 -72.276 120.6887 0.0684 -118.5966 -2.0363 -122.6565 118.6785 -118.4047 120.975 2.31 -119.4589 -2.9056 124.3787 2.384 118.9374 -113.7784 118.7347 -124.7119 2.5723 50.8296 -70.4415 173.9513 172.6888 51.4178 -64.1895 -70.8732 167.8557 52.2485 1.2868 -179.1553 178.7375 -1.7046 179.1147 -0.715 1.5915 -178.2382 -20.5753 159.8574 101.5675 -77.9997 -143.2895 37.1433 1.031 -178.8092 123.5999 -56.2404 -120.7235 59.4362 0.7029 -179.4877 -179.7226 0.0867 -0.4487 179.7037 179.3835 -0.4641 -179.7885 0.4715 0.3973 -179.3427 179.6927 -0.6026 -0.4627 179.242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 19728 LenP2D= 61166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.01D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00245 0.00280 0.00381 0.00499 0.00621 0.00635 0.00719 0.00895 0.01042 0.01067 0.01251 0.01403 0.01570 0.01939 0.01962 0.02044 0.02060 0.02073 0.02092 0.02105 0.02111 0.02165 0.02303 0.02517 0.02996 0.03250 0.03322 0.03627 0.03685 0.03801 0.03857 0.03941 0.03982 0.04124 0.04308 0.04546 0.04627 0.04754 0.04790 0.04887 0.05006 0.05066 0.05152 0.05219 0.05273 0.05323 0.05340 0.05407 0.05511 0.05568 0.05617 0.05918 0.06078 0.06236 0.06320 0.06803 0.06864 0.07155 0.07654 0.07882 0.08055 0.08312 0.08372 0.08397 0.08769 0.09009 0.09413 0.09456 0.09918 0.10198 0.10589 0.10837 0.11417 0.11486 0.12077 0.13731 0.13797 0.15682 0.15908 0.15958 0.15995 0.15999 0.16000 0.16001 0.16004 0.16061 0.16220 0.16596 0.17436 0.18130 0.18690 0.19353 0.20116 0.22093 0.22430 0.22558 0.22817 0.23862 0.24212 0.24505 0.24690 0.24860 0.25181 0.25451 0.25926 0.26441 0.26792 0.26946 0.27619 0.27676 0.28012 0.28313 0.28426 0.28502 0.28588 0.29427 0.29495 0.30407 0.30533 0.31265 0.31321 0.31600 0.31814 0.32070 0.32090 0.32427 0.32526 0.32657 0.32719 0.32764 0.32771 0.32906 0.32977 0.33004 0.33047 0.33125 0.33286 0.33401 0.33501 0.33564 0.33749 0.33942 0.34087 0.34209 0.34270 0.34394 0.34441 0.34694 0.35077 0.35595 0.35842 0.39022 0.39331 0.41347 0.43961 0.44334 0.45151 0.45507 0.46299 0.49039 0.96808 RFO step: Lambda=-2.31351830D-07. 1 2 0.00112464 0.00000092 0.00000079 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 2.82349 2.67857 2.34322 2.65875 2.76568 3.01420 2.98370 2.93957 2.93225 2.94072 2.95438 2.09627 2.93060 2.91712 2.10299 2.93286 2.91904 2.10191 2.91857 2.09263 2.08673 2.92888 2.09225 2.09464 2.96448 2.90118 2.10217 2.09509 2.08848 2.09057 2.09350 2.93034 2.93367 2.09192 2.09029 2.09014 2.09110 2.91391 2.09444 2.09394 2.69885 2.67598 2.88429 2.09857 2.09127 2.89617 2.09508 2.07981 2.09164 2.07917 2.66766 2.66761 2.07200 2.67040 2.07088 2.67551 2.06741 2.09347 2.09346 2.07875 1.90438 2.04674 1.81283 1.92174 1.90442 1.98501 1.94488 1.89296 1.97271 1.85624 1.88322 1.99435 1.86536 1.88802 1.80738 2.05233 1.87807 1.97230 1.86988 1.87482 1.93493 1.97257 1.87951 1.93275 1.87979 1.85955 1.83909 1.93258 1.95891 1.90212 1.96803 1.86365 2.00855 1.92934 1.87499 1.90744 1.89682 1.83848 1.92656 1.97096 1.85462 1.97348 1.87344 1.85668 1.80321 1.92063 1.96820 1.93479 1.96577 1.87195 1.97233 1.88829 1.92213 1.91093 1.91449 1.85156 1.98927 2.01120 1.90878 1.76950 1.88601 1.89083 1.91842 1.95598 1.95855 1.87248 1.87009 1.88426 1.92199 1.92167 1.91926 1.91712 1.91401 1.86912 2.13113 2.09127 2.06031 1.96214 1.89982 1.93073 1.90138 1.91333 1.85294 1.83156 1.94399 1.99989 1.88691 1.92155 1.87734 1.84709 1.87941 1.85799 1.95376 1.99993 1.91790 2.11621 2.08936 2.07752 2.13897 2.08091 2.06330 2.12749 1.89834 2.25735 2.11689 2.10357 2.06272 2.07143 2.09015 2.12159 2.01632 2.17751 2.08935 1.94475 1.94417 1.83604 1.91001 1.91364 1.91391 0.37797 -1.71418 2.51293 3.08949 -0.04786 3.14142 -0.00567 1.07362 -1.06480 -3.13719 -2.03157 0.17047 2.19288 0.09999 2.30203 -1.95875 2.17569 -1.90544 0.11696 -0.55619 -2.74520 1.42012 -2.64522 1.44896 -0.66891 1.49178 -0.69723 -2.81510 -0.92606 -3.09714 1.18875 1.10006 -1.07101 -3.06831 -3.00876 1.10335 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-0.00015 -0.00015 -0.00011 2.82370 2.67881 2.34334 2.65881 2.76578 3.01417 2.98327 2.93946 2.93236 2.94090 2.95461 2.09623 2.93069 2.91708 2.10306 2.93283 2.91910 2.10191 2.91873 2.09268 2.08671 2.92902 2.09229 2.09465 2.96461 2.90127 2.10212 2.09521 2.08846 2.09055 2.09356 2.93047 2.93348 2.09194 2.09039 2.09023 2.09119 2.91399 2.09448 2.09393 2.69894 2.67611 2.88441 2.09856 2.09125 2.89621 2.09512 2.07978 2.09154 2.07919 2.66783 2.66770 2.07206 2.67046 2.07092 2.67562 2.06749 2.09355 2.09354 2.07875 1.90440 2.04657 1.81294 1.92186 1.90483 1.98452 1.94451 1.89320 1.97265 1.85624 1.88319 1.99438 1.86529 1.88816 1.80742 2.05192 1.87792 1.97245 1.87023 1.87489 1.93479 1.97274 1.87949 1.93287 1.87968 1.85952 1.83908 1.93257 1.95889 1.90227 1.96795 1.86364 2.00856 1.92921 1.87488 1.90731 1.89703 1.83865 1.92647 1.97097 1.85456 1.97336 1.87350 1.85689 1.80337 1.92063 1.96798 1.93484 1.96573 1.87199 1.97232 1.88824 1.92219 1.91089 1.91457 1.85150 1.98916 2.01138 1.90866 1.76969 1.88616 1.89056 1.91848 1.95603 1.95839 1.87252 1.87021 1.88416 1.92203 1.92176 1.91932 1.91710 1.91389 1.86906 2.13122 2.09122 2.06029 1.96210 1.89984 1.93072 1.90152 1.91326 1.85292 1.83157 1.94351 1.99991 1.88723 1.92178 1.87729 1.84712 1.87953 1.85802 1.95374 1.99989 1.91781 2.11619 2.08935 2.07755 2.13899 2.08084 2.06336 2.12743 1.89834 2.25741 2.11692 2.10358 2.06269 2.07145 2.09019 2.12154 2.01652 2.17733 2.08932 1.94483 1.94421 1.83610 1.90996 1.91358 1.91384 0.37766 -1.71455 2.51260 3.08966 -0.04775 3.14150 -0.00555 1.07355 -1.06489 -3.13726 -2.03084 0.17121 2.19375 0.10027 2.30233 -1.95831 2.17659 -1.90454 0.11800 -0.55648 -2.74544 1.42018 -2.64548 1.44875 -0.66882 1.49187 -0.69709 -2.81466 -0.92603 -3.09683 1.18898 1.10002 -1.07077 -3.06815 -3.00945 1.10294 -0.89444 -1.01817 1.06246 -3.09741 -3.01002 -0.92940 1.19392 1.07591 -3.12665 -1.00334 0.88297 3.06494 -1.16913 -1.24317 0.93880 2.98792 2.95200 -1.14922 0.89989 0.27970 -1.77461 2.42780 2.46856 0.41424 -1.66653 -1.73949 2.48938 0.40860 0.74042 -1.32639 2.86761 2.97948 0.91267 -1.17651 -1.24180 2.97457 0.88539 3.10680 -1.14028 0.99385 1.00193 3.03804 -1.11102 -1.05725 0.97886 3.11298 -1.08364 2.97153 0.94230 2.99526 0.76724 -1.26199 0.96835 -1.25967 2.99429 2.99128 0.87467 -1.18088 -1.10890 3.05768 1.00213 0.93046 -1.18614 3.04150 -0.63172 1.42518 -2.76042 1.44294 -2.78335 -0.68576 -2.77401 -0.71712 1.38047 0.73656 2.85533 -1.41142 2.91881 -1.24561 0.77083 -1.36635 0.75242 2.76886 0.26963 -1.83630 2.42182 2.49633 0.39040 -1.63466 -1.74444 2.43281 0.40775 -0.24396 2.93076 -2.44713 0.72758 1.78389 -1.32458 2.67294 0.63522 -1.50027 0.50084 -1.53689 2.61081 -1.48481 2.76065 0.62516 -2.69301 -0.65014 1.54862 -0.53598 1.50689 -2.57754 1.44637 -2.79394 -0.59518 0.88511 -1.22327 3.03038 3.00450 0.89612 -1.13342 -1.22917 2.94563 0.91610 0.03858 -3.11790 -3.13557 -0.00887 3.11948 -0.01983 0.00968 -3.12963 -0.36214 2.79424 1.74528 -1.38152 -2.51718 0.63920 -0.29937 2.84681 1.77659 -1.36042 -2.46008 0.68610 0.00112 3.14079 3.12816 -0.01535 -0.00246 -3.14098 3.13687 -0.00165 -3.14047 0.00628 0.00300 -3.13343 -3.14153 -0.00560 -0.00306 3.13287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000015 0.006103 0.001125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.162733e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 23 23 24 24 26 26 26 19 22 22 25 26 5 6 9 14 7 8 27 11 13 28 10 15 29 11 30 31 12 32 33 12 16 34 35 36 37 38 18 19 39 40 41 42 17 43 44 20 21 20 45 46 22 47 48 49 50 23 24 51 25 52 25 53 54 55 56 1.4941 1.4174 1.24 1.4069 1.4635 1.595 1.5789 1.5556 1.5517 1.5562 1.5634 1.1093 1.5508 1.5437 1.1129 1.552 1.5447 1.1123 1.5444 1.1074 1.1042 1.5499 1.1072 1.1084 1.5687 1.5352 1.1124 1.1087 1.1052 1.1063 1.1078 1.5507 1.5524 1.107 1.1061 1.1061 1.1066 1.542 1.1083 1.1081 1.4282 1.4161 1.5263 1.1105 1.1067 1.5326 1.1087 1.1006 1.1068 1.1003 1.4117 1.4116 1.0965 1.4131 1.0959 1.4158 1.094 1.1078 1.1078 1.1 -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 = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 19 25 5 5 5 6 6 9 4 4 4 7 7 8 4 4 4 11 11 13 5 5 5 10 10 15 5 5 5 11 11 30 4 4 4 12 12 32 7 7 7 12 12 16 6 6 6 8 8 35 9 9 9 10 10 37 6 6 6 18 18 19 4 4 4 40 40 41 7 7 7 17 17 43 10 10 20 15 15 15 20 20 45 13 13 13 22 22 47 1 1 1 13 13 49 16 16 17 16 16 24 1 1 2 20 20 25 21 21 25 3 3 23 3 3 3 54 54 55 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 26 26 26 26 26 26 22 26 6 9 14 9 14 14 7 8 27 8 27 27 11 13 28 13 28 28 10 15 29 15 29 29 11 30 31 30 31 31 12 32 33 32 33 33 12 16 34 16 34 34 8 35 36 35 36 36 10 37 38 37 38 38 18 19 39 19 39 39 40 41 42 41 42 42 17 43 44 43 44 44 20 21 21 20 45 46 45 46 46 22 47 48 47 48 48 13 49 50 49 50 50 17 23 23 24 51 51 2 18 18 25 52 52 25 53 53 23 24 24 54 55 56 55 56 56 109.1132 117.2695 103.8674 110.1073 109.1152 113.7325 111.4334 108.4588 113.0279 106.3544 107.9008 114.268 106.8775 108.1758 103.5555 117.5899 107.6052 113.0047 107.1364 107.4194 110.8634 113.02 107.6882 110.7384 107.7043 106.5444 105.3722 110.7286 112.2371 108.9832 112.7601 106.7792 115.0813 110.5429 107.4291 109.2883 108.6798 105.3369 110.3835 112.9277 106.2618 113.0722 107.3402 106.3798 103.3163 110.0437 112.7695 110.8553 112.6302 107.2548 113.0062 108.1911 110.13 109.4884 109.6922 106.0863 113.9769 115.2335 109.365 101.3846 108.0606 108.3368 109.9171 112.0694 112.2165 107.2853 107.1485 107.9604 110.1217 110.1037 109.9653 109.8427 109.6648 107.0925 122.1049 119.8208 118.0472 112.4224 108.8519 110.6228 108.9408 109.6258 106.1656 104.9409 111.3825 114.5855 108.1121 110.0969 107.5637 105.8304 107.6821 106.4552 111.9424 114.5876 109.8876 121.2501 119.7113 119.0331 122.5542 119.2272 118.2185 121.8959 108.7671 129.3364 121.2891 120.5259 118.1849 118.6844 119.757 121.5583 115.5265 124.762 119.7108 111.4261 111.3926 105.1973 109.4357 109.6434 109.659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 22 22 22 19 19 26 26 25 25 25 6 6 6 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 9 9 9 4 4 4 8 8 8 27 27 27 4 4 4 7 7 7 27 27 27 4 4 4 13 13 13 28 28 28 4 4 4 11 11 11 28 28 28 5 5 5 15 15 15 29 29 29 5 5 5 10 10 10 29 29 29 5 5 5 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 7 7 7 16 16 16 34 34 34 7 7 12 12 34 34 6 6 6 19 19 19 39 39 39 6 6 6 18 18 18 39 39 39 7 7 7 43 43 43 44 44 44 10 10 21 21 10 10 20 20 15 15 45 45 46 46 13 13 47 47 48 48 16 16 17 17 16 16 51 51 20 20 52 52 21 21 53 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 19 19 19 22 22 25 25 26 26 26 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 13 49 50 2 18 23 24 54 55 56 7 8 27 7 8 27 7 8 27 11 13 28 11 13 28 11 13 28 12 32 33 12 32 33 12 32 33 40 41 42 40 41 42 40 41 42 10 15 29 10 15 29 10 15 29 11 30 31 11 30 31 11 30 31 8 35 36 8 35 36 8 35 36 18 19 39 18 19 39 18 19 39 12 16 34 12 16 34 12 16 34 17 43 44 17 43 44 17 43 44 6 35 36 6 35 36 6 35 36 10 37 38 10 37 38 10 37 38 9 37 38 9 37 38 9 37 38 20 21 20 21 20 21 22 47 48 22 47 48 22 47 48 1 49 50 1 49 50 1 49 50 20 45 46 20 45 46 20 45 46 17 23 17 23 24 51 24 51 16 23 16 23 16 23 1 2 1 2 1 2 25 52 25 52 25 53 25 53 3 24 3 24 3 23 3 21.6562 -98.2154 143.9802 177.0147 -2.7423 179.9898 -0.325 61.514 -61.0086 -179.7478 -116.4006 9.7674 125.6426 5.7288 131.8969 -112.228 124.658 -109.1739 6.7012 -31.8675 -157.2883 81.3668 -151.5601 83.0191 -38.3259 85.4727 -39.9481 -161.2931 -53.0595 -177.4528 68.1102 63.029 -61.3643 -175.8013 -172.3894 63.2173 -51.2197 -58.2869 60.9172 -177.4136 -172.4015 -53.1974 68.4718 61.6642 -179.1317 -57.4625 50.5949 175.6017 -66.995 -71.2248 53.782 171.1853 169.148 -65.8452 51.5581 16.0782 -101.616 139.1623 141.4931 23.799 -95.4228 -99.6115 142.6943 23.4725 42.4374 -75.9731 164.3199 170.749 52.3385 -67.3685 -71.1357 170.4538 50.7468 178.1426 -65.2148 57.0807 57.5337 174.1763 -63.5282 -60.4163 56.2263 178.5218 -62.0595 170.2714 54.0183 171.656 43.9868 -72.2663 55.5206 -72.1485 171.5984 171.3857 50.1164 -67.6564 -63.5398 175.1909 57.418 53.3125 -67.9568 174.2704 -36.2393 81.6051 -158.2153 82.6265 -159.5291 -39.3494 -158.9887 -41.1443 79.0353 42.2379 163.6399 -80.8235 167.2871 -71.3108 44.2257 -78.2486 43.1534 158.69 15.4023 -105.264 138.7062 142.9919 22.3256 -93.7042 -100.0001 139.3336 23.3038 -14.0226 167.9111 -140.2674 41.6662 102.1604 -75.906 153.148 36.4031 -85.9764 28.712 -88.033 149.5876 -85.0669 158.1882 35.8087 -154.3135 -37.2747 88.7158 -30.7303 86.3085 -147.7011 82.8415 -160.1197 -34.1293 50.7144 -70.078 173.6372 172.1395 51.347 -64.9378 -70.4233 168.7843 52.4995 2.2504 -178.6062 -179.6504 -0.5071 178.7005 -1.1681 0.5563 -179.3122 -20.7656 160.0853 99.9758 -79.1733 -144.2466 36.6044 -17.1625 163.1042 101.8042 -77.9291 -140.9533 39.3135 0.0655 179.9517 179.2279 -0.8858 -0.1474 -179.9691 179.7224 -0.0993 -179.9438 0.354 0.1673 -179.5349 -179.9852 -0.3123 -0.1668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 AuxInfo=1/0/N:14,26,17,24,15,21,11,8,12,9,23,18,19,20,13,25,16,10,7,6,5,22,4,2,3,1/CRV:4.3,6.3,11.3,14.3,16.3,17.3,22.3,24.1/rA:56OO1OCCCCCCCCCCCCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s4;s7;s6s8;s9s10;s6;s4;s7;s10;s15;s13;s1s13;s16s17;s16;s1s2s18;s20;s21;s3s23s24;s3;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s21;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3846040 0.0971876 0.0850207 -9.95173 -9.94403 -9.92412 -9.91989 -9.91118 -9.90822 -9.90228 -9.90011 -9.89721 -9.89647 -9.89538 -9.89533 -9.89507 -9.89457 -9.89311 -9.89222 -9.89069 -9.88997 -9.88946 -9.88634 -9.88595 -1.02012 -0.97385 -0.95004 -0.79948 -0.78390 -0.75296 -0.73004 -0.71922 -0.69936 -0.68498 -0.67339 -0.66937 -0.64766 -0.63970 -0.61652 -0.60005 -0.57147 -0.56474 -0.55230 -0.54384 -0.52377 -0.51444 -0.50186 -0.49150 -0.46871 -0.46771 -0.45449 -0.44991 -0.43873 -0.43568 -0.42636 -0.41752 -0.41721 -0.40985 -0.40140 -0.39533 -0.39272 -0.38622 -0.37969 -0.37600 -0.37077 -0.36778 -0.36419 -0.36025 -0.35314 -0.34957 -0.34580 -0.33837 -0.33290 -0.32852 -0.32233 -0.32058 -0.31131 -0.30969 -0.30472 -0.30303 -0.29417 -0.28752 -0.28523 -0.27731 -0.27361 -0.27257 -0.26525 -0.25610 -0.24963 -0.24675 -0.24083 -0.22035 -0.21360 -0.18037 -0.03204 -0.03145 -0.01217 0.03595 0.05520 0.05874 0.06198 0.06529 0.07530 0.08381 0.08987 0.09235 0.09606 0.10093 0.10680 0.11158 0.11708 0.11746 0.12140 0.12326 0.12858 0.13077 0.13338 0.13596 0.14482 0.14545 0.14885 0.15325 0.15670 0.15941 0.16186 0.16880 0.17029 0.17332 0.17892 0.18176 0.18535 0.18930 0.19096 0.19236 0.20272 0.20608 0.20798 0.21242 0.21402 0.22217 0.22371 0.22597 0.22902 0.22991 0.23831 0.24576 0.24929 0.25972 0.26268 0.26868 0.27489 0.27957 0.28251 0.28385 0.28953 0.29061 0.30077 0.30482 0.31168 0.31827 0.31978 0.32325 0.32596 0.32967 0.33663 0.33787 0.34253 0.34529 0.35819 0.36504 0.36866 0.36906 0.37570 0.38343 0.38533 0.39051 0.39367 0.39461 0.40590 0.40756 0.41088 0.41394 0.42236 0.42486 0.43062 0.43775 0.44039 0.44833 0.45233 0.45595 0.45888 0.46423 0.47123 0.47341 0.47593 0.48716 0.49299 0.50720 0.51188 0.52399 0.52694 0.53712 0.54100 0.54681 0.55048 0.55545 0.56244 0.56712 0.57951 0.58971 0.60757 0.62072 0.63673 0.64070 0.65230 0.66731 0.67978 0.68338 0.69937 0.70848 0.72457 0.73322 0.74003 0.75793 0.76660 0.78029 0.78363 0.79745 0.81128 0.82437 0.83203 0.83956 0.86510 0.86679 0.87303 0.88879 0.90364 0.90458 0.91223 0.93653 0.93997 0.95025 0.96837 0.96902 0.98594 0.99985 1.00541 1.01608 1.02115 1.02933 1.03835 1.04909 1.05807 1.06278 1.06874 1.08781 1.09090 1.09592 1.10651 1.11160 1.12110 1.13560 1.15226 1.15930 1.16998 1.18231 1.18464 1.19394 1.20777 1.22718 1.23439 1.24028 1.24660 1.25158 1.28429 1.29519 1.31376 1.32249 1.36346 1.38365 1.39060 1.41889 1.44552 1.48261 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0.00027 -0.00025 0.00219 0.00780 -0.01069 0.01451 0.00099 -0.00364 -0.00024 -0.01722 0.00165 0.01879 -0.00301 0.01400 0.00624 -0.00154 0.00013 0.00287 -0.02038 -0.02353 -0.01687 -0.02794 0.00191 -0.01804 0.01091 0.03079 -0.04809 0.00901 0.06665 -0.08728 0.10549 0.00248 -0.00865 0.04602 -0.00006 0.00768 -0.00422 -0.01603 0.03402 0.02111 -0.00018 -0.05924 -0.01900 0.01006 -0.00033 0.00542 -0.00218 -0.05470 0.00786 -0.02760 0.04821 0.05061 -0.00055 0.00569 0.00316 -0.01453 -0.00210 0.00071 -0.00045 0.00042 0.00388 -0.00021 -0.00562 -0.01133 -0.14523 -0.01822 0.04676 0.04472 0.04750 0.02907 0.16803 0.18458 -0.48333 -0.38386 -0.06335 0.25142 0.07136 0.02160 0.10471 0.21319 0.07522 -0.02486 -0.16557 -0.07518 -0.13486 -0.17156 0.33366 0.80436 0.81007 0.04733 -0.07410 0.66110 -0.64424 -0.50144 0.11354 -0.44019 0.09345 0.08407 -0.33217 0.31674 -0.20859 0.57811 0.15873 0.28417 0.13463 0.17383 0.10841 0.15424 -0.01887 -0.01620 -0.12894 0.23450 -0.28751 -0.13594 0.01862 -0.01492 0.14232 -0.32432 0.41963 -0.20178 -0.23887 0.37407 0.13135 0.17322 -0.35551 0.54572 0.07244 -0.29524 0.41015 -0.43905 -0.48445 0.32378 0.16195 -0.12957 -0.27753 0.24145 -0.41334 0.04186 -0.37068 -0.43830 0.26091 0.05254 -0.60820 -0.82084 -0.37077 0.42679 -0.30493 0.15627 -0.14417 0.24042 -0.47597 0.19125 0.29719 -0.09052 -0.14731 0.31146 0.46764 -0.21541 0.32942 0.14005 -0.12723 0.34873 -0.69755 -0.11033 0.20936 -0.09399 -0.05547 -0.12627 -0.16773 0.01222 0.07414 0.22153 -0.01464 -0.07399 0.24184 -0.58097 -0.05146 0.22364 0.21291 -0.06855 -0.05363 0.02001 0.21313 -0.22585 0.14069 -0.30281 0.05615 0.14328 0.15072 -0.41685 0.04243 -0.19332 0.03792 0.14155 0.14433 0.30869 0.16598 0.11798 0.08962 -0.01496 1.55630 0.00163 -0.26671 -0.18051 -0.13086 0.12941 -0.08999 -0.26060 0.08191 -0.05784 -0.18512 0.28186 0.05961 0.17792 0.02321 0.36915 0.01723 -0.37103 0.55925 -0.26913 0.09880 1.08846 -0.55417 -1.06378 0.28897 -1.03932 0.93008 0.35540 0.65059 0.01926 -0.07250 -0.47470 -0.55180 -0.38570 -0.26023 1.01929 -0.38754 -0.61436 -0.30809 0.48536 -0.41303 0.18192 -0.21709 0.02771 -0.04629 -0.44026 0.26920 -0.05355 0.04297 0.00300 -0.04904 0.15913 -0.02100 -0.16354 -0.00406 0.08332 -0.04326 -0.27219 -0.00750 -0.00247 0.01241 -0.12412 0.01485 -0.02984 -0.01854 0.01116 0.00616 0.01695 -0.00028 -0.00952 0.00335 -0.00155 -0.00608 -0.00035 0.00670 -0.00892 0.01595 -0.06266 0.02233 0.01172 0.05060 -0.00007 -0.00021 -0.00667 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 C 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 2.4158 -3.9201 -0.6682 4.6529 -173.3805 -161.2879 -156.8184 37.9782 4.3585 -1.9171 -9.5516 2.5410 7.0106 37.9782 4.3585 -1.9171 154.6501 -44.3782 -4.3258 157.2476 -89.5729 -21.7267 -9.7828 -10.5349 -8.8778 25.1504 -13007.8458 -2975.2654 -996.6542 1336.0468 143.8183 387.9759 -85.9189 -56.8992 -57.0597 -2786.3053 -2347.4663 -678.9186 -119.0696 64.4941 1.6002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 AuxInfo=1/0/N:14,26,17,24,15,21,11,8,12,9,23,18,19,20,13,25,16,10,7,6,5,22,4,2,3,1/CRV:4.3,6.3,11.3,14.3,16.3,17.3,22.3,24.1/rA:56OO1OCCCCCCCCCCCCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s4;s7;s6s8;s9s10;s6;s4;s7;s10;s15;s13;s1s13;s16s17;s16;s1s2s18;s20;s21;s3s23s24;s3;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s21;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4115963 0.0881486 0.0788306 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= 303 303 304 304 304 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 19524 LenP2D= 60408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.08D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 300 301 302 303 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1118.09755556694 -1118.16033226619 -0.062776699252 -1118.47633180826 -0.315999542068 -1117.31017334572 1.166158462535 -1118.48922718802 -1.179053842299 -1118.61384141473 -0.124614226706 -1118.61622912666 -0.002387711935 -1118.61661793660 -0.000388809939 -1118.61671782467 -0.000099888075 -1118.61673173211 -0.000013907434 -1118.61701958054 -0.000287848429 -1118.61703674903 -0.000017168490 -1118.61703527326 0.000001475766 -1118.61703698650 -0.000001713244 -1118.61703704312 -0.000000056611 -1118.61703704512 -0.000000002003 -1118.61703704528 -0.000000000164 -1118.61703704525 0.000000000034 -1118.61703704539 -0.000000000143 -1118.61703705 19 1.114033078108e+03 -7.415934981658e+03 2.777445736439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 402653184 MDV= 402442843 LenX= 402442843 LenY= 402340002 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. 9.50452739e-01 -1.54228347e+00 -2.62872441e-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 8 8 8 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 1 1 0.000417391 0.005652011 -0.008336595 -0.029736183 0.048824757 0.041267201 0.012211411 -0.001472721 0.000645430 -0.003208112 0.000221825 -0.005009366 0.002347049 -0.004982435 -0.005494460 0.000353663 -0.000846486 0.003089432 0.001190991 -0.002708518 0.000625481 0.003907294 -0.003392895 0.008293397 -0.000321023 0.000275908 -0.009233662 -0.003834982 -0.004219458 0.003492426 -0.001304994 0.001076246 0.004302172 -0.000446353 0.011433915 -0.001514861 -0.000702914 -0.007112990 -0.000610914 -0.001667534 -0.001080010 0.001665349 0.000380648 -0.003026408 -0.001511409 -0.004194637 -0.001801287 0.003055774 0.002332283 -0.012483108 0.000237306 0.000014007 -0.011062027 0.009085752 0.002407876 0.003081519 -0.014210923 0.003771709 -0.005003538 0.000836325 -0.003514546 0.005195870 -0.000594406 0.015400046 -0.027717324 -0.021408117 -0.007174489 0.006221468 -0.000274623 -0.000078522 0.004542079 0.000288677 0.006404254 -0.012007101 -0.000576465 0.010135294 -0.008932113 0.000333989 0.000155922 0.003865971 -0.000067078 -0.002977607 -0.002721144 -0.000350465 0.000551314 0.001134141 0.004930682 -0.000793169 0.000904548 -0.000232799 0.000406839 -0.001642464 0.001871234 0.007456319 -0.005480072 -0.001874925 -0.000330481 -0.001401943 0.000502550 0.000879132 -0.002742934 -0.005821865 -0.002576655 -0.001200384 -0.002766495 -0.000876552 0.000268474 0.002736123 -0.000347628 -0.000593460 0.001643252 -0.000410793 0.001693097 -0.000246367 0.005533664 0.004493263 0.001046982 0.004871440 -0.002591624 -0.003016887 -0.004125672 -0.005299058 0.003313634 -0.005449990 0.005083237 -0.004290457 -0.000541800 -0.002178495 -0.001509842 0.000308817 0.001727096 -0.000079132 -0.002242822 -0.001087668 0.000369813 0.000458408 0.001967071 -0.000986832 -0.000973607 0.002282490 -0.002815079 -0.000720417 0.003576438 -0.000642613 -0.008402758 -0.004192018 0.002049021 0.002879946 -0.004170364 -0.003191019 -0.003004522 0.001818667 -0.000415601 0.003969126 -0.002670517 0.000467248 0.001985793 0.007175622 0.000437739 -0.001849088 0.007576386 0.005458638 -0.001424835 0.007773647 -0.005264579 0.002502050 0.007954817 0.000302210 0.048824757 0.007478643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1118.63831657394 -1118.63834240252 -0.000025828584 -1118.63834184214 0.000000560380 -1118.63834454605 -0.000002703907 -1118.63860387842 -0.000259332373 -1118.63860983504 -0.000005956621 -1118.63857966462 0.000030170426 -1118.63861708439 -0.000037419772 -1118.63861865574 -0.000001571349 -1118.63861865895 -0.000000003210 -1118.63861865911 -0.000000000169 -1118.63861865911 0.000000000007 -1118.63861866 12 1.112934879583e+03 -7.335868941945e+03 2.737935757656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 402653184 MDV= 402442843 LenX= 402442843 LenY= 402340002 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801257 -18.788486 -18.757572 -10.025824 -9.962042 -9.958471 -9.949372 -9.927442 -9.922867 -9.917515 -9.913288 -9.910191 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15.954432 15.957088 15.953782 15.954200 15.957632 15.957160 15.954097 15.956792 15.956520 15.956493 15.957079 15.957022 15.956927 15.952942 15.955544 2.469540 2.537969 2.734149 1.299752 1.438362 1.464953 1.481262 1.371205 1.439580 1.598818 1.489861 1.641084 1.515403 1.543759 1.572621 1.503161 1.419991 1.420871 1.403827 1.388757 1.378529 1.383232 1.799606 1.335844 1.201348 1.270086 1.297709 1.178851 1.325673 1.255339 1.152594 1.071508 1.151756 1.382129 1.132883 1.079918 1.248207 1.184810 1.484682 1.250322 1.313876 1.182626 1.106900 1.712867 1.350767 1.176734 1.259774 1.321819 1.356041 1.251981 1.657712 1.367687 1.310147 1.383602 1.382706 1.218737 1.342314 1.443385 1.631441 1.439074 1.577049 1.687774 1.418842 1.424740 1.527385 1.659499 2.110728 2.363563 1.179947 1.662164 2.237336 1.355996 1.620202 1.896143 1.878671 1.098052 1.105920 1.077050 1.222608 1.233588 1.085744 1.234879 1.300726 1.426535 1.423880 1.302452 1.463971 1.181944 1.211952 1.232671 1.159042 1.348670 1.168761 1.284361 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2.523444 2.451122 2.537592 2.641616 2.652147 2.666914 2.707253 2.945665 2.769799 2.834028 2.749468 2.872827 2.820897 2.999573 2.838400 2.856956 2.932418 2.980652 2.888454 2.875830 2.908279 2.807849 2.556007 2.899031 2.883364 2.821809 2.902306 2.708240 2.904194 2.958650 2.809876 2.760812 2.819010 2.823386 2.794208 2.915867 2.755922 2.754312 2.869882 2.749364 2.805853 2.796977 2.802758 2.814545 2.900901 2.742094 2.903277 2.941917 2.781457 3.015172 2.926447 2.832337 2.890497 3.013207 2.998796 2.938259 3.066601 3.223564 3.251333 4.968113 4.763775 4.153603 5.075358 57.410918 57.407630 57.415448 57.390813 57.414073 57.409721 57.407608 57.405325 57.407897 57.407290 57.402975 57.407376 57.397635 57.398465 57.385697 57.377065 57.393756 57.394591 57.398127 57.399577 57.396172 57.388342 57.385159 105.848514 105.841893 105.841517 1.112934879583D+03 PT14213.500S Thu Nov 2 12:27:10 2017 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 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 C 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13240 0.85925 0.95681 0.87100 1.21590 1.13959 1.07210 0.40520 0.32506 0.21285 1.13245 0.85921 0.97678 0.82208 1.02736 1.13694 1.24705 0.32065 0.26551 0.38955 1.13228 0.85939 0.94328 0.89092 1.06390 1.07383 1.31354 0.26639 0.23958 0.47922 1.17436 0.81386 0.72086 0.52217 0.85942 0.85315 0.86262 -0.03886 -0.12095 -0.05468 1.17434 0.81389 0.71737 0.64137 0.86880 0.88813 0.85735 0.03782 0.15173 0.06582 1.17435 0.81394 0.72237 0.59434 0.86059 0.89381 0.85882 0.05549 0.10888 0.06701 1.17431 0.81398 0.71922 0.58964 0.86875 0.86299 0.89183 0.02017 0.01626 0.11454 1.17426 0.81414 0.72085 0.63514 0.87907 0.91367 0.87967 0.12938 0.23754 0.11840 1.17428 0.81400 0.71882 0.68181 0.88721 0.88892 0.88855 0.13395 0.17046 0.17883 1.17426 0.81390 0.71696 0.60889 0.87677 0.87417 0.89078 0.01941 0.07932 0.15799 1.17427 0.81411 0.72159 0.63570 0.88941 0.88204 0.89758 0.13218 0.15529 0.20823 1.17427 0.81411 0.72080 0.63860 0.88904 0.89187 0.88677 0.15050 0.16486 0.15086 1.17429 0.81402 0.72251 0.58661 0.89063 0.90218 0.83929 0.08683 0.14177 0.00009 1.17422 0.81412 0.72504 0.74252 0.91090 0.90848 0.90610 0.23056 0.22778 0.22704 1.17425 0.81414 0.71831 0.66378 0.86566 0.90482 0.90322 0.05419 0.21202 0.18055 1.17430 0.81375 0.74698 0.44128 0.90303 0.92008 0.79375 -0.11816 -0.13236 0.21965 1.17422 0.81413 0.71972 0.66783 0.89219 0.88025 0.91704 0.16327 0.14293 0.23081 1.17419 0.81415 0.72277 0.67397 0.93047 0.86665 0.91003 0.22970 0.10115 0.16712 1.17439 0.81405 0.74650 0.63691 0.93426 0.75053 0.91429 0.19250 0.09329 0.11866 1.17435 0.81375 0.75368 0.40904 0.93026 0.90984 0.76154 -0.20853 -0.07488 0.20808 1.17433 0.81395 0.74842 0.55634 0.93118 0.93810 0.76748 0.09155 0.09159 0.24114 1.17458 0.81394 0.80643 0.22881 0.76514 0.90947 0.79912 0.12975 0.11215 0.08467 1.17427 0.81395 0.74414 0.57650 0.94258 0.91412 0.79993 0.16926 0.18413 0.25296 1.17425 0.81405 0.74182 0.53691 0.91714 0.93335 0.81476 0.05094 0.16408 0.28815 1.17442 0.81393 0.77720 0.30144 0.77900 0.96200 0.81232 -0.03257 -0.11625 0.19782 1.17432 0.81428 0.75145 0.67840 0.94989 0.73158 0.97147 0.21337 0.06981 0.18420 0.51843 0.26063 0.51586 0.24667 0.51473 0.27520 0.51689 0.26610 0.51782 0.25809 0.51927 0.28728 0.51558 0.27426 0.51260 0.25529 0.51699 0.27543 0.51849 0.26367 0.51318 0.25306 0.51847 0.28162 0.51569 0.22324 0.51522 0.25528 0.51699 0.26266 0.52036 0.25169 0.51623 0.27910 0.51575 0.26412 0.51133 0.26434 0.51320 0.26160 0.50595 0.23636 0.50674 0.23437 0.51765 0.25533 0.51803 0.25669 0.52122 0.24224 0.51614 0.21783 0.52037 0.23331 0.51740 0.26152 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0.27500 0.51455 0.28276 0.51514 0.26453 0.51136 0.26706 0.51365 0.25989 0.50592 0.24383 0.50933 0.22327 0.51468 0.26409 0.51635 0.24995 0.51892 0.24630 0.51264 0.23083 0.51600 0.24459 0.51196 0.26911 0.51196 0.26883 0.51320 0.24336 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 O O O 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 H H -0.206997 -0.200176 -0.268185 0.365026 -0.198666 -0.125808 -0.058604 -0.494616 -0.520087 -0.209187 -0.506083 -0.474113 -0.173991 -0.835487 -0.485434 0.236082 -0.591343 -0.582180 -0.353386 0.314895 -0.367960 0.178082 -0.558357 -0.408510 0.321516 -0.535946 0.213562 0.222336 0.201297 0.207963 0.222149 0.215573 0.199931 0.220073 0.201877 0.227521 0.228707 0.192123 0.275179 0.223057 0.220855 0.211370 0.202692 0.220327 0.221577 0.226461 0.250249 0.267401 0.221238 0.233704 0.234778 0.256535 0.239411 0.218928 0.219208 0.243432 0.00000 1.75722286e+00 -9.98192619e-01 -1.85344318e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4664 -2.5372 -0.4711 5.1583 -201.7001 -152.3039 -157.0945 36.3541 2.9500 -0.6343 -31.3339 18.0622 13.2717 36.3541 2.9500 -0.6343 423.1316 5.4387 -0.0284 137.7877 -101.8711 -28.9937 -3.8217 -2.5038 -0.2437 13.5214 -16353.0908 -2694.1898 -958.7100 1814.5015 278.5150 250.0927 4.3454 0.4403 3.0055 -2848.0794 -2595.6046 -632.4716 -96.3290 29.8042 -11.8758 0 -1118.6386187 8.426E-9 2.262E-5 -23.2959939,13.4288372,9.8671567,27.0283934,2.1932533,-0.4716127 C01 [X(C23H30O3)] 1.7572229 -0.9981926 -0.1853443 @ -0.000013604 0.000064524 -0.000048914 -0.000051204 0.000044326 0.000012901 0.000023573 -0.000019960 -0.000001207 0.000002310 0.000016662 0.000007860 -0.000022298 0.000013307 -0.000016065 -0.000021715 -0.000050881 -0.000047191 0.000027888 0.000010403 -0.000001024 -0.000014693 -0.000037350 0.000060093 -0.000003296 -0.000002286 0.000018774 -0.000007578 -0.000018817 0.000021589 0.000028623 0.000011942 0.000026830 -0.000001775 0.000020898 -0.000017130 0.000066040 0.000090872 -0.000058853 -0.000021699 0.000021355 0.000017301 -0.000022680 -0.000003064 -0.000005844 -0.000020932 -0.000031283 0.000027406 0.000013788 -0.000024214 -0.000009666 -0.000053532 0.000010303 0.000025008 0.000028635 -0.000050544 0.000026124 -0.000022986 -0.000013751 -0.000006921 0.000001462 0.000023774 -0.000003019 0.000023552 -0.000029132 0.000043958 0.000035780 -0.000006181 0.000004780 0.000004394 0.000013789 0.000002169 0.000026307 -0.000043770 0.000007678 0.000000775 -0.000024788 0.000015338 0.000007807 0.000015646 -0.000021759 0.000019755 0.000023123 -0.000016217 0.000000999 0.000003205 -0.000002366 0.000014873 0.000003785 0.000006368 -0.000007988 0.000008237 -0.000010632 -0.000015009 0.000023541 0.000004079 -0.000008609 -0.000013656 0.000003331 -0.000012721 -0.000017616 -0.000006111 -0.000030417 -0.000015182 -0.000015536 0.000001195 0.000004342 -0.000010455 -0.000003305 -0.000000781 0.000002656 0.000003162 0.000023569 0.000004134 0.000020502 0.000000346 -0.000051634 0.000010632 -0.000007528 -0.000024250 -0.000023788 -0.000006603 -0.000003537 -0.000027264 0.000038696 0.000003066 -0.000003051 -0.000014440 0.000000253 0.000005619 -0.000011873 -0.000003502 -0.000004375 -0.000015046 -0.000001587 -0.000007854 -0.000004681 -0.000005322 0.000030348 -0.000027387 0.000000974 0.000010984 0.000003794 0.000011686 -0.000024311 -0.000003641 -0.000014847 0.000014235 0.000012655 -0.000001688 -0.000013695 0.000002127 0.000008209 0.000007344 -0.000015392 0.000001956 0.000014563 0.000009922 0.000013377 0.000003611 0.000001819 0.000025029 0.000004572 0.000003045 -0.000007938 0.000007056 -0.000010159 0.000010289 324.2442999999998 AuxInfo=1/0/N:14,26,17,24,15,21,11,8,12,9,23,18,19,20,13,25,16,10,7,6,5,22,4,2,3,1/CRV:4.3,6.3,11.3,14.3,16.3,17.3,22.3,24.1/rA:56OO1OCCCCCCCCCCCCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s4;s7;s6s8;s9s10;s6;s4;s7;s10;s15;s13;s1s13;s16s17;s16;s1s2s18;s20;s21;s3s23s24;s3;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s21;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000199409 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C23H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.2442999999998 0 1 AuxInfo=1/0/N:14,26,17,24,15,21,11,8,12,9,23,18,19,20,13,25,16,10,7,6,5,22,4,2,3,1/CRV:4.3,6.3,11.3,14.3,16.3,17.3,22.3,24.1/rA:56OO1OCCCCCCCCCCCCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s4;s7;s6s8;s9s10;s6;s4;s7;s10;s15;s13;s1s13;s16s17;s16;s1s2s18;s20;s21;s3s23s24;s3;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s21;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10595.inp" -scrdir="/scratch/" chk=000199409-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000199409 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000092 0.000030 0.028111 0.008899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.903771e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2366.3596769002 320 744 320 96 96 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 56 56 56 1.00e+00 60 F C23H30O3 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 0 324.2442999999998 AuxInfo=1/0/N:14,26,17,24,15,21,11,8,12,9,23,18,19,20,13,25,16,10,7,6,5,22,4,2,3,1/CRV:4.3,6.3,11.3,14.3,16.3,17.3,22.3,24.1/rA:56OO1OCCCCCCCCCCCCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s4;s7;s6s8;s9s10;s6;s4;s7;s10;s15;s13;s1s13;s16s17;s16;s1s2s18;s20;s21;s3s23s24;s3;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s21;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4115963 0.0881486 0.0788306 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= 23436 NPrTT= 118006 LenC2= 19524 LenP2D= 60408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.08D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 299 300 301 302 302 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1118.13916414915 -1118.16447021056 -0.025306061413 -1118.45466371690 -0.290193506339 -1117.27490459507 1.179759121832 -1118.52142796175 -1.246523366683 -1118.63408502546 -0.112657063710 -1118.63800657853 -0.003921553067 -1118.63844113955 -0.000434561023 -1118.63850519839 -0.000064058845 -1118.63864351000 -0.000138311610 -1118.63865863490 -0.000015124896 -1118.63865080959 0.000007825309 -1118.63866097509 -0.000010165499 -1118.63866140550 -0.000000430405 -1118.63866141201 -0.000000006514 -1118.63866141245 -0.000000000441 -1118.63866141244 0.000000000012 -1118.63866141249 -0.000000000053 -1118.63866141 18 1.112934687873e+03 -7.335868718799e+03 2.737935692613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330238 IEndB= 330238 NGot= 402653184 MDV= 402442307 LenX= 402442307 LenY= 402339466 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652300 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= 720000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 3.93D+02 1.10D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 1.46D+02 3.12D+00. 168 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 5.27D-01 4.78D-02. 168 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 2.75D-04 1.74D-03. 87 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 1.89D-08 8.54D-06. 6 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 1.83D-12 1.01D-07. 3 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 2.79D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 768 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.433 -7.810 239.538 4.224 -2.429 181.420 489.156 3.098 434.475 14.592 0.649 328.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14200.300S Thu Nov 2 13:26:39 2017 -18.80126 -18.78849 -18.75757 -10.02582 -9.96204 -9.95847 -9.94937 -9.92744 -9.92287 -9.91752 -9.91329 -9.91019 -9.90587 -9.90315 -9.90209 -9.90171 -9.90126 -9.90103 -9.89977 -9.89836 -9.89736 -9.89698 -9.89524 -9.89420 -9.89409 -9.89123 -1.00140 -0.96350 -0.93717 -0.79535 -0.78025 -0.75104 -0.72925 -0.71674 -0.69582 -0.68237 -0.67032 -0.66706 -0.64625 -0.63854 -0.61687 -0.60031 -0.57116 -0.56220 -0.55115 -0.54366 -0.52427 -0.51601 -0.50278 -0.49330 -0.47002 -0.46766 -0.45142 -0.44683 -0.43890 -0.43498 -0.42354 -0.41704 -0.41029 -0.40825 -0.40111 -0.39618 -0.39207 -0.38836 -0.38039 -0.37441 -0.37146 -0.36647 -0.36493 -0.36061 -0.35565 -0.34580 -0.34565 -0.33433 -0.33385 -0.32867 -0.32233 -0.32026 -0.31621 -0.31121 -0.30616 -0.30431 -0.29941 -0.29163 -0.28736 -0.28163 -0.27674 -0.27382 -0.26589 -0.25780 -0.25239 -0.24998 -0.24988 -0.22062 -0.21497 -0.18459 -0.04430 -0.03574 -0.01980 0.03354 0.04594 0.05331 0.06163 0.06237 0.07469 0.08135 0.08908 0.09107 0.09377 0.09785 0.10521 0.10780 0.10946 0.11343 0.11768 0.11857 0.12519 0.12690 0.12988 0.13620 0.13992 0.14343 0.14377 0.14962 0.15219 0.15385 0.15631 0.16333 0.16607 0.16884 0.17073 0.17525 0.17555 0.18356 0.18460 0.18680 0.18926 0.19184 0.19763 0.20235 0.20927 0.21160 0.21503 0.21723 0.21887 0.22793 0.23230 0.23263 0.23973 0.24716 0.25698 0.26200 0.26605 0.26635 0.27345 0.27845 0.28228 0.28304 0.28758 0.29670 0.30387 0.30909 0.31104 0.31475 0.31650 0.32079 0.32399 0.33118 0.33527 0.33645 0.34686 0.35505 0.35795 0.36399 0.36840 0.37105 0.37632 0.37867 0.38512 0.39246 0.39345 0.40153 0.40704 0.40788 0.41310 0.41664 0.41864 0.42688 0.43440 0.43611 0.44165 0.44428 0.45083 0.45638 0.46102 0.46761 0.47347 0.47418 0.48614 0.49706 0.49911 0.50368 0.51166 0.52468 0.53202 0.53588 0.53966 0.54807 0.56188 0.56275 0.57814 0.58805 0.59758 0.61257 0.62223 0.63353 0.63727 0.66303 0.67406 0.68172 0.69748 0.70717 0.71075 0.74542 0.74753 0.76242 0.76599 0.77463 0.78975 0.79624 0.80204 0.82157 0.82741 0.84480 0.86620 0.86832 0.87566 0.87943 0.89902 0.90467 0.90736 0.92243 0.93388 0.94496 0.95938 0.96038 0.97878 0.98860 0.99660 1.00308 1.01853 1.02401 1.03713 1.04370 1.05150 1.05379 1.06986 1.07399 1.08781 1.09610 1.10086 1.10738 1.12219 1.13150 1.14540 1.15280 1.16220 1.17727 1.18548 1.19217 1.19303 1.20329 1.22125 1.23094 1.23240 1.23912 1.25847 1.27914 1.29681 1.31079 1.32876 1.34388 1.37394 1.38887 1.44508 1.47213 1.47822 1.50902 1.57229 1.58682 1.65996 1.72244 1.74090 1.80303 22.33227 22.40668 22.48364 22.51410 22.52315 22.55290 22.57653 22.58542 22.59737 22.61915 22.63071 22.64563 22.66893 22.67669 22.69479 22.70150 22.70784 22.71939 22.73718 22.74346 22.75970 22.77764 22.81165 41.50105 41.54574 41.56300 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 O O O 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 H H -0.206993 -0.200175 -0.268184 0.364721 -0.198649 -0.125632 -0.058579 -0.494578 -0.519948 -0.209273 -0.506118 -0.474092 -0.173979 -0.835465 -0.485411 0.236063 -0.591331 -0.582176 -0.353419 0.314881 -0.367946 0.178076 -0.558351 -0.408509 0.321514 -0.535935 0.213565 0.222316 0.201293 0.207960 0.222145 0.215565 0.199923 0.220091 0.201876 0.227521 0.228708 0.192121 0.275170 0.223064 0.220859 0.211373 0.202688 0.220322 0.221578 0.226459 0.250246 0.267401 0.221247 0.233712 0.234784 0.256529 0.239412 0.218924 0.219205 0.243432 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C C C C C C C C C C C C C C C C C -0.206993 -0.200175 -0.268184 0.364721 0.014916 0.096683 0.142714 -0.064473 -0.104460 0.010818 -0.076721 -0.053263 0.101191 -0.180170 -0.062401 0.236063 -0.143293 -0.064529 0.101540 0.314881 -0.133162 0.178076 -0.301822 -0.169098 0.321514 0.145627 0.00000 1.74502498e+00 1.01887475e+00 1.88048215e-01 3.26432531e+02 -7.81040780e+00 2.39538481e+02 4.22409873e+00 -2.42870941e+00 1.81420346e+02 -2.9233 -0.0009 -0.0006 0.0002 6.4102 7.9020 21.3359 38.9171 55.9538 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1124 38.9096 55.9494 69.2046 74.5853 96.3307 99.7533 128.9448 150.6168 169.9140 185.1836 191.1978 203.8536 216.2830 225.4370 235.1793 243.4506 259.6496 266.8972 283.9056 290.7716 319.2194 336.1019 368.4658 384.9639 409.7159 419.0791 451.5730 455.3978 462.5515 491.0492 509.7868 516.2941 529.4865 539.9350 556.5377 565.4396 595.5771 605.5932 631.5818 641.1417 662.5232 710.3020 719.2474 729.7345 750.2468 794.7334 804.1562 814.0503 842.8602 855.0129 868.5819 872.0937 879.2001 892.1887 894.8761 905.0556 914.5268 935.3897 937.9249 951.4274 979.8517 991.0263 1001.0636 1003.3617 1008.6706 1015.6318 1022.6421 1047.0022 1053.7998 1071.3951 1082.2958 1088.2924 1096.2072 1110.3227 1111.6059 1118.6893 1123.8564 1129.7113 1135.1606 1144.6079 1147.7670 1159.8595 1172.2160 1178.2873 1180.6020 1191.4354 1206.5468 1212.7568 1217.2286 1230.3781 1240.9367 1245.7630 1247.6147 1256.4838 1271.7021 1273.8684 1283.7452 1288.5663 1296.0648 1297.7473 1302.9687 1307.6986 1318.0388 1325.5113 1329.2119 1334.2696 1335.5280 1345.2701 1355.0522 1362.6449 1365.5835 1377.6027 1386.4289 1424.9565 1437.2890 1442.1519 1457.0352 1465.6553 1467.8109 1470.2471 1473.2477 1473.7506 1474.5817 1478.7672 1481.2359 1485.8870 1493.1565 1496.3627 1578.1466 1625.3906 1708.6530 2925.1929 2939.9546 2948.2551 2955.7883 2957.6637 2965.8417 2968.7192 2973.8551 2975.9105 2980.5427 2982.8256 2987.0871 2990.0520 2995.7630 3008.9973 3021.6205 3026.2147 3035.2196 3040.1497 3041.9333 3046.2724 3057.1833 3058.7560 3062.3197 3096.4751 3104.4686 3121.6728 3123.6892 3139.1299 3160.6937 6.2084 4.0569 4.1872 5.2746 3.4802 3.4129 3.9060 3.9248 3.3158 3.7664 2.7536 3.3321 2.6978 1.7931 1.8731 1.6369 2.2088 2.1614 1.7680 2.5757 2.8331 2.6387 3.5104 3.2523 2.7632 3.1588 3.2920 3.5832 3.1947 4.0633 3.4010 3.3526 2.6023 3.1558 4.0309 3.4846 2.8454 2.4329 3.8032 3.0875 6.2550 3.9370 5.0196 2.5054 3.1646 2.6367 4.4244 1.4921 2.1399 1.9068 2.5852 2.4863 1.9554 2.3090 1.5896 1.6877 2.2018 2.2396 1.5617 2.0754 3.9632 1.7475 2.0979 3.2473 2.3208 2.1278 2.2319 2.0343 1.9861 2.1986 2.0582 2.5551 2.6559 2.6200 2.0164 1.2660 3.2527 2.5590 1.6767 1.7860 1.5182 1.6736 1.5197 1.5087 1.4695 1.4053 1.5080 1.9055 1.5820 1.5271 1.6349 1.4426 1.7630 1.4585 2.3012 1.3201 1.3732 1.3815 1.3259 1.3099 1.2930 1.3195 1.3624 1.3375 1.3865 1.3439 1.4378 1.3449 1.4840 1.4770 1.6214 1.6866 4.3462 1.1980 2.9745 1.2889 1.0836 1.1225 1.0502 1.0889 1.0750 1.0614 1.0724 1.0797 1.0844 1.0922 1.0830 1.0983 2.3723 7.3281 6.8162 12.5924 1.0795 1.0811 1.0821 1.0332 1.0648 1.0375 1.0828 1.0606 1.0616 1.0631 1.0655 1.0646 1.0696 1.0689 1.0771 1.0948 1.0942 1.1022 1.1017 1.1038 1.0972 1.0992 1.1001 1.0999 1.0955 1.1023 1.0965 1.0906 1.0914 1.0941 0.0013 0.0036 0.0077 0.0149 0.0114 0.0187 0.0229 0.0384 0.0443 0.0641 0.0556 0.0718 0.0661 0.0494 0.0561 0.0533 0.0771 0.0859 0.0742 0.1223 0.1411 0.1584 0.2336 0.2602 0.2413 0.3124 0.3406 0.4305 0.3904 0.5122 0.4832 0.5133 0.4087 0.5213 0.6924 0.6359 0.5360 0.5085 0.8218 0.7256 1.5149 1.0182 1.4921 0.7636 0.9929 0.8744 1.6465 0.5685 0.8355 0.7981 1.1135 1.1052 0.8762 1.0516 0.7455 0.7963 1.0626 1.1036 0.8051 1.0757 2.1137 0.9885 1.2140 1.9173 1.3766 1.2755 1.3565 1.2535 1.2828 1.4385 1.3920 1.7634 1.8533 1.8550 1.4646 0.9217 2.3983 1.9043 1.2608 1.3560 1.1719 1.2990 1.2045 1.2214 1.2021 1.1541 1.2612 1.6343 1.3709 1.3331 1.4582 1.3089 1.6120 1.3376 2.1406 1.2578 1.3129 1.3414 1.2971 1.2964 1.2830 1.3198 1.3727 1.3690 1.4353 1.3990 1.5081 1.4133 1.5823 1.5978 1.7738 1.8531 4.8596 1.3568 3.5586 1.5688 1.3278 1.4040 1.3292 1.3822 1.3691 1.3573 1.3724 1.3832 1.3971 1.4119 1.4088 1.4427 3.1297 10.7532 10.6098 21.6603 5.4424 5.5055 5.5418 5.3182 5.4879 5.3769 5.6225 5.5266 5.5391 5.5642 5.5856 5.5967 5.6342 5.6520 5.7457 5.8891 5.9039 5.9827 5.9995 6.0178 5.9992 6.0530 6.0639 6.0770 6.1889 6.2591 6.2957 6.2697 6.3363 6.4400 1.2183 1.0671 1.5455 1.5702 4.0502 5.7462 1.4905 1.0830 3.4488 0.1914 0.2690 0.6196 2.4904 0.8098 1.1980 0.4747 1.2280 0.3491 0.3711 0.8188 0.6871 2.2117 0.5388 1.2191 1.6583 0.1751 1.8463 2.0455 3.5795 1.0953 1.9196 1.1567 2.2559 2.3084 7.5426 1.9063 1.2715 1.9671 6.9296 11.4259 5.9152 1.3504 2.7551 7.7784 1.3517 2.5779 29.9557 31.4112 2.3937 2.5742 0.6090 2.4263 16.3755 4.2017 1.2605 20.3285 5.7683 0.6826 3.8852 11.6593 85.8590 11.2703 5.4966 31.9105 13.1994 25.6966 24.8346 13.9870 6.4577 2.6167 0.3078 8.7320 41.5660 32.1681 31.1621 0.9423 2.5527 27.8320 15.5050 15.4240 11.1351 3.3725 10.4800 13.9571 27.9750 6.9875 1.6883 18.5084 6.0007 3.8599 9.7074 29.3403 36.5803 8.2634 66.6281 4.5234 8.0695 0.7994 1.3019 1.0216 6.4641 1.5819 0.2833 1.5125 1.2316 2.6135 0.3914 0.8795 3.6399 1.3553 1.0052 0.9532 8.7917 17.7062 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