Gaussian 09 GINC-KIMIK2159 CBGUSER 000150992 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 344.23239999999976 0 1 AuxInfo=1/0/N:22,23,17,19,16,24,20,12,25,11,27,13,18,26,8,7,14,21,9,15,6,10,4,5,2,3,1/CRV:9.3,13.3,14.3,18.3,24.1,26.1/rA:59OOO1OO1CCCCCCCCCCCCC3CCC3CCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s7;s10s12;s2s9s11;s9;s8;s6;s15;s16s18;s15;s3s10;s13;s15;s20;s18;s5s24s25;s4s21;s7;s8;s9;s11;s11;s12;s12;s13;s14;s16;s16;s17;s17;s17;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s1;s2;s24;s24;s25;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3177.inp" -scrdir="/scratch/" chk=000150992.chk nprocshared=12 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 000150992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 16 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 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 22 22 22 23 23 23 24 24 24 25 25 27 27 10 52 14 53 21 27 59 26 7 10 11 17 8 12 28 9 16 29 14 15 30 13 21 14 31 32 13 33 34 22 35 36 18 20 23 19 37 38 39 40 41 19 25 42 43 24 44 45 27 46 47 48 49 50 51 26 54 55 26 56 57 58 1.4232 0.97 1.4269 0.9724 1.2302 1.412 0.9724 1.229 1.5441 1.5545 1.5333 1.5538 1.534 1.5295 1.1005 1.5663 1.5336 1.0952 1.5635 1.5926 1.1025 1.5564 1.5012 1.5432 1.0981 1.0952 1.5497 1.0965 1.0954 1.5265 1.0979 1.0938 1.5387 1.5576 1.5461 1.5203 1.096 1.0977 1.0943 1.0947 1.093 1.5088 1.3439 1.097 1.0971 1.5213 1.0987 1.0953 1.5139 1.0946 1.0946 1.0956 1.0942 1.095 1.0964 1.5027 1.0957 1.0946 1.4787 1.085 1.092 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A120 A121 A122 A123 10 14 27 7 7 7 10 10 11 6 6 6 8 8 12 7 7 7 9 9 16 8 8 8 14 14 15 1 1 1 6 6 13 6 6 6 14 14 31 7 7 7 13 13 33 10 10 10 12 12 22 2 2 2 9 9 11 9 9 9 18 18 20 8 8 8 19 19 37 6 6 6 39 39 40 15 15 19 16 16 16 18 18 42 15 15 15 24 24 44 3 3 10 13 13 13 46 46 47 15 15 15 49 49 50 20 20 20 26 26 54 18 18 26 5 5 24 4 4 4 21 21 57 1 2 4 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 52 53 59 10 11 17 11 17 17 8 12 28 12 28 28 9 16 29 16 29 29 14 15 30 15 30 30 6 13 21 13 21 21 14 31 32 31 32 32 13 33 34 33 34 34 12 22 35 22 35 35 9 11 36 11 36 36 18 20 23 20 23 23 19 37 38 37 38 38 39 40 41 40 41 41 19 25 25 18 42 43 42 43 43 24 44 45 44 45 45 10 27 27 46 47 48 47 48 48 49 50 51 50 51 51 26 54 55 54 55 55 26 56 56 24 25 25 21 57 58 57 58 58 109.8279 107.6893 107.5285 99.5912 106.7961 113.4907 116.8076 110.4385 109.4683 113.0708 103.9081 109.3146 118.1905 105.6334 106.3907 109.8483 111.0529 108.8036 110.3214 109.5257 107.2303 111.2794 111.9007 106.3973 115.3426 105.6609 105.4772 112.1754 110.093 104.5895 103.5753 114.7769 111.7698 112.6304 110.9028 111.2261 108.4734 108.1232 105.1569 104.9027 110.9388 111.3099 109.9651 112.4952 107.2784 105.6574 114.7276 110.8421 111.7734 106.4227 107.1569 110.306 106.3192 107.0572 113.4943 109.8948 109.522 109.5539 109.6687 111.4831 109.435 108.1758 108.4858 110.9258 110.3517 110.2381 108.4182 109.9349 106.8721 112.6516 111.107 112.8553 107.0982 106.497 106.2145 116.8523 124.4427 118.6969 111.7737 109.7159 108.5858 109.0293 111.4238 106.1509 114.2208 109.3938 110.7227 107.9755 107.2224 107.0211 121.2972 122.4188 116.284 112.2943 110.9363 110.1255 108.444 107.1709 107.6886 112.4155 111.5323 111.5195 107.4129 106.7201 106.926 110.3623 109.1139 111.8653 108.539 108.7889 108.0881 121.4397 121.9231 116.5426 121.9847 120.0047 117.8843 110.6747 108.2873 107.4751 109.3119 111.5822 109.4354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 52 52 52 53 53 53 59 59 59 10 10 10 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 11 11 11 6 6 6 12 12 12 28 28 28 6 6 6 8 8 8 28 28 28 7 7 7 16 16 16 29 29 29 7 7 7 9 9 9 29 29 29 8 8 8 15 15 15 30 30 30 8 8 8 14 14 14 30 30 30 1 1 1 6 6 6 21 21 21 1 1 6 6 13 13 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 10 10 10 12 12 12 35 35 35 9 9 20 20 23 23 9 9 9 18 18 18 23 23 23 9 9 9 18 18 18 20 20 20 8 8 8 37 37 37 38 38 38 15 15 15 25 25 25 15 15 19 19 15 15 15 44 44 44 45 45 45 3 3 3 10 10 10 20 20 54 54 55 55 18 18 56 56 1 1 1 2 2 2 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 10 10 10 14 14 14 27 27 27 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 25 25 25 25 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 26 26 26 26 26 26 26 26 26 26 6 13 21 9 11 36 21 57 58 8 12 28 8 12 28 8 12 28 1 13 21 1 13 21 1 13 21 14 31 32 14 31 32 14 31 32 39 40 41 39 40 41 39 40 41 9 16 29 9 16 29 9 16 29 13 33 34 13 33 34 13 33 34 14 15 30 14 15 30 14 15 30 19 37 38 19 37 38 19 37 38 2 11 36 2 11 36 2 11 36 18 20 23 18 20 23 18 20 23 12 22 35 12 22 35 12 22 35 3 27 3 27 3 27 2 9 36 2 9 36 2 9 36 10 22 35 10 22 35 10 22 35 46 47 48 46 47 48 46 47 48 19 25 19 25 19 25 24 44 45 24 44 45 24 44 45 49 50 51 49 50 51 49 50 51 18 42 43 18 42 43 18 42 43 16 42 43 16 42 43 26 56 26 56 26 54 55 26 54 55 26 54 55 4 57 58 4 57 58 5 25 5 25 5 25 5 24 5 24 -66.6727 48.0987 168.3165 175.856 -60.6905 56.3134 65.3602 -174.8391 -56.7114 175.7529 46.3736 -66.8821 -62.3242 168.2965 55.0408 58.3918 -70.9875 175.7568 76.0015 -42.6885 -164.8073 -38.4384 -157.1284 80.7528 -164.3696 76.9405 -45.1784 57.4512 -64.3313 179.0154 167.7871 46.0045 -70.6487 -65.8 172.4174 55.7642 62.1354 -177.6936 -58.516 -48.7098 71.4612 -169.3613 -178.6671 -58.4961 60.6815 59.7763 -177.9085 -60.1103 -178.5747 -56.2596 61.5387 -59.7293 62.5859 -179.6159 -32.1368 86.5582 -154.0607 -158.3475 -39.6525 79.7286 83.2049 -158.1001 -38.719 -50.38 178.954 64.2391 -173.1282 56.2058 -58.5091 69.066 -61.6 -176.3149 178.6977 58.5242 -59.2954 -59.2621 -179.4356 62.7449 59.9479 -60.2256 -178.0451 167.2844 48.1053 -74.9067 -63.8592 176.9617 53.9497 52.2084 -66.9706 170.0174 -48.7409 -168.8688 70.9636 -177.2904 62.5816 -57.586 66.5375 -53.5904 -173.758 -96.2482 27.3388 148.8615 23.8701 147.4571 -91.0202 147.9725 -88.4405 33.0822 -119.1235 60.9078 117.5299 -62.4389 -0.0322 179.999 -174.4472 -53.0102 70.2065 -51.2982 70.1388 -166.6445 62.2426 -176.3204 -53.1037 4.8522 -120.5811 122.7462 -114.4972 120.0694 3.3967 125.9995 0.5662 -116.1066 -65.5453 55.9867 175.1092 54.7136 176.2457 -64.6318 170.9411 -67.5268 51.5956 47.3781 -133.6734 167.6487 -13.4029 -74.3346 104.6138 163.7066 42.5674 -75.1415 43.5062 -77.633 164.6581 -74.3166 164.5442 46.8353 -52.8325 67.8816 -172.6457 67.684 -171.602 -52.1293 -173.6942 -52.9801 66.4926 56.1057 -64.966 179.4234 177.423 56.3513 -59.2593 -66.0781 172.8502 57.2396 -51.773 69.6962 -173.4691 129.2156 -109.3151 7.5196 -4.6956 178.9622 174.2348 -2.1073 -55.3115 -174.4914 65.9617 66.6095 -52.5704 -172.1173 -178.3813 62.4388 -57.1081 30.5844 -88.5996 150.2167 -149.4472 91.3688 -29.8149 -147.8237 36.2641 -28.2952 155.7926 89.0916 -86.8206 176.8008 -7.2029 -6.6694 169.327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 354 354 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 128934 LenC2= 22136 LenP2D= 68685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.02D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00199 0.00234 0.00271 0.00398 0.00421 0.00486 0.00530 0.00687 0.00705 0.00790 0.00958 0.01076 0.01085 0.01112 0.01253 0.01320 0.01506 0.01719 0.01976 0.02209 0.02370 0.02448 0.02780 0.02944 0.03287 0.03347 0.03484 0.03650 0.03948 0.04080 0.04208 0.04266 0.04349 0.04553 0.04631 0.04710 0.04780 0.04861 0.04960 0.05015 0.05108 0.05180 0.05213 0.05300 0.05336 0.05362 0.05400 0.05479 0.05515 0.05529 0.05625 0.05709 0.05745 0.05948 0.06051 0.06090 0.06202 0.06675 0.06966 0.07080 0.07101 0.07536 0.07632 0.07731 0.07920 0.07928 0.08075 0.08407 0.08488 0.08727 0.09215 0.09447 0.09961 0.10330 0.11274 0.11519 0.11659 0.12308 0.13050 0.13438 0.14358 0.14760 0.15269 0.15502 0.15882 0.15943 0.15989 0.15990 0.15997 0.16001 0.16001 0.16011 0.16040 0.16054 0.16184 0.16343 0.16714 0.17003 0.17468 0.18244 0.18670 0.19304 0.19963 0.21028 0.21723 0.22652 0.23157 0.23753 0.24798 0.24977 0.25487 0.25753 0.26143 0.26641 0.26667 0.26818 0.27519 0.27777 0.28002 0.28333 0.28627 0.28934 0.29042 0.29209 0.29592 0.29907 0.30230 0.31004 0.31460 0.32310 0.33199 0.33424 0.33638 0.33765 0.33815 0.33909 0.33943 0.33975 0.34013 0.34052 0.34084 0.34095 0.34142 0.34165 0.34180 0.34196 0.34201 0.34232 0.34240 0.34258 0.34291 0.34296 0.34304 0.34335 0.34380 0.34449 0.34584 0.34625 0.35102 0.35350 0.36581 0.38603 0.41830 0.45824 0.52490 0.52971 0.53250 0.54450 0.87842 0.90020 RFO step: Lambda=-3.11566496D-07. 1 2 3 0.00139697 0.00000244 0.00000000 0.00000209 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 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 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 2.78950 1.86719 2.79540 1.87378 2.39102 2.73576 1.88827 2.40061 2.94700 3.01990 2.91366 2.93510 2.91729 2.92559 2.10946 2.97202 2.91250 2.10015 2.94627 3.00822 2.10349 2.98270 2.88720 2.93419 2.09037 2.09989 2.97335 2.09013 2.08792 2.91557 2.08906 2.09929 2.92067 2.95703 2.95538 2.91421 2.09049 2.09641 2.08185 2.08696 2.08397 2.86271 2.59463 2.10069 2.08790 2.91316 2.09597 2.07802 2.88289 2.09267 2.08694 2.08767 2.08980 2.08629 2.08627 2.88004 2.08765 2.09691 2.79069 2.07557 2.09327 2.09566 1.91107 1.88889 1.86778 1.72799 1.88542 1.97079 2.02186 1.92231 1.92843 1.97600 1.81242 1.85877 2.10128 1.82992 1.87148 1.90055 1.94362 1.90387 1.94593 1.90291 1.86603 1.88690 1.99174 1.85972 1.99811 1.86408 1.85381 1.93271 1.97349 1.82004 1.79195 1.97276 1.97777 1.94498 1.92266 1.93159 1.89868 1.88940 1.87467 1.82729 1.93564 1.95786 1.93497 1.94033 1.86913 1.84758 1.98535 1.84525 1.98645 1.91527 1.87861 1.91181 1.89098 1.88956 1.97711 1.89405 1.89853 1.93981 1.90343 1.93039 1.88779 1.87635 1.92564 1.92084 1.91719 1.92148 1.91517 1.91728 1.87129 1.96917 1.92970 1.94204 1.86505 1.88022 1.87328 2.06642 2.13492 2.08084 1.94032 1.88736 1.94068 1.91029 1.92036 1.86273 1.98707 1.88460 1.90292 1.89260 1.93190 1.85985 2.13192 2.07355 2.07747 1.96424 1.95025 1.91416 1.87972 1.86602 1.88587 1.95348 1.92371 1.93541 1.89356 1.87213 1.88321 1.95243 1.94221 1.93339 1.89727 1.88170 1.85305 2.17484 2.09545 2.01212 2.13905 2.12015 2.02354 1.94647 1.92010 1.93776 1.91371 1.88663 1.85674 -1.34074 0.65933 2.81536 -3.01293 -0.84835 1.20783 0.11753 2.24495 -1.98764 -3.13797 0.83655 -1.13611 -1.02532 2.94921 0.97654 1.11268 -1.19598 3.11454 1.34712 -0.76425 -2.90125 -0.66254 -2.77391 1.37227 -2.86680 1.30502 -0.83199 0.95023 -1.15893 3.05371 2.86853 0.75937 -1.31117 -1.21349 2.96053 0.88999 1.14363 -3.05211 -0.97212 -0.76992 1.31753 -2.88567 -3.02580 -0.93835 1.14164 1.06418 -3.06622 -1.01076 -3.06171 -0.90892 1.14654 -0.95490 1.19789 -3.02983 -0.58522 1.50266 -2.69136 -2.81871 -0.73084 1.35833 1.37826 -2.81705 -0.72788 -0.99549 3.04284 1.00274 3.13628 0.89143 -1.14867 1.08004 -1.16481 3.07828 3.12436 1.01387 -1.04295 -1.03214 3.14056 1.08374 1.04618 -1.06431 -3.12113 3.09975 0.98647 -1.12381 -0.94220 -3.05547 1.11743 1.10439 -1.00888 -3.11917 -0.70216 -2.78182 1.38069 -2.88937 1.31415 -0.80653 1.34136 -0.73831 -2.85899 -1.65921 0.53476 2.59234 0.42393 2.61791 -1.60770 2.55755 -1.53166 0.52592 -2.78284 0.38276 1.39993 -1.71765 -0.62958 2.53602 -3.11327 -0.98829 1.11946 -0.99013 1.13484 -3.04059 1.04184 -3.11637 -1.00861 0.08816 -2.10515 2.07183 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1.86728 2.79551 1.87386 2.39116 2.73611 1.88842 2.40051 2.94710 3.01900 2.91378 2.93527 2.91729 2.92582 2.10950 2.97213 2.91244 2.10013 2.94615 3.00836 2.10351 2.98250 2.88700 2.93421 2.09045 2.09989 2.97355 2.09013 2.08792 2.91543 2.08907 2.09926 2.92063 2.95694 2.95536 2.91414 2.09052 2.09645 2.08185 2.08698 2.08398 2.86276 2.59451 2.10072 2.08791 2.91335 2.09587 2.07803 2.88315 2.09255 2.08696 2.08770 2.08981 2.08634 2.08630 2.88001 2.08768 2.09692 2.79076 2.07563 2.09322 2.09580 1.91084 1.88881 1.86788 1.72825 1.88527 1.97092 2.02224 1.92199 1.92821 1.97604 1.81258 1.85888 2.10133 1.82961 1.87144 1.90052 1.94355 1.90383 1.94592 1.90301 1.86609 1.88698 1.99170 1.85964 1.99818 1.86404 1.85380 1.93297 1.97350 1.81978 1.79203 1.97267 1.97781 1.94518 1.92259 1.93159 1.89858 1.88940 1.87463 1.82739 1.93582 1.95777 1.93493 1.94009 1.86923 1.84747 1.98566 1.84511 1.98683 1.91493 1.87844 1.91175 1.89096 1.88952 1.97724 1.89407 1.89850 1.93966 1.90351 1.93044 1.88799 1.87647 1.92534 1.92080 1.91720 1.92146 1.91526 1.91729 1.87123 1.96921 1.92961 1.94208 1.86517 1.88011 1.87329 2.06635 2.13505 2.08079 1.94029 1.88742 1.94074 1.91019 1.92036 1.86273 1.98707 1.88486 1.90298 1.89275 1.93155 1.85974 2.13186 2.07353 2.07757 1.96425 1.95005 1.91426 1.87950 1.86643 1.88580 1.95370 1.92373 1.93542 1.89344 1.87211 1.88308 1.95246 1.94199 1.93315 1.89736 1.88184 1.85326 2.17492 2.09547 2.01203 2.13922 2.12022 2.02330 1.94662 1.91978 1.93799 1.91412 1.88601 1.85688 -1.33391 0.66643 2.82233 -3.01150 -0.84681 1.20930 0.11807 2.24589 -1.98658 -3.13856 0.83575 -1.13698 -1.02541 2.94889 0.97617 1.11227 -1.19661 3.11385 1.34690 -0.76465 -2.90169 -0.66290 -2.77444 1.37170 -2.86687 1.30477 -0.83228 0.95003 -1.15908 3.05365 2.86875 0.75964 -1.31081 -1.21360 2.96047 0.89002 1.14207 -3.05354 -0.97359 -0.77168 1.31589 -2.88734 -3.02763 -0.94006 1.13990 1.06437 -3.06612 -1.01066 -3.06120 -0.90850 1.14696 -0.95467 1.19803 -3.02969 -0.58348 1.50450 -2.68933 -2.81721 -0.72923 1.36012 1.38017 -2.81503 -0.72568 -0.99538 3.04282 1.00281 3.13652 0.89153 -1.14848 1.08015 -1.16483 3.07834 3.12446 1.01387 -1.04287 -1.03214 3.14046 1.08371 1.04633 -1.06425 -3.12100 3.09936 0.98607 -1.12428 -0.94252 -3.05581 1.11703 1.10407 -1.00922 -3.11957 -0.70244 -2.78231 1.38049 -2.88980 1.31352 -0.80687 1.34095 -0.73892 -2.85931 -1.65824 0.53635 2.59381 0.42527 2.61986 -1.60587 2.55884 -1.52976 0.52770 -2.78244 0.38234 1.40024 -1.71817 -0.62933 2.53544 -3.11289 -0.98792 1.11993 -0.98978 1.13519 -3.04015 1.04209 -3.11612 -1.00827 0.08639 -2.10748 2.06969 -2.00219 2.08713 -0.01888 2.20394 0.01006 -2.09595 -1.18453 0.93260 3.02325 0.93418 3.05131 -1.14123 3.06052 -1.10554 0.98510 0.71894 -2.47095 2.80807 -0.38181 -1.39596 1.69733 2.98135 0.87843 -1.13573 0.86961 -1.23331 3.03572 -1.17835 3.00191 0.98776 -0.92789 1.18117 -3.01791 1.19277 -2.98134 -0.89724 -3.03534 -0.92627 1.15783 1.01166 -1.08571 -3.12540 3.12340 1.02604 -1.01365 -1.10669 3.07912 1.03944 -0.88636 1.19746 -3.04416 2.30199 -1.89737 0.14419 -0.03528 -3.13292 3.05763 -0.04001 -0.95887 -3.08491 1.14111 1.13962 -0.98642 -3.04359 -3.10949 1.04765 -1.00952 -0.09859 -2.22968 2.03624 3.02060 0.88951 -1.12775 -2.66723 0.50587 -0.51574 2.65736 1.48628 -1.62380 -3.13219 -0.02173 -0.03266 3.07780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000017 0.009539 0.001397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.751739e-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 R61 R62 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 22 22 22 23 23 23 24 24 24 25 25 27 27 10 52 14 53 21 27 59 26 7 10 11 17 8 12 28 9 16 29 14 15 30 13 21 14 31 32 13 33 34 22 35 36 18 20 23 19 37 38 39 40 41 19 25 42 43 24 44 45 27 46 47 48 49 50 51 26 54 55 26 56 57 58 1.4761 0.9881 1.4793 0.9916 1.2653 1.4477 0.9992 1.2703 1.5595 1.5981 1.5418 1.5532 1.5438 1.5482 1.1163 1.5727 1.5412 1.1114 1.5591 1.5919 1.1131 1.5784 1.5278 1.5527 1.1062 1.1112 1.5734 1.106 1.1049 1.5429 1.1055 1.1109 1.5456 1.5648 1.5639 1.5421 1.1062 1.1094 1.1017 1.1044 1.1028 1.5149 1.373 1.1116 1.1049 1.5416 1.1091 1.0996 1.5256 1.1074 1.1044 1.1047 1.1059 1.104 1.104 1.5241 1.1047 1.1096 1.4768 1.0983 1.1077 1.109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-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 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 A120 A121 A122 A123 10 14 27 7 7 7 10 10 11 6 6 6 8 8 12 7 7 7 9 9 16 8 8 8 14 14 15 1 1 1 6 6 13 6 6 6 14 14 31 7 7 7 13 13 33 10 10 10 12 12 22 2 2 2 9 9 11 9 9 9 18 18 20 8 8 8 19 19 37 6 6 6 39 39 40 15 15 19 16 16 16 18 18 42 15 15 15 24 24 44 3 3 10 13 13 13 46 46 47 15 15 15 49 49 50 20 20 20 26 26 54 18 18 26 5 5 24 4 4 4 21 21 57 1 2 4 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 52 53 59 10 11 17 11 17 17 8 12 28 12 28 28 9 16 29 16 29 29 14 15 30 15 30 30 6 13 21 13 21 21 14 31 32 31 32 32 13 33 34 33 34 34 12 22 35 22 35 35 9 11 36 11 36 36 18 20 23 20 23 23 19 37 38 37 38 38 39 40 41 40 41 41 19 25 25 18 42 43 42 43 43 24 44 45 44 45 45 10 27 27 46 47 48 47 48 48 49 50 51 50 51 51 26 54 55 54 55 55 26 56 56 24 25 25 21 57 58 57 58 58 109.4964 108.2255 107.0157 99.0064 108.0264 112.9181 115.8442 110.1401 110.4912 113.2165 103.8441 106.4998 120.3944 104.8464 107.2282 108.8935 111.3614 109.0837 111.4936 109.0287 106.9159 108.1111 114.1181 106.5542 114.4833 106.8041 106.2153 110.736 113.0728 104.2809 102.6712 113.031 113.3181 111.439 110.1603 110.6719 108.7864 108.2547 107.4106 104.696 110.9042 112.1773 110.8659 111.1728 107.0931 105.8584 113.7525 105.7248 113.8151 109.7371 107.6364 109.5386 108.3453 108.264 113.2798 108.5208 108.7776 111.1429 109.0584 110.6035 108.1624 107.5069 110.3309 110.0558 109.8467 110.0927 109.7312 109.8521 107.2172 112.8251 110.5635 111.2707 106.8593 107.7289 107.3313 118.3972 122.3218 119.2232 111.1719 108.1377 111.1931 109.4515 110.0283 106.7264 113.8509 107.9799 109.0294 108.4382 110.6895 106.5616 122.1501 118.8056 119.0303 112.5429 111.7413 109.6732 107.7001 106.9153 108.0525 111.9263 110.2206 110.8909 108.4931 107.2651 107.9001 111.866 111.2803 110.7751 108.7054 107.8136 106.1719 124.6094 120.0607 115.2858 122.5587 121.4757 115.9402 111.5243 110.0135 111.0254 109.6473 108.0957 106.3833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 52 52 52 53 53 53 59 59 59 10 10 10 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 11 11 11 6 6 6 12 12 12 28 28 28 6 6 6 8 8 8 28 28 28 7 7 7 16 16 16 29 29 29 7 7 7 9 9 9 29 29 29 8 8 8 15 15 15 30 30 30 8 8 8 14 14 14 30 30 30 1 1 1 6 6 6 21 21 21 1 1 6 6 13 13 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 10 10 10 12 12 12 35 35 35 9 9 20 20 23 23 9 9 9 18 18 18 23 23 23 9 9 9 18 18 18 20 20 20 8 8 8 37 37 37 38 38 38 15 15 15 25 25 25 15 15 19 19 15 15 15 44 44 44 45 45 45 3 3 3 10 10 10 20 20 54 54 55 55 18 18 56 1 1 1 2 2 2 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 10 10 10 14 14 14 27 27 27 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 25 25 25 25 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 26 26 26 26 26 26 26 26 26 6 13 21 9 11 36 21 57 58 8 12 28 8 12 28 8 12 28 1 13 21 1 13 21 1 13 21 14 31 32 14 31 32 14 31 32 39 40 41 39 40 41 39 40 41 9 16 29 9 16 29 9 16 29 13 33 34 13 33 34 13 33 34 14 15 30 14 15 30 14 15 30 19 37 38 19 37 38 19 37 38 2 11 36 2 11 36 2 11 36 18 20 23 18 20 23 18 20 23 12 22 35 12 22 35 12 22 35 3 27 3 27 3 27 2 9 36 2 9 36 2 9 36 10 22 35 10 22 35 10 22 35 46 47 48 46 47 48 46 47 48 19 25 19 25 19 25 24 44 45 24 44 45 24 44 45 49 50 51 49 50 51 49 50 51 18 42 43 18 42 43 18 42 43 16 42 43 16 42 43 26 56 26 56 26 54 55 26 54 55 26 54 55 4 57 58 4 57 58 5 25 5 25 5 25 5 24 5 -76.8189 37.7767 161.3085 -172.6284 -48.6071 69.2038 6.7341 128.626 -113.8834 -179.7927 47.9307 -65.0946 -58.7463 168.9771 55.9518 63.7518 -68.5248 178.4499 77.1841 -43.7882 -166.2295 -37.9609 -158.9332 78.6255 -164.2557 74.772 -47.6692 54.4444 -66.4015 174.9649 164.3547 43.5088 -75.1248 -69.528 169.626 50.9925 65.5254 -174.8729 -55.6983 -44.113 75.4886 -165.3368 -173.3653 -53.7637 65.4109 60.9729 -175.6814 -57.9121 -175.4229 -52.0772 65.6921 -54.7115 68.6342 -173.5965 -33.5308 86.0959 -154.2038 -161.5005 -41.8738 77.8265 78.9683 -161.405 -41.7047 -57.0374 174.3419 57.453 179.6958 51.0751 -65.8138 61.882 -66.7387 176.3724 179.0125 58.0906 -59.7565 -59.1375 179.9407 62.0935 59.9415 -60.9803 -178.8274 177.6025 56.5208 -64.3897 -53.984 -175.0657 64.0238 63.277 -57.8047 -178.7152 -40.2306 -159.3868 79.1074 -165.5486 75.2952 -46.2106 76.854 -42.3022 -163.808 -95.0659 30.6396 148.5302 24.2896 149.9951 -92.1144 146.5368 -87.7578 30.1328 -159.445 21.9308 80.2101 -98.4141 -36.0723 145.3035 -178.3772 -56.6249 64.1404 -56.7305 65.0217 -174.2129 59.6931 -178.5547 -57.7893 5.051 -120.6161 118.7069 -114.6014 119.7315 -0.9455 126.3882 0.7212 -119.9558 -67.9245 53.4029 173.1965 53.4457 174.7731 -65.4333 175.2931 -63.3795 56.4141 41.1681 -141.6177 160.8593 -21.9265 -80.0038 97.2104 170.8681 50.4007 -64.9994 49.8736 -70.5938 174.0061 -67.4607 172.0719 56.6719 -53.1578 67.6825 -172.8993 68.3519 -170.8078 -51.3895 -173.9094 -53.0691 66.3492 57.9563 -62.2199 -179.0813 178.9474 58.7712 -58.0901 -63.4185 176.4052 59.5439 -50.7632 68.6318 -174.3927 131.9342 -108.6708 8.3047 -2.0224 -179.4873 175.1696 -2.2953 -54.9273 -176.7406 65.3909 65.2825 -56.5308 -174.3993 -178.1601 60.0266 -57.8419 -5.638 -127.7413 116.6805 173.0326 50.9294 -64.6489 -152.8907 28.9186 -29.6094 152.1999 85.0773 -93.1134 -179.3924 -1.1804 -1.8189 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.23239999999976 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-0.07217 -0.37705 0.15635 0.06639 -0.38948 0.10077 0.52032 -0.30971 -0.35324 0.27724 1.18833 -0.28519 -1.38449 0.05611 0.11181 0.42601 0.08631 0.08175 -0.05577 -0.18698 0.36370 -0.02502 0.07187 0.23358 0.03575 0.34489 0.46104 0.49179 -0.25574 -0.08760 0.13860 0.14742 -0.29259 0.01681 -0.23911 0.10140 -0.05112 0.05697 0.23261 -0.04751 0.01531 -0.16216 0.18404 0.11838 0.01281 0.19456 0.02526 -0.15321 0.13142 -0.09956 -0.04401 0.32873 -0.24169 0.04761 -0.09925 0.09223 0.03912 -0.04142 0.08485 -0.15410 0.02405 0.05974 0.04636 -0.04502 0.05222 0.08269 0.02839 0.06753 -0.01769 -0.06348 -0.49659 -0.04050 0.21782 -0.12783 -0.08273 -0.01496 0.00190 0.01031 0.00865 -0.00369 0.00770 -0.01867 0.00131 0.00070 -0.00186 -0.00050 -0.00709 0.01219 0.00273 0.01839 0.00768 0.02041 0.00589 0.01179 -0.01768 0.01093 0.00100 -0.00285 0.00111 0.00258 0.00150 -0.00872 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -1.6235 1.2465 1.4097 2.4853 -238.9609 -154.1578 -160.7398 -5.3829 23.8430 -2.4692 -54.3414 30.4617 23.8797 -5.3829 23.8430 -2.4692 -139.3834 -3.2433 -11.5747 35.7085 39.8564 12.4435 -13.4891 0.6207 -0.1947 -12.3773 -15668.9581 -2409.8753 -914.9059 -258.9942 1023.1860 -48.1355 10.9716 -31.3835 14.8832 -2485.8437 -2193.5503 -562.0615 84.8212 1.8127 25.2601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.23239999999976 AuxInfo=1/0/N:22,23,17,19,16,24,20,12,25,11,27,13,18,26,8,7,14,21,9,15,6,10,4,5,2,3,1/CRV:9.3,13.3,14.3,18.3,24.1,26.1/rA:59OOO1OO1CCCCCCCCCCCCC3CCC3CCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s7;s10s12;s2s9s11;s9;s8;s6;s15;s16s18;s15;s3s10;s13;s15;s20;s18;s5s24s25;s4s21;s7;s8;s9;s11;s11;s12;s12;s13;s14;s16;s16;s17;s17;s17;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s1;s2;s24;s24;s25;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4327641 0.0981312 0.0884009 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= 307 307 307 307 310 MxSgAt= 59 MxSgA2= 59. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F 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= 25651 NPrTT= 128934 LenC2= 21986 LenP2D= 68043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.37D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 307 310 311 312 313 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1231.37749824472 -1231.59809356772 -0.220595323006 -1231.83444474764 -0.236351179916 -1228.58857348347 3.245871264166 -1231.52246221175 -2.933888728276 -1231.94488423782 -0.422422026068 -1231.98886348887 -0.043979251056 -1232.00150781641 -0.012644327541 -1232.00218703539 -0.000679218972 -1232.00220152154 -0.000014486153 -1232.00246914180 -0.000267620257 -1232.00246817459 0.000000967205 -1232.00247048297 -0.000002308383 -1232.00247082738 -0.000000344402 -1232.00247092665 -0.000000099271 -1232.00247093341 -0.000000006762 -1232.00247093379 -0.000000000386 -1232.00247093382 -0.000000000028 -1232.00247093371 0.000000000115 -1232.00247093 19 1.227573695162e+03 -8.415487919523e+03 3.185043449267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1584106353. IVT= 359348 IEndB= 359348 NGot= 2818572288 MDV= 1253263456 LenX= 1253263456 LenY= 1253151459 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= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.38749387e-01 4.90412266e-01 5.54602430e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 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 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 1 1 -0.010144865 -0.023443694 -0.024907893 0.024701104 -0.011253252 -0.019344165 -0.029918917 0.012535795 0.017816260 -0.024347659 -0.022689598 0.012739253 0.054479493 0.004177972 -0.027392150 0.009994377 -0.008757280 0.003764829 0.007242873 0.004003983 0.011728115 -0.000108063 -0.003913447 -0.009136361 0.002040244 -0.001137437 0.004368056 0.002420719 0.019849369 0.018662115 -0.002590891 0.005012005 0.001906716 0.005164823 0.003085229 0.002344399 0.004855812 0.014791926 0.006102855 -0.004881496 0.021266776 0.004870094 -0.000134587 -0.007804839 -0.004135815 -0.005983318 -0.000858136 0.003700859 -0.000698490 0.005219254 -0.002978976 -0.024065255 0.007526808 0.008082861 0.004557266 0.001105305 -0.002566842 -0.003715252 -0.002125953 0.003015262 0.018324279 -0.011052824 -0.005733847 -0.006622221 -0.001577814 0.000943654 -0.000879243 0.001471024 0.004370353 -0.004208409 0.001166647 -0.005192913 0.012460400 -0.017474632 -0.004818177 -0.027833614 0.007822858 0.018573768 0.004740405 0.001653594 -0.010197284 0.001186370 -0.004971091 -0.009568723 -0.001073512 -0.000137613 0.009141671 -0.000173127 0.000191641 -0.007135797 0.001449517 0.002669996 -0.005589681 -0.003396282 -0.008094133 0.004510018 0.002954706 0.002687155 0.005747813 -0.000007730 0.005598557 -0.002658441 -0.006552563 -0.006299033 0.001037491 -0.001898400 0.003693133 0.013229172 -0.005194922 0.004891348 0.001678273 0.000403139 -0.000422070 -0.007421468 -0.003743346 0.005136359 0.001859260 -0.004477707 -0.005687531 0.000423919 0.006459953 -0.000715968 0.000825835 -0.002549154 0.000350518 0.008664395 0.006812106 0.002264968 -0.001129000 -0.003401715 -0.000329387 -0.004157592 -0.007534510 -0.001750410 -0.000447603 0.002801870 0.000579109 -0.007415238 -0.005582173 -0.001556607 -0.002694143 0.000111680 0.005567629 0.002350884 -0.003907239 0.005076214 0.003897545 -0.002637075 -0.006067991 -0.000251930 0.005415277 0.000401979 0.000748688 0.009752636 0.009774607 -0.009248099 -0.007556325 -0.015058862 0.000434504 0.005469625 -0.003972146 -0.000700971 0.002714417 -0.001609744 0.007747542 0.003584739 0.006338919 -0.002064679 0.001889471 -0.004906418 0.006661648 0.015197816 0.002549424 -0.004625903 -0.011367060 0.005207809 -0.010434413 0.054479493 0.009809866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1232.04085897999 -1232.04088055694 -0.000021576946 -1232.04087975892 0.000000798015 -1232.04088104374 -0.000001284823 -1232.04088108242 -0.000000038675 -1232.04088111217 -0.000000029749 -1232.04088111383 -0.000000001665 -1232.04088111402 -0.000000000191 -1232.04088111405 -0.000000000025 -1232.04088111 9 1.225906731094e+03 -8.344094262870e+03 3.150309240091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1584106353. IVT= 359348 IEndB= 359348 NGot= 2818572288 MDV= 1253263456 LenX= 1253263456 LenY= 1253151459 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= 55945 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787787 -18.787315 -18.772346 -18.756813 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-0.085009 0.002355 0.018059 0.026883 0.046154 0.050315 0.058306 0.066045 0.071230 0.073103 0.079600 0.088667 0.093794 0.096156 0.098615 0.105377 0.107536 0.112374 0.115459 0.119361 0.120121 0.124776 0.127322 0.127649 0.132511 0.137429 0.140764 0.143967 0.145538 0.149937 0.152683 0.155727 0.160616 0.163184 0.166625 0.170738 0.173023 0.175195 0.180488 0.184140 0.187001 0.189207 0.192802 0.194780 0.199424 0.205306 0.208748 0.209610 0.213812 0.217345 0.222174 0.225032 0.227836 0.232382 0.239137 0.240725 0.249935 0.255448 0.259309 0.262614 0.275015 0.283103 0.286241 0.290428 0.294229 0.301167 0.305949 0.306922 0.310414 0.317856 0.323363 0.327206 0.335027 0.343892 0.346822 0.351087 0.352237 0.360129 0.366576 0.373323 0.377374 0.383665 0.388896 0.395220 0.398860 0.407069 0.411716 0.416589 0.422675 0.425904 0.427427 0.436718 0.443718 0.453891 0.460516 0.463476 0.468902 0.473170 0.479941 0.489684 0.499634 0.505396 0.512451 0.521800 0.523033 0.529730 0.543424 0.546198 0.550528 0.553332 0.555507 0.563358 0.568494 0.577746 0.581590 0.595729 0.616009 0.619389 0.627132 0.640498 0.640839 0.659502 0.662940 0.667513 0.673741 0.697374 0.715754 0.720964 0.740872 0.761115 0.782522 0.788430 0.806563 0.809915 0.815459 0.827052 0.836926 0.840209 0.848284 0.854543 0.878460 0.879607 0.891886 0.894777 0.899295 0.903691 0.914688 0.936143 0.948773 0.954649 0.963605 0.966348 0.968665 0.979116 0.982575 0.993733 1.003046 1.010881 1.026062 1.033099 1.042973 1.053581 1.064005 1.076677 1.087586 1.091602 1.095362 1.105570 1.115699 1.126023 1.126907 1.135384 1.140037 1.158104 1.170812 1.180139 1.188753 1.201220 1.208078 1.218468 1.228341 1.233561 1.255881 1.268984 1.293653 1.305487 1.315377 1.335103 1.352031 1.361502 1.384906 1.405567 1.427236 1.470951 1.480332 1.482117 1.523794 1.618832 1.633874 1.666821 1.719276 1.725393 1.798390 1.835990 22.368855 22.437792 22.513974 22.540457 22.554849 22.582033 22.596988 22.600501 22.610796 22.626433 22.638944 22.655873 22.658338 22.678127 22.683665 22.689896 22.696602 22.715837 22.741260 22.751469 22.760749 22.787828 41.491420 41.536668 41.543256 41.572430 41.576122 29.116754 29.116822 29.117673 29.118720 29.117307 15.953389 15.958114 15.956464 15.959295 15.956709 15.957659 15.958887 15.954780 15.957789 15.955967 15.956775 15.957388 15.955735 15.956641 15.954966 15.956600 15.956590 15.952676 15.955205 15.955703 15.955165 15.956302 2.524549 2.516840 2.509491 2.620676 2.631412 1.373251 1.396763 1.451766 1.395145 1.444362 1.586811 1.569103 1.509866 1.510254 1.453748 1.555054 1.457348 1.471333 1.383787 1.398017 1.545872 1.439795 1.446218 1.136251 1.648106 1.765219 1.496828 1.464678 1.136461 1.165685 1.137255 1.158049 1.404891 1.248003 1.382864 1.090497 1.155835 1.137611 1.311813 1.203896 1.490729 1.343588 1.645043 1.395131 1.176080 1.227802 1.215415 1.294657 1.368158 1.360324 1.452452 1.653631 1.366467 1.412045 1.398009 1.507561 1.458992 1.389636 1.444613 1.508473 1.447783 1.553638 1.460653 1.413392 2.182818 1.453226 1.615089 1.673953 1.639225 2.099992 2.218598 1.912199 1.757367 2.229512 2.325634 2.063895 1.795405 1.487490 1.643238 1.539934 1.349343 1.299798 1.252173 1.529031 1.323400 1.237068 1.404318 1.203412 1.209604 1.174153 1.303123 1.494279 1.201079 1.288816 1.147750 1.137237 1.346347 1.435246 1.186588 1.332645 1.144712 1.305251 1.994812 1.467274 1.392831 1.494467 1.349720 1.370279 1.315840 1.416016 1.355528 1.477161 1.313812 1.545052 1.349716 1.355890 1.415462 1.618362 1.230288 1.429427 1.627483 1.491674 1.339764 1.483337 1.701775 1.563617 1.543359 1.462728 1.675594 1.660200 1.489124 1.763487 1.518290 1.855554 1.747478 1.537915 1.622075 1.781741 1.764611 1.611801 1.648899 1.769707 1.443379 1.416629 1.683354 1.870317 1.706768 1.556886 1.936070 1.904747 1.985221 1.851189 2.160960 1.999512 2.299518 2.086172 2.163248 2.412697 2.370531 2.393684 2.437749 2.270067 2.102664 1.910231 2.129929 2.148431 2.228657 2.133937 2.172566 1.858568 1.773955 2.175341 2.389091 2.075686 2.373206 2.209425 2.169685 2.249344 2.282953 2.305012 2.111892 1.927437 2.287160 2.279013 2.271158 2.199761 2.059320 2.228861 2.061155 2.288197 2.134580 2.065154 2.168950 2.110427 2.161727 2.125500 2.220336 2.112270 2.215516 2.157967 2.057733 2.310222 2.086468 2.200143 2.473031 2.530428 2.469358 2.561226 2.618023 2.678119 2.422116 2.649287 2.662897 2.608640 2.860649 2.734781 2.664220 2.773069 2.715676 2.606936 2.763699 2.779533 2.840472 2.942297 2.911198 2.879914 2.878015 2.825106 3.014037 2.801253 2.946560 2.781336 2.923039 2.918061 2.846889 2.982131 2.977340 2.993645 2.839379 2.747574 2.865973 2.826951 2.869793 2.777480 2.697301 2.793671 2.763523 2.686642 2.685708 2.838358 2.955702 2.908838 2.799099 2.830880 2.884492 2.840192 2.839834 2.858289 2.854196 2.836235 2.937608 2.824155 2.938143 2.838128 3.004707 2.918722 2.912159 2.905882 2.917408 3.108314 3.319353 3.178178 3.347446 3.722075 4.640021 3.484992 5.061393 5.087190 4.874446 5.225775 57.419048 57.418415 57.414634 57.409704 57.404917 57.410903 57.395651 57.405833 57.394267 57.407633 57.391076 57.401127 57.395941 57.386656 57.402044 57.383453 57.388309 57.396518 57.398227 57.395338 57.396465 57.406146 105.850731 105.842240 105.844612 105.842705 105.842828 1.225906731094D+03 PT22546.900S Sat Sep 2 19:47:31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13223 0.85949 0.93584 0.91993 1.22899 1.24857 1.00346 0.42465 0.43212 0.25314 1.13227 0.85948 0.94013 0.91765 1.22947 0.98626 1.25513 0.43722 0.20742 0.45805 1.13251 0.85913 0.97812 0.85737 1.12438 1.28717 0.96966 0.26531 0.37611 0.29597 1.13228 0.85952 0.94544 0.89107 1.03403 1.26921 1.16567 0.27366 0.47865 0.36082 1.13247 0.85921 0.97348 0.84715 1.06558 1.35294 0.97581 0.23657 0.44562 0.32075 1.17432 0.81376 0.71573 0.55928 0.85390 0.87739 0.86080 -0.03164 -0.03448 -0.16318 1.17428 0.81384 0.71684 0.59572 0.88137 0.86334 0.89279 0.05362 0.03092 0.13652 1.17427 0.81387 0.71612 0.62161 0.86848 0.86150 0.90669 0.04631 0.04579 0.11892 1.17435 0.81388 0.71765 0.63011 0.84579 0.85405 0.90659 -0.00032 0.06888 0.15329 1.17436 0.81363 0.73323 0.57426 0.91766 0.91561 0.72574 0.03899 0.02704 -0.05271 1.17424 0.81395 0.71901 0.67077 0.87119 0.88963 0.92620 0.10980 0.16877 0.26597 1.17423 0.81409 0.71739 0.65683 0.86347 0.89842 0.92401 0.08473 0.18393 0.31308 1.17427 0.81401 0.71840 0.56602 0.87898 0.84085 0.91898 0.02616 0.03982 0.18608 1.17437 0.81391 0.73557 0.59237 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0.03608 0.13285 1.17425 0.81408 0.74333 0.60925 0.77829 0.89612 0.98169 0.05072 0.13120 0.23211 0.52409 0.25029 0.52445 0.22768 0.51586 0.25120 0.51275 0.22268 0.52353 0.26695 0.52085 0.22847 0.52064 0.24448 0.51758 0.20302 0.52892 0.24403 0.52113 0.24025 0.51850 0.25287 0.51621 0.23123 0.51658 0.26093 0.51773 0.24558 0.51611 0.25441 0.51792 0.24277 0.51753 0.25449 0.51661 0.24123 0.51802 0.29383 0.51345 0.23547 0.51448 0.25968 0.51789 0.26230 0.51626 0.24853 0.51453 0.24301 0.49442 0.16199 0.49830 0.15783 0.51248 0.24077 0.51461 0.24482 0.51651 0.21361 0.51675 0.25123 0.51875 0.22382 0.49686 0.15453 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O 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 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 H H -0.438427 -0.423076 -0.145735 -0.410329 -0.209584 0.374101 -0.159247 -0.173562 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13231 0.85942 0.93880 0.94096 1.25453 1.19726 0.99391 0.45770 0.41401 0.27605 1.13235 0.85942 0.94296 0.93164 1.17089 0.96466 1.30072 0.42958 0.22894 0.50042 1.13254 0.85913 0.97299 0.88720 1.11710 1.20417 1.04442 0.34489 0.41423 0.26382 1.13234 0.85950 0.94649 0.89983 1.14908 1.17880 1.11478 0.38933 0.44601 0.33070 1.13255 0.85914 0.97649 0.86737 1.04878 1.34748 0.96406 0.24275 0.45564 0.34399 1.17440 0.81375 0.71824 0.56148 0.82772 0.87137 0.85986 -0.02797 -0.01934 -0.13296 1.17433 0.81385 0.71687 0.60600 0.87394 0.85233 0.88808 0.04647 0.03478 0.10697 1.17430 0.81390 0.71403 0.63591 0.86171 0.85942 0.89914 0.04948 0.04128 0.11712 1.17436 0.81390 0.71786 0.63363 0.84875 0.85079 0.90105 -0.01179 0.06770 0.15451 1.17451 0.81364 0.73243 0.60811 0.89102 0.89777 0.70903 0.02588 0.03966 -0.02420 1.17427 0.81400 0.71718 0.68457 0.86281 0.87963 0.92888 0.12287 0.16444 0.25678 1.17428 0.81413 0.71664 0.68140 0.84630 0.89264 0.92399 0.09130 0.17480 0.29555 1.17433 0.81403 0.71800 0.58889 0.88216 0.81889 0.90899 0.06031 0.03706 0.14563 1.17445 0.81391 0.73507 0.60401 0.85892 0.75457 0.91801 0.06669 0.05237 0.15429 1.17437 0.81374 0.71375 0.64959 0.85010 0.85744 0.85725 0.00738 -0.07161 -0.06839 1.17427 0.81414 0.72037 0.66543 0.86557 0.89206 0.90730 0.06052 0.16858 0.21553 1.17420 0.81421 0.71915 0.74281 0.92972 0.93261 0.86047 0.22137 0.26839 0.15298 1.17453 0.81376 0.76103 0.40716 0.91033 0.89362 0.72027 -0.13700 -0.23112 0.13481 1.17423 0.81411 0.71928 0.70569 0.88857 0.89080 0.90692 0.16384 0.16133 0.22102 1.17427 0.81412 0.72023 0.66304 0.85642 0.92310 0.88693 0.04084 0.24482 0.17995 1.17465 0.81358 0.79296 0.39665 0.80632 0.84589 0.79422 0.14199 0.10904 0.07367 1.17424 0.81428 0.72448 0.70726 0.91370 0.91013 0.88304 0.22478 0.22879 0.16909 1.17424 0.81420 0.72057 0.74555 0.92734 0.92219 0.85846 0.26139 0.25059 0.15403 1.17424 0.81411 0.72198 0.66453 0.88174 0.88175 0.92547 0.09923 0.15131 0.24115 1.17438 0.81391 0.74591 0.63012 0.90761 0.92024 0.79451 0.13049 0.21457 0.25328 1.17465 0.81387 0.79291 0.35134 0.84276 0.93192 0.68343 0.04312 0.03474 0.15855 1.17432 0.81412 0.74213 0.62255 0.84122 0.86721 0.91181 0.13377 0.13756 0.12238 0.51730 0.28222 0.51706 0.24975 0.51268 0.27121 0.50821 0.22868 0.51387 0.29511 0.51547 0.23746 0.51568 0.25972 0.51333 0.20369 0.52080 0.25747 0.51651 0.25383 0.51346 0.26487 0.51233 0.23703 0.51085 0.25463 0.51397 0.26741 0.50943 0.27126 0.51387 0.24731 0.51385 0.28647 0.50915 0.19923 0.51225 0.29265 0.50990 0.25069 0.50993 0.26042 0.51277 0.27756 0.51119 0.23309 0.51189 0.25024 0.48613 0.16820 0.48749 0.16977 0.50848 0.24575 0.50805 0.25985 0.51160 0.23549 0.50818 0.24605 0.50292 0.24380 0.47152 0.16234 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O 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 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 H H -0.464967 -0.461577 -0.240493 -0.446857 -0.238252 0.353453 -0.113627 -0.166280 -0.150778 0.132153 -0.605421 -0.611030 -0.148274 -0.132288 0.216387 -0.483768 -0.815929 0.552611 -0.645793 -0.503721 0.051041 -0.749794 -0.828546 -0.555509 -0.585017 0.172711 -0.367068 0.200486 0.233198 0.216109 0.263118 0.191015 0.247068 0.224596 0.282981 0.221722 0.229667 0.221675 0.250634 0.234523 0.218619 0.219311 0.238818 0.199684 0.291620 0.195103 0.239417 0.229650 0.209667 0.255713 0.237872 0.345673 0.342746 0.245765 0.232093 0.252904 0.245768 0.253276 0.366139 0.00000 -1.19838525e+00 1.13844045e+00 6.12875399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0460 2.8936 1.5578 4.4808 -240.2989 -158.1130 -161.1586 -14.5643 13.6465 -4.5930 -53.7754 28.4105 25.3649 -14.5643 13.6465 -4.5930 -248.4757 18.8983 -27.9353 43.7314 77.4252 60.3097 -4.9116 4.3482 1.7749 16.7501 -16453.0768 -2417.4892 -996.9642 -683.3905 414.6256 -194.6546 18.4520 -92.4768 31.0740 -2660.6419 -2294.1541 -574.1317 -54.1606 -60.2822 -24.0988 0 -1232.0408811 8.593E-9 3.727E-5 -39.9807015,21.1225331,18.8581685,-10.8282336,10.1458345,-3.4147974 C01 [X(C22H32O5)] -1.1983853 1.1384404 0.6128754 @ -0.000130622 -0.000023714 -0.000020159 0.000035619 0.000034734 0.000036481 -0.000099003 0.000081128 0.000169608 0.000014861 -0.000098819 -0.000029251 0.000027784 -0.000002563 0.000006453 0.000006064 -0.000010263 0.000004952 -0.000017847 0.000000754 0.000041026 0.000009287 0.000008619 -0.000012594 0.000026215 -0.000001387 -0.000005696 -0.000043334 0.000038761 0.000000848 -0.000031341 0.000010336 0.000016234 0.000031480 0.000021041 0.000057028 -0.000018513 0.000039826 -0.000059014 0.000012809 -0.000046131 -0.000048436 0.000008628 0.000007439 -0.000039118 -0.000010415 0.000008339 0.000008550 -0.000013214 -0.000000780 0.000026714 -0.000008985 -0.000006927 0.000019048 0.000010022 0.000030845 -0.000013982 -0.000039381 0.000033628 0.000015501 0.000229920 -0.000103238 -0.000151571 0.000021009 0.000033899 0.000017140 0.000000775 -0.000007046 0.000033567 0.000039094 0.000014254 0.000008175 -0.000004379 -0.000047762 0.000018887 -0.000039448 0.000025202 -0.000067574 0.000006993 0.000010033 -0.000062614 0.000026203 0.000004816 -0.000015402 0.000002068 0.000000884 -0.000007113 -0.000001163 0.000002853 -0.000006539 0.000004201 -0.000002392 -0.000010841 -0.000001751 -0.000002329 0.000006707 -0.000011401 0.000001059 -0.000011463 -0.000015008 -0.000007544 -0.000020384 -0.000002980 -0.000010365 0.000018001 0.000006459 0.000014085 0.000015014 -0.000005451 -0.000000112 -0.000011411 -0.000001890 -0.000002947 -0.000010708 -0.000000678 -0.000001545 -0.000011000 -0.000006746 -0.000002249 -0.000004393 0.000001785 0.000001215 0.000001478 -0.000005436 -0.000013019 0.000000274 0.000003302 -0.000009237 0.000005716 -0.000002161 -0.000016259 0.000007715 0.000000742 -0.000006237 -0.000009059 -0.000023654 -0.000021456 0.000011789 -0.000003358 -0.000007218 -0.000000703 -0.000012468 0.000000558 0.000002228 0.000004723 -0.000001108 0.000001395 0.000001522 -0.000000576 -0.000003081 0.000007133 0.000000288 -0.000011897 0.000091048 -0.000030747 0.000015985 -0.000021357 -0.000019666 -0.000013449 -0.000003324 -0.000003450 -0.000001584 -0.000010569 -0.000007183 0.000015573 0.000004085 0.000016222 -0.000001329 0.000001884 -0.000015743 -0.000003922 0.000008866 0.000031652 -0.000001046 -0.000058702 0.000057542 0.000083246 344.23239999999976 AuxInfo=1/0/N:22,23,17,19,16,24,20,12,25,11,27,13,18,26,8,7,14,21,9,15,6,10,4,5,2,3,1/CRV:9.3,13.3,14.3,18.3,24.1,26.1/rA:59OOO1OO1CCCCCCCCCCCCC3CCC3CCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s7;s10s12;s2s9s11;s9;s8;s6;s15;s16s18;s15;s3s10;s13;s15;s20;s18;s5s24s25;s4s21;s7;s8;s9;s11;s11;s12;s12;s13;s14;s16;s16;s17;s17;s17;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s1;s2;s24;s24;s25;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000150992 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C22H32O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 344.23239999999976 0 1 AuxInfo=1/0/N:22,23,17,19,16,24,20,12,25,11,27,13,18,26,8,7,14,21,9,15,6,10,4,5,2,3,1/CRV:9.3,13.3,14.3,18.3,24.1,26.1/rA:59OOO1OO1CCCCCCCCCCCCC3CCC3CCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s7;s10s12;s2s9s11;s9;s8;s6;s15;s16s18;s15;s3s10;s13;s15;s20;s18;s5s24s25;s4s21;s7;s8;s9;s11;s11;s12;s12;s13;s14;s16;s16;s17;s17;s17;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s1;s2;s24;s24;s25;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-812.inp" -scrdir="/scratch/" chk=000150992-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 000150992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 16 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 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000648 0.000096 0.193999 0.022533 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.135348e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2735.8374850781 334 776 334 102 102 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F C22H32O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.23239999999976 AuxInfo=1/0/N:22,23,17,19,16,24,20,12,25,11,27,13,18,26,8,7,14,21,9,15,6,10,4,5,2,3,1/CRV:9.3,13.3,14.3,18.3,24.1,26.1/rA:59OOO1OO1CCCCCCCCCCCCC3CCC3CCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s7;s10s12;s2s9s11;s9;s8;s6;s15;s16s18;s15;s3s10;s13;s15;s20;s18;s5s24s25;s4s21;s7;s8;s9;s11;s11;s12;s12;s13;s14;s16;s16;s17;s17;s17;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s1;s2;s24;s24;s25;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4327641 0.0981312 0.0884010 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= 25651 NPrTT= 128934 LenC2= 21986 LenP2D= 68043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.37D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 311 311 311 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1231.44559094967 -1230.89520775158 0.550383198081 -1228.92453240055 1.970675351039 -1231.84877878312 -2.924246382579 -1232.01029801668 -0.161519233553 -1232.03280726227 -0.022509245595 -1232.03998937761 -0.007182115338 -1232.04045319558 -0.000463817972 -1232.04053382204 -0.000080626459 -1232.04053945577 -0.000005633727 -1232.04084395930 -0.000304503530 -1232.04083390376 0.000010055541 -1232.04084689116 -0.000012987407 -1232.04084737361 -0.000000482446 -1232.04084751858 -0.000000144966 -1232.04084756006 -0.000000041484 -1232.04084756202 -0.000000001954 -1232.04084756230 -0.000000000289 -1232.04084756251 -0.000000000209 -1232.04084756237 0.000000000145 -1232.04084756 20 1.225906849332e+03 -8.344094751156e+03 3.150309569183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1584105577. IVT= 358572 IEndB= 358572 NGot= 2818572288 MDV= 1253264232 LenX= 1253264232 LenY= 1253152235 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= 55945 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1583764186. 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= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 4.38D+02 1.09D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 1.97D+02 2.94D+00. 177 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 3.55D-01 3.62D-02. 177 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 1.39D-04 7.14D-04. 93 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 1.12D-08 6.34D-06. 6 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 8.65D-13 8.81D-08. 1 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 1.19D-15 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 808 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.248 1.408 230.627 -17.132 3.977 191.502 500.914 2.319 383.863 -67.461 18.594 384.992 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8656.300S Sat Sep 2 20:05:40 2017 -18.78780 -18.78732 -18.77232 -18.75681 -18.73624 -10.00834 -9.98702 -9.97141 -9.96609 -9.95577 -9.94058 -9.93230 -9.93203 -9.92693 -9.92368 -9.92290 -9.92214 -9.91277 -9.91254 -9.91185 -9.91128 -9.90533 -9.90128 -9.90084 -9.89550 -9.89325 -9.88726 -0.98747 -0.95893 -0.94027 -0.92759 -0.92520 -0.80911 -0.78650 -0.74487 -0.73363 -0.71489 -0.69792 -0.68569 -0.67357 -0.66350 -0.64038 -0.63349 -0.62035 -0.60692 -0.58297 -0.55879 -0.55217 -0.54143 -0.52623 -0.50643 -0.49842 -0.49432 -0.47750 -0.46667 -0.46214 -0.44903 -0.44385 -0.43537 -0.43207 -0.42438 -0.42258 -0.41503 -0.40911 -0.40662 -0.39435 -0.39043 -0.38377 -0.37781 -0.37147 -0.36970 -0.36758 -0.36211 -0.36015 -0.35638 -0.35344 -0.35073 -0.34301 -0.33694 -0.33210 -0.32941 -0.32727 -0.32337 -0.32253 -0.31629 -0.31344 -0.31123 -0.30492 -0.30101 -0.29744 -0.28991 -0.28500 -0.28132 -0.27962 -0.26568 -0.26282 -0.24833 -0.23432 -0.23030 -0.22582 -0.21850 -0.18284 -0.09179 -0.08502 0.00236 0.01805 0.02689 0.04616 0.05031 0.05831 0.06604 0.07124 0.07311 0.07961 0.08867 0.09379 0.09616 0.09862 0.10538 0.10754 0.11237 0.11546 0.11936 0.12012 0.12478 0.12733 0.12765 0.13251 0.13743 0.14077 0.14397 0.14554 0.14994 0.15268 0.15573 0.16062 0.16319 0.16663 0.17074 0.17303 0.17520 0.18049 0.18414 0.18701 0.18921 0.19280 0.19478 0.19943 0.20531 0.20874 0.20961 0.21382 0.21735 0.22218 0.22503 0.22784 0.23238 0.23913 0.24072 0.24994 0.25545 0.25931 0.26261 0.27502 0.28310 0.28625 0.29043 0.29424 0.30116 0.30594 0.30694 0.31042 0.31786 0.32337 0.32722 0.33502 0.34389 0.34683 0.35110 0.35223 0.36013 0.36658 0.37332 0.37737 0.38367 0.38890 0.39522 0.39886 0.40707 0.41172 0.41660 0.42267 0.42591 0.42743 0.43673 0.44371 0.45390 0.46052 0.46348 0.46891 0.47317 0.47995 0.48969 0.49964 0.50540 0.51245 0.52180 0.52306 0.52973 0.54343 0.54621 0.55054 0.55334 0.55551 0.56336 0.56849 0.57774 0.58160 0.59573 0.61600 0.61940 0.62712 0.64048 0.64083 0.65950 0.66295 0.66751 0.67373 0.69738 0.71576 0.72096 0.74086 0.76111 0.78253 0.78842 0.80657 0.80992 0.81547 0.82705 0.83693 0.84021 0.84828 0.85455 0.87847 0.87960 0.89189 0.89480 0.89930 0.90369 0.91468 0.93614 0.94878 0.95465 0.96361 0.96635 0.96868 0.97912 0.98258 0.99374 1.00304 1.01088 1.02606 1.03310 1.04297 1.05358 1.06400 1.07668 1.08759 1.09160 1.09537 1.10557 1.11570 1.12603 1.12691 1.13539 1.14004 1.15811 1.17083 1.18014 1.18875 1.20121 1.20808 1.21847 1.22835 1.23357 1.25588 1.26898 1.29367 1.30549 1.31537 1.33511 1.35204 1.36150 1.38490 1.40556 1.42724 1.47096 1.48033 1.48212 1.52381 1.61884 1.63388 1.66682 1.71926 1.72540 1.79838 1.83598 22.36886 22.43779 22.51398 22.54046 22.55485 22.58204 22.59699 22.60050 22.61080 22.62643 22.63894 22.65587 22.65833 22.67813 22.68367 22.68990 22.69661 22.71583 22.74126 22.75147 22.76075 22.78783 41.49142 41.53667 41.54328 41.57243 41.57611 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O 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 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 H H -0.464905 -0.461639 -0.240526 -0.446843 -0.238248 0.353398 -0.113465 -0.166168 -0.150873 0.131827 -0.605155 -0.611137 -0.148220 -0.132132 0.216594 -0.483791 -0.815893 0.552283 -0.645629 -0.503732 0.051208 -0.749824 -0.828503 -0.555553 -0.584947 0.172713 -0.367108 0.200441 0.233158 0.216108 0.263052 0.190924 0.247078 0.224643 0.282978 0.221667 0.229659 0.221647 0.250621 0.234496 0.218609 0.219305 0.238799 0.199673 0.291619 0.195114 0.239419 0.229659 0.209674 0.255698 0.237867 0.345697 0.342723 0.245759 0.232090 0.252898 0.245782 0.253269 0.366140 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 O O 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 -0.119209 -0.118915 -0.240526 -0.080703 -0.238248 0.353398 0.086977 0.066990 0.065234 0.131827 -0.151179 -0.139416 0.134759 0.089535 0.216594 -0.032485 -0.112166 0.552283 -0.187525 -0.012441 0.051208 -0.085631 -0.125264 -0.077704 -0.332049 0.172713 0.131943 0.00000 -1.16941979e+00 1.12427692e+00 6.89940049e-01 3.22248206e+02 1.40760766e+00 2.30626922e+02 -1.71317876e+01 3.97659759e+00 1.91502157e+02 -14.1133 -4.9721 -0.0004 -0.0002 0.0004 3.4333 26.2598 30.3524 40.8863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0347 29.9916 40.7755 47.4249 58.3282 67.9225 83.1187 103.1672 117.8173 136.7760 151.3504 179.4614 185.7830 197.2903 202.5977 211.5312 222.8330 231.9023 239.1885 260.9718 264.4304 271.8016 280.7210 288.6766 300.0272 305.8015 324.6699 334.9971 339.6513 352.4392 368.8350 372.2090 381.3410 397.3667 409.5046 421.9542 442.9058 456.1478 461.0793 479.2016 495.7340 499.5451 530.0025 531.8934 565.6447 573.7119 602.6743 637.1603 649.6359 673.4385 697.7056 733.8285 749.8415 776.2861 797.3464 832.2049 838.7185 840.3819 880.8324 885.1357 892.0520 907.9555 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