Gaussian 09 GINC-KIMIK2156 CBGUSER 000005864 EM64L-G09RevD.01 14-Apr-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 332.22169999999977 0 1 AuxInfo=1/0/N:22,21,17,15,23,16,19,18,20,13,26,11,24,7,8,12,25,6,10,9,14,5,3,1,4,2/CRV:17.3,25.1/rA:60OOOO1OCCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6;s10;s1s6;s9s12;s2s9;s7;s8;s11s15;s14s16;s10;s11;s9;s10;s19;s3s20s23;s4s14;s5s25;s6;s7;s8;s11;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s1;s2;s26;s26;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31335.inp" -scrdir="/scratch/" chk=000005864.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 000005864 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 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 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 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 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 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 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 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 R63 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 26 26 12 55 14 56 24 59 25 26 60 7 10 12 27 8 15 28 9 16 29 13 14 21 11 19 22 17 20 30 13 31 32 33 18 25 17 34 35 18 36 37 38 39 40 41 23 42 43 24 44 45 46 47 48 49 50 51 24 52 53 54 26 57 58 1.4185 0.9721 1.4247 0.9726 1.4238 0.9724 1.2301 1.4118 0.9726 1.565 1.5817 1.5599 1.0993 1.5368 1.537 1.0944 1.545 1.5265 1.1028 1.5422 1.5534 1.554 1.5672 1.5564 1.5512 1.5362 1.5426 1.0999 1.5454 1.0965 1.0972 1.0945 1.5458 1.5003 1.5239 1.0967 1.0967 1.5427 1.0949 1.0958 1.097 1.0966 1.0954 1.0963 1.5239 1.0955 1.0993 1.5259 1.0962 1.0981 1.0947 1.0948 1.0924 1.0927 1.0939 1.0968 1.5229 1.097 1.0965 1.0966 1.5139 1.0919 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A124 A125 A126 A127 12 14 24 26 7 7 7 10 10 12 6 6 6 8 8 15 7 7 7 9 9 16 8 8 8 13 13 14 6 6 6 11 11 19 10 10 10 17 17 20 1 1 1 6 6 13 9 9 9 12 12 32 2 2 2 9 9 18 7 7 7 17 17 34 8 8 8 18 18 36 11 11 11 15 15 38 14 14 14 16 16 40 10 10 10 23 23 42 11 11 11 24 24 44 9 9 9 46 46 47 10 10 10 49 49 50 19 19 19 24 24 52 3 3 3 20 20 23 4 4 14 5 5 5 25 25 57 1 2 3 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 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 26 26 26 55 56 59 60 10 12 27 12 27 27 8 15 28 15 28 28 9 16 29 16 29 29 13 14 21 14 21 21 11 19 22 19 22 22 17 20 30 20 30 30 6 13 31 13 31 31 12 32 33 32 33 33 9 18 25 18 25 25 17 34 35 34 35 35 18 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 23 42 43 42 43 43 24 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 24 52 53 52 53 53 20 23 54 23 54 54 14 26 26 25 57 58 57 58 58 107.9624 108.524 107.6015 107.5326 112.0239 112.3611 104.9399 115.9885 106.5433 103.8132 108.6806 111.533 109.5575 110.3417 109.2983 107.4014 113.6304 118.9003 106.1021 103.4212 108.3577 105.8702 107.4753 99.3933 113.4855 116.0813 111.2552 108.7361 109.2085 112.1157 112.8395 108.3584 108.0717 106.0619 111.9315 112.9228 108.1724 110.635 106.7798 105.9997 114.2311 109.5462 105.5001 113.1476 107.612 106.177 113.1537 109.7981 110.287 107.6694 108.798 106.9115 112.9049 107.7034 104.4502 104.2402 115.471 112.0088 112.8479 109.7154 110.0076 108.409 109.5243 106.1015 104.2275 111.9969 111.4567 111.0742 110.5606 107.5645 113.1464 109.8876 109.6339 109.1696 108.9912 105.7409 106.1833 113.7889 111.8598 108.0514 109.6487 107.2186 114.0022 110.9346 109.0206 109.4125 107.6831 105.3779 112.2751 111.6652 109.6147 109.1554 108.9564 104.8837 112.9082 111.1569 112.5079 107.0353 106.3046 106.5173 112.8819 111.8354 110.9166 107.6584 107.0947 106.0959 111.102 109.7474 110.9479 109.3039 110.3625 105.2022 108.6254 109.6348 107.6637 111.4534 109.8967 109.4845 121.2906 122.4219 116.2874 110.6804 108.3654 107.3883 109.4818 111.3507 109.5042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 55 55 55 56 56 56 59 59 59 60 60 60 10 10 10 12 12 12 27 27 27 7 7 7 12 12 12 27 27 27 7 7 7 10 10 10 27 27 27 6 6 6 15 15 15 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 14 14 14 21 21 21 8 8 8 13 13 13 21 21 21 8 8 8 13 13 13 14 14 14 6 6 6 19 19 19 22 22 22 6 6 6 11 11 11 22 22 22 6 6 6 11 11 11 19 19 19 10 10 10 20 20 20 30 30 30 10 10 10 17 17 17 30 30 30 1 1 1 6 6 6 31 31 31 2 2 2 9 9 9 25 25 25 2 2 9 9 18 18 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 10 10 10 42 42 42 43 43 43 11 11 11 44 44 44 45 45 45 19 19 19 52 52 52 53 53 53 4 4 4 14 14 14 1 1 1 2 2 2 3 3 3 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 12 12 12 14 14 14 24 24 24 26 26 26 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 6 13 31 9 18 25 20 23 54 25 57 58 8 15 28 8 15 28 8 15 28 11 19 22 11 19 22 11 19 22 1 13 31 1 13 31 1 13 31 9 16 29 9 16 29 9 16 29 17 34 35 17 34 35 17 34 35 13 14 21 13 14 21 13 14 21 18 36 37 18 36 37 18 36 37 12 32 33 12 32 33 12 32 33 2 18 25 2 18 25 2 18 25 46 47 48 46 47 48 46 47 48 17 20 30 17 20 30 17 20 30 23 42 43 23 42 43 23 42 43 49 50 51 49 50 51 49 50 51 15 38 39 15 38 39 15 38 39 24 44 45 24 44 45 24 44 45 9 32 33 9 32 33 9 32 33 16 40 41 16 40 41 16 40 41 4 26 4 26 4 26 11 38 39 11 38 39 11 38 39 14 40 41 14 40 41 14 40 41 24 52 53 24 52 53 24 52 53 3 23 54 3 23 54 3 23 54 3 20 54 3 20 54 3 20 54 5 57 58 5 57 58 -175.7362 56.1497 -57.7576 -170.5343 -56.0031 63.238 59.1668 -178.8258 -59.7952 65.2219 -174.7168 -56.5134 175.6205 53.7575 -65.0168 -51.729 -173.5921 67.6337 60.417 -61.446 179.7797 -54.6683 -174.7741 65.5422 174.5068 54.401 -65.2826 59.553 -60.5528 179.7636 -77.5003 48.758 165.7338 53.1649 179.4232 -63.601 169.6563 -64.0854 52.8904 59.9106 -178.0217 -59.0437 -177.5033 -55.4356 63.5424 -59.6141 62.4536 -178.5684 -52.058 -173.0564 70.5831 -172.9559 66.0456 -50.3148 67.9945 -53.004 -169.3644 -61.1763 177.5408 62.2722 168.5278 47.2449 -68.0237 56.479 -64.8039 179.9275 -163.0123 76.8218 -43.741 -35.9674 -156.1333 83.3039 77.89 -42.2758 -162.8387 55.0707 -65.2471 177.1924 165.2287 44.9108 -72.6496 -69.7323 169.9498 52.3893 76.2025 -40.401 -163.7094 -38.6233 -155.2268 81.4649 -164.9391 78.4574 -44.851 67.0981 -172.5987 -53.2346 -171.5473 -51.244 68.12 -42.492 77.8112 -162.8247 54.695 -70.9491 172.064 177.0842 51.4401 -65.5468 -68.4013 165.9546 48.9677 67.147 -56.9007 -172.508 -53.4525 -177.5002 66.8925 -169.28 66.6723 -48.935 -48.3891 73.1989 -168.5793 72.4715 -165.9405 -47.7187 -171.507 -49.919 68.3028 -54.728 -177.0316 67.1605 72.1621 -50.1415 -165.9495 -172.9292 64.7672 -51.0407 -53.7106 69.2639 -174.9523 179.9499 -57.0756 58.7082 64.5525 -172.473 -56.6892 77.6137 -160.863 -45.3364 -51.0998 70.4234 -174.05 -168.9167 -47.3934 68.1331 -100.8173 140.4616 18.7654 19.3491 -99.372 138.9318 144.88 26.1589 -95.5373 -116.3085 63.7132 119.0848 -60.8936 -0.0215 -179.9999 52.9928 175.6962 -69.2551 174.7318 -62.5649 52.4838 -69.918 52.7854 167.8341 10.0291 132.4638 -110.9876 130.8138 -106.7515 9.7971 -109.8487 12.5861 129.1347 56.4285 177.4269 -66.7397 -178.7087 -57.7103 58.1231 -64.6632 56.3353 172.1686 175.388 54.495 -67.063 51.0117 -69.8813 168.5607 -62.9934 176.1137 54.5556 -175.5247 -55.2239 66.5732 63.2164 -176.4827 -54.6856 -52.0211 68.2798 -169.9231 30.5789 -88.812 149.954 -149.443 91.1661 -30.0679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 360 360 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 22113 LenP2D= 68722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.40D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00219 0.00234 0.00270 0.00465 0.00516 0.00547 0.00605 0.00643 0.00697 0.00783 0.01007 0.01152 0.01329 0.01345 0.01383 0.01437 0.01575 0.01824 0.02095 0.02292 0.02381 0.02482 0.02796 0.03075 0.03472 0.03615 0.03672 0.03812 0.03981 0.04086 0.04176 0.04337 0.04445 0.04534 0.04613 0.04724 0.04752 0.04790 0.04829 0.04859 0.04947 0.04998 0.05063 0.05135 0.05201 0.05283 0.05331 0.05343 0.05403 0.05481 0.05543 0.05552 0.05618 0.05676 0.05802 0.06071 0.06149 0.06358 0.06437 0.06699 0.06870 0.06944 0.07142 0.07196 0.07340 0.07362 0.07550 0.07601 0.07995 0.08075 0.08200 0.08311 0.08321 0.08371 0.08486 0.08673 0.08730 0.09372 0.09482 0.10012 0.10957 0.11544 0.11872 0.11984 0.12881 0.13614 0.13880 0.14189 0.15072 0.15529 0.15725 0.15735 0.15953 0.15970 0.15999 0.16004 0.16029 0.16094 0.16172 0.16253 0.16813 0.17353 0.17481 0.17877 0.18761 0.19039 0.20070 0.21800 0.22041 0.22526 0.23202 0.23848 0.24814 0.25411 0.25928 0.26249 0.26589 0.26889 0.27255 0.27284 0.27573 0.27742 0.27837 0.28118 0.28281 0.28897 0.28990 0.29180 0.29211 0.29376 0.29562 0.30880 0.31285 0.32515 0.33345 0.33539 0.33727 0.33773 0.33897 0.33943 0.34006 0.34022 0.34028 0.34047 0.34052 0.34055 0.34077 0.34080 0.34092 0.34112 0.34128 0.34157 0.34187 0.34198 0.34242 0.34274 0.34286 0.34304 0.34356 0.34401 0.34499 0.34638 0.34792 0.35060 0.37898 0.41287 0.42427 0.44736 0.52279 0.52705 0.52887 0.52951 0.89443 RFO step: Lambda=-6.91908823D-08. 1 2 0.00055687 0.00000025 0.00000024 0.00000010 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 R63 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 A124 A125 A126 A127 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 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 2.80642 1.87293 2.80574 1.87167 2.79284 1.87338 2.39157 2.73525 1.88978 2.95735 2.98377 2.93509 2.10341 2.91668 2.93460 2.09398 2.95243 2.92428 2.10237 2.91879 3.00902 2.93186 2.97786 2.95086 2.94009 2.92898 2.93861 2.10336 2.93873 2.10136 2.09017 2.10050 2.95232 2.89042 2.91958 2.09275 2.09858 2.95893 2.08543 2.08985 2.09561 2.09166 2.08485 2.09345 2.92049 2.08905 2.09861 2.91277 2.09110 2.09961 2.08441 2.08975 2.07951 2.08466 2.07953 2.09386 2.89780 2.08982 2.09222 2.10704 2.89248 2.09321 2.09688 1.88474 1.89492 1.89576 1.86427 1.96849 1.98380 1.82695 2.01348 1.85285 1.79271 1.89174 1.92733 1.91382 1.91536 1.91409 1.90150 1.98423 2.09119 1.85494 1.81341 1.83959 1.86312 1.89083 1.72642 1.97216 2.00759 1.94845 1.90893 1.88868 1.95026 1.97259 1.88685 1.89490 1.86824 1.94310 1.97193 1.85019 1.95130 1.87912 1.86088 1.91106 1.94282 1.87858 1.97957 1.88530 1.86236 1.97131 1.89661 1.94469 1.89202 1.88910 1.86659 1.85757 1.95030 1.88720 1.80254 1.97974 1.98292 1.98144 1.91030 1.89095 1.91097 1.91175 1.85403 1.81411 1.95594 1.93645 1.95336 1.93258 1.87260 1.96321 1.91302 1.90694 1.91227 1.90812 1.85726 1.86340 1.90815 1.92148 1.95457 1.95150 1.86504 2.00080 1.91624 1.87333 1.92818 1.89317 1.84460 1.95287 1.95158 1.89549 1.88422 1.91677 1.86064 1.96336 1.93292 1.92248 1.86286 1.90531 1.87386 1.97131 1.92982 1.91192 1.86809 1.87763 1.90308 1.92485 1.92694 1.94873 1.90650 1.89214 1.86310 1.95047 1.86182 1.91247 1.94107 1.89568 1.90170 2.14458 2.06731 2.07106 1.94286 1.92338 1.92841 1.91312 1.89740 1.85651 2.99453 0.79173 -1.24338 -2.63403 -0.67839 1.51648 0.99061 3.11558 -1.11150 0.10700 2.23350 -2.00303 3.05273 0.95409 -1.14140 -0.89629 -2.99492 1.19277 1.04618 -1.05246 3.13524 -1.00685 -3.08229 1.09227 2.95652 0.88108 -1.22755 0.98404 -1.09140 3.08315 -1.33749 0.84419 2.90465 0.97522 -3.12629 -1.06583 2.98247 -1.11904 0.94142 1.02134 -3.10414 -0.99422 3.12742 -0.99806 1.11186 -1.06755 1.09016 -3.08310 -0.88827 -3.02915 1.23947 -2.97267 1.16964 -0.84493 1.21461 -0.92626 -2.94083 -1.05133 3.13386 1.11706 2.92965 0.83165 -1.18515 0.97326 -1.12474 -3.14153 -2.84711 1.32350 -0.76934 -0.60903 -2.72161 1.46874 1.33022 -0.78235 -2.87519 0.93889 -1.16123 3.06969 2.85123 0.75111 -1.30115 -1.24359 2.93947 0.88721 1.32392 -0.73213 -2.88627 -0.68549 -2.74155 1.38750 -2.89423 1.33290 -0.82123 1.10091 -3.09928 -1.02901 -3.04577 -0.96277 1.10750 -0.80378 1.27921 -2.93370 0.99596 -1.21672 3.03460 3.11113 0.89845 -1.13342 -1.15105 2.91945 0.88759 1.14580 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3.07336 3.05292 0.97422 -1.11836 0.89820 -1.18050 3.01010 -1.12394 3.08054 0.98796 -3.10472 -0.97376 1.11524 1.05773 -3.09449 -1.00550 -0.96624 1.16472 -3.02947 -0.11273 -2.24513 2.01534 3.00672 0.87432 -1.14839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.003518 0.000557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.579662e-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 R63 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 26 26 12 55 14 56 24 59 25 26 60 7 10 12 27 8 15 28 9 16 29 13 14 21 11 19 22 17 20 30 13 31 32 33 18 25 17 34 35 18 36 37 38 39 40 41 23 42 43 24 44 45 46 47 48 49 50 51 24 52 53 54 26 57 58 1.4851 0.9911 1.4847 0.9904 1.4779 0.9914 1.2656 1.4474 1.0 1.565 1.5789 1.5532 1.1131 1.5434 1.5529 1.1081 1.5624 1.5475 1.1125 1.5446 1.5923 1.5515 1.5758 1.5615 1.5558 1.55 1.555 1.1131 1.5551 1.112 1.1061 1.1115 1.5623 1.5295 1.545 1.1074 1.1105 1.5658 1.1036 1.1059 1.1089 1.1069 1.1033 1.1078 1.5455 1.1055 1.1105 1.5414 1.1066 1.1111 1.103 1.1058 1.1004 1.1032 1.1004 1.108 1.5334 1.1059 1.1072 1.115 1.5306 1.1077 1.1096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A124 A125 A126 A127 12 14 24 26 7 7 7 10 10 12 6 6 6 8 8 15 7 7 7 9 9 16 8 8 8 13 13 14 6 6 6 11 11 19 10 10 10 17 17 20 1 1 1 6 6 13 9 9 9 12 12 32 2 2 2 9 9 18 7 7 7 17 17 34 8 8 8 18 18 36 11 11 11 15 15 38 14 14 14 16 16 40 10 10 10 23 23 42 11 11 11 24 24 44 9 9 9 46 46 47 10 10 10 49 49 50 19 19 19 24 24 52 3 3 3 20 20 23 4 4 14 5 5 5 25 25 57 1 2 3 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 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 26 26 26 55 56 59 60 10 12 27 12 27 27 8 15 28 15 28 28 9 16 29 16 29 29 13 14 21 14 21 21 11 19 22 19 22 22 17 20 30 20 30 30 6 13 31 13 31 31 12 32 33 32 33 33 9 18 25 18 25 25 17 34 35 34 35 35 18 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 23 42 43 42 43 43 24 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 24 52 53 52 53 53 20 23 54 23 54 54 14 26 26 25 57 58 57 58 58 107.9878 108.5707 108.6193 106.8147 112.7862 113.6632 104.6763 115.3641 106.1606 102.7146 108.3887 110.428 109.6536 109.742 109.6694 108.9479 113.688 119.8161 106.2801 103.9007 105.4006 106.7491 108.3364 98.9167 112.9967 115.0266 111.6377 109.3735 108.2134 111.7417 113.0212 108.1086 108.57 107.0424 111.3312 112.9832 106.008 111.8011 107.6657 106.6204 109.4956 111.3154 107.6347 113.4209 108.0195 106.7054 112.9479 108.668 111.4224 108.4047 108.2374 106.9476 106.4307 111.7441 108.1285 103.2782 113.4308 113.6129 113.528 109.452 108.3437 109.4903 109.5352 106.2283 103.9406 112.0674 110.9504 111.9191 110.7284 107.2918 112.4837 109.6078 109.2595 109.5647 109.3273 106.413 106.765 109.3291 110.0929 111.9885 111.8127 106.8587 114.6375 109.7923 107.334 110.4767 108.4706 105.6878 111.8912 111.8173 108.6037 107.9576 109.8227 106.6071 112.4921 110.7482 110.1501 106.7338 109.1664 107.3645 112.9479 110.5707 109.5452 107.0338 107.5802 109.0387 110.2856 110.4053 111.6538 109.2347 108.4118 106.7479 111.7536 106.6746 109.5766 111.2152 108.6143 108.9593 122.8756 118.4479 118.6631 111.3175 110.2014 110.4897 109.6139 108.7133 106.3704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 55 55 55 56 56 56 59 59 59 60 60 60 10 10 10 12 12 12 27 27 27 7 7 7 12 12 12 27 27 27 7 7 7 10 10 10 27 27 27 6 6 6 15 15 15 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 14 14 14 21 21 21 8 8 8 13 13 13 21 21 21 8 8 8 13 13 13 14 14 14 6 6 6 19 19 19 22 22 22 6 6 6 11 11 11 22 22 22 6 6 6 11 11 11 19 19 19 10 10 10 20 20 20 30 30 30 10 10 10 17 17 17 30 30 30 1 1 1 6 6 6 31 31 31 2 2 2 9 9 9 25 25 25 2 2 9 9 18 18 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 10 10 10 42 42 42 43 43 43 11 11 11 44 44 44 45 45 45 19 19 19 52 52 52 53 53 53 4 4 4 14 14 1 1 1 2 2 2 3 3 3 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 25 12 12 12 14 14 14 24 24 24 26 26 26 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 6 13 31 9 18 25 20 23 54 25 57 58 8 15 28 8 15 28 8 15 28 11 19 22 11 19 22 11 19 22 1 13 31 1 13 31 1 13 31 9 16 29 9 16 29 9 16 29 17 34 35 17 34 35 17 34 35 13 14 21 13 14 21 13 14 21 18 36 37 18 36 37 18 36 37 12 32 33 12 32 33 12 32 33 2 18 25 2 18 25 2 18 25 46 47 48 46 47 48 46 47 48 17 20 30 17 20 30 17 20 30 23 42 43 23 42 43 23 42 43 49 50 51 49 50 51 49 50 51 15 38 39 15 38 39 15 38 39 24 44 45 24 44 45 24 44 45 9 32 33 9 32 33 9 32 33 16 40 41 16 40 41 16 40 41 4 26 4 26 4 26 11 38 39 11 38 39 11 38 39 14 40 41 14 40 41 14 40 41 24 52 53 24 52 53 24 52 53 3 23 54 3 23 54 3 23 54 3 20 54 3 20 54 3 20 54 5 57 58 5 57 171.5739 45.3629 -71.2403 -150.9189 -38.8687 86.888 56.7575 178.5095 -63.684 6.1304 127.97 -114.7654 174.9083 54.6655 -65.3974 -51.3535 -171.5964 68.3407 59.9415 -60.3014 179.6357 -57.6882 -176.6019 62.5824 169.396 50.4823 -70.3334 56.3811 -62.5326 176.6517 -76.6324 48.3686 166.4241 55.8758 -179.1233 -61.0678 170.8827 -64.1164 53.9391 58.5183 -177.8542 -56.9644 179.1877 -57.1848 63.705 -61.1661 62.4614 -176.6488 -50.894 -173.5573 71.0164 -170.3213 67.0154 -48.4109 69.5922 -53.071 -168.4974 -60.2366 179.5569 64.0031 167.8563 47.6499 -67.904 55.7637 -64.4428 -179.9966 -163.1276 75.8309 -44.0801 -34.8951 -155.9366 84.1524 76.2161 -44.8254 -164.7364 53.7943 -66.5338 175.8804 163.3633 43.0352 -74.5506 -71.2527 168.4192 50.8334 75.8552 -41.9481 -165.3711 -39.2759 -157.0791 79.4979 -165.827 76.3698 -47.0532 63.0773 -177.5757 -58.9581 -174.5095 -55.1625 63.4551 -46.0534 73.2936 -168.0888 57.0643 -69.713 173.8696 178.2547 51.4775 -64.94 -65.9504 167.2723 50.8549 65.6495 -59.3852 -173.8015 -53.3264 -178.3611 67.2226 -170.1145 64.8509 -49.5654 -50.6319 69.2804 -170.5237 69.4347 -170.6529 -50.457 -174.0822 -54.1698 66.026 -55.3697 -177.5218 66.2336 72.0515 -50.1006 -166.3452 -171.1599 66.688 -49.5566 -54.5511 66.6984 -175.9415 178.9213 -59.8293 57.5309 61.5027 -177.2479 -59.8877 74.2505 -165.2709 -49.6064 -49.7657 70.7129 -173.6226 -168.5801 -48.1015 67.563 -92.2314 146.4317 29.3304 21.7857 -99.5512 143.3475 145.0884 23.7515 -93.3499 -155.7613 25.587 86.4465 -92.2052 -31.1116 150.2367 52.1942 174.3706 -69.3705 174.8363 -62.9872 53.2716 -69.051 53.1254 169.3843 7.5589 127.1923 -112.9074 128.6998 -111.6668 8.2334 -111.6403 7.9931 127.8934 56.6087 177.4218 -63.9915 -178.717 -57.9039 60.6828 -63.3104 57.5027 176.0894 174.9214 55.8242 -64.0765 51.4672 -67.63 172.4693 -64.3942 176.5086 56.6079 -177.8906 -55.7985 63.8973 60.5985 -177.3093 -57.6136 -55.3659 66.7263 -173.578 -6.4001 -128.58 115.5316 172.312 50.1321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22169999999977 AuxInfo=1/0/N:22,21,17,15,23,16,19,18,20,13,26,11,24,7,8,12,25,6,10,9,14,5,3,1,4,2/CRV:17.3,25.1/rA:60OOOO1OCCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6;s10;s1s6;s9s12;s2s9;s7;s8;s11s15;s14s16;s10;s11;s9;s10;s19;s3s20s23;s4s14;s5s25;s6;s7;s8;s11;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s1;s2;s26;s26;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4057130 0.1152370 0.1111173 -9.98435 -9.96082 -9.94922 -9.94771 -9.93650 -9.91853 -9.90406 -9.89887 -9.89375 -9.89189 -9.89118 -9.89065 -9.88885 -9.88468 -9.88214 -9.88181 -9.88136 -9.88129 -9.88095 -9.87978 -9.86054 -0.99108 -0.96820 -0.94997 -0.94954 -0.93848 -0.79338 -0.77121 -0.72587 -0.71449 -0.69790 -0.68588 -0.67254 -0.65873 -0.64354 -0.63099 -0.61587 -0.59756 -0.57293 -0.55994 -0.54693 -0.53985 -0.51938 -0.51228 -0.50295 -0.49418 -0.47616 -0.46870 -0.45847 -0.45296 -0.45213 -0.44212 -0.42643 -0.41907 -0.41289 -0.41156 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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 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 -2.6591 1.2122 1.2072 3.1619 -178.2853 -154.5086 -159.7633 -5.1278 14.7620 6.4744 -14.0995 9.6771 4.4224 -5.1278 14.7620 6.4744 -236.4527 -8.8537 16.6700 -1.3791 63.9838 76.6121 71.7673 17.8745 -6.6767 -25.1195 -10763.6919 -2072.2546 -1592.0579 -6.6315 395.8017 80.6047 37.3894 105.9357 52.4507 -2155.2570 -1710.7699 -585.4694 102.4261 13.6580 -111.4463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:22,21,17,15,23,16,19,18,20,13,26,11,24,7,8,12,25,6,10,9,14,5,3,1,4,2/CRV:17.3,25.1/rA:60OOOO1OCCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6;s10;s1s6;s9s12;s2s9;s7;s8;s11s15;s14s16;s10;s11;s9;s10;s19;s3s20s23;s4s14;s5s25;s6;s7;s8;s11;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s1;s2;s26;s26;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3894256 0.1145102 0.1110345 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= 308 308 309 311 311 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 22066 LenP2D= 68411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.77D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 307 309 311 311 312 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1194.50244809202 -1194.73357646518 -0.231128373155 -1195.05091309244 -0.317336627268 -1194.25017510905 0.800737983391 -1195.05451524910 -0.804340140045 -1195.14476598621 -0.090250737113 -1195.14514508870 -0.000379102484 -1195.14534861446 -0.000203525759 -1195.14535602467 -0.000007410219 -1195.14596234791 -0.000606323234 -1195.14596355581 -0.000001207900 -1195.14596306638 0.000000489427 -1195.14596384869 -0.000000782311 -1195.14596387667 -0.000000027977 -1195.14596387788 -0.000000001215 -1195.14596387805 -0.000000000167 -1195.14596387813 -0.000000000083 -1195.14596388 17 1.190811552975e+03 -8.228690600173e+03 3.123341490236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1473804752. IVT= 347326 IEndB= 347326 NGot= 2818572288 MDV= 1362573017 LenX= 1362573017 LenY= 1362464992 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04615681e+00 4.76917686e-01 4.74934746e-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 60 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 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 1 1 -0.010600290 0.011807512 -0.039178033 -0.025531276 -0.028681649 0.027627486 0.002949651 -0.019759844 0.029647297 0.038142800 0.018176743 -0.008380600 0.029367745 -0.020090429 -0.010948595 0.001196960 0.003351291 -0.013833339 0.000337923 -0.003193436 0.005011251 -0.008938109 0.004107321 -0.006726522 -0.007742846 -0.008261928 0.004515257 -0.001038624 -0.004694606 -0.007222040 0.002922653 0.003714892 0.006473809 -0.002952676 0.003103369 0.028268052 -0.001188834 0.006835299 0.004954400 0.009347946 0.023923897 -0.019823156 0.000845898 0.000014338 -0.000719219 -0.004713833 0.007300692 0.001710758 -0.002131298 0.000203397 -0.003964838 -0.003330082 0.013819312 -0.011827361 0.001745065 0.003184059 0.001490637 0.002509588 0.000144362 -0.008581152 -0.001563567 0.004680948 0.002221897 0.001320722 -0.001104658 -0.000529426 -0.002207045 -0.005402556 0.006009446 0.009806926 0.004101110 -0.012626990 -0.023354794 -0.012979248 -0.010651073 -0.007903052 -0.000605287 0.010090353 -0.000418413 -0.001677150 0.007605347 0.001858887 -0.000238895 -0.009050016 0.000645511 -0.005374601 0.005827590 -0.005213859 -0.003924506 -0.006129741 -0.006704192 -0.006391507 0.011810655 0.001873619 0.001577125 0.006957446 0.002955805 -0.009221846 -0.002955884 0.004476080 0.005392011 -0.001196435 0.001057218 -0.000969755 0.008713976 -0.003626548 0.005013021 0.001650374 -0.001409434 0.002383534 -0.006258503 -0.005546957 0.004856236 0.003020298 0.000273184 0.000345621 -0.007532425 0.007804414 -0.003547537 0.000367213 0.004237678 -0.001091072 0.005803458 0.005231575 -0.003951859 -0.003125105 -0.004691092 0.002142641 -0.005991340 0.005650300 -0.003293976 0.004137923 -0.005992388 0.007229723 -0.000456949 0.005282604 0.005478468 0.001542164 0.003730323 -0.005756060 -0.001347487 -0.006193966 -0.002576826 -0.000498221 0.004691126 0.004212594 -0.002797135 0.005686922 -0.003832367 0.000266295 -0.008191614 0.002952636 0.000484499 -0.004415764 -0.005211210 0.001457160 0.005107795 0.003412685 0.005702224 -0.007407600 -0.000147375 -0.012701681 0.009257117 -0.011553123 -0.004191404 0.008207496 0.007923984 0.010704880 -0.000038626 -0.002943461 -0.007291378 -0.015942441 0.000403482 0.001515612 -0.008998621 0.011419446 0.008489179 0.009466310 0.003265020 0.012459113 0.039178033 0.009562308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1195.18719179461 -1195.18720316507 -0.000011370461 -1195.18720284878 0.000000316291 -1195.18720337590 -0.000000527121 -1195.18720338989 -0.000000013990 -1195.18720339982 -0.000000009930 -1195.18720340039 -0.000000000568 -1195.18720340038 0.000000000008 -1195.18720340 8 1.189196027815e+03 -8.183176486305e+03 3.101543536129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1473804752. IVT= 347326 IEndB= 347326 NGot= 2818572288 MDV= 1362573017 LenX= 1362573017 LenY= 1362464992 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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41.550908 41.564101 29.116837 29.117251 29.117786 29.118728 29.118204 15.953471 15.958337 15.957006 15.959380 15.960334 15.958007 15.956592 15.959673 15.955216 15.956815 15.957275 15.955836 15.956722 15.958044 15.957091 15.956036 15.957021 15.957023 15.956194 15.955095 15.955430 2.525298 2.517952 2.508854 2.638234 2.520574 1.388004 1.338813 1.460223 1.406903 1.426213 1.574399 1.576731 1.477373 1.498656 1.495097 1.451834 1.454970 1.420244 1.437795 1.423235 1.455384 1.379143 1.485383 1.582581 1.419622 1.493370 1.225931 1.263068 1.526955 1.155109 1.415555 1.467342 1.169379 1.107106 1.195453 1.244535 1.113591 1.153559 1.204930 1.872708 1.178908 1.351803 1.302921 1.192254 1.327719 1.433514 1.164841 1.319751 1.245111 1.428238 1.420857 1.317974 1.410191 1.450393 1.407916 1.282551 1.289959 1.269691 1.690500 1.495243 1.898727 1.759742 1.545604 1.582741 1.700053 1.619029 1.970208 1.443820 1.569511 1.582135 2.200149 2.194116 2.223419 2.170916 2.067396 1.470859 1.403017 1.436210 1.672053 1.402335 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105.845394 105.845642 105.844159 1.189196027815D+03 PT21548.100S 2017-04-14T01:01:53.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 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|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13223 0.85953 0.93624 0.91423 1.26073 1.14757 1.07254 0.43455 0.34712 0.31512 1.13225 0.85947 0.93772 0.91902 1.18364 1.29844 0.99214 0.39451 0.47606 0.24374 1.13228 0.85949 0.94170 0.90837 1.25257 1.17943 1.03727 0.42946 0.38300 0.29676 1.13250 0.85914 0.97776 0.85226 1.17351 1.26483 0.94527 0.26765 0.35644 0.31830 1.13228 0.85951 0.94566 0.89113 1.07094 1.30444 1.09273 0.31667 0.50416 0.29008 1.17431 0.81389 0.71481 0.65673 0.85731 0.85287 0.90944 0.00487 0.02996 0.14694 1.17427 0.81387 0.71747 0.60026 0.86854 0.85860 0.90945 0.04670 0.02776 0.13788 1.17428 0.81386 0.71732 0.61285 0.87811 0.85376 0.90695 0.03609 0.04411 0.11683 1.17434 0.81379 0.71842 0.55471 0.84700 0.88215 0.85761 -0.06223 -0.02737 -0.16608 1.17437 0.81388 0.71632 0.56920 0.84259 0.85903 0.86272 -0.03838 -0.08560 -0.09497 1.17431 0.81399 0.71809 0.61191 0.88998 0.86740 0.86740 0.06457 0.01698 0.04866 1.17437 0.81388 0.72966 0.65654 0.90305 0.93749 0.72406 0.07102 0.23008 -0.03279 1.17424 0.81398 0.71786 0.68647 0.87350 0.88109 0.93043 0.10947 0.13453 0.34240 1.17436 0.81366 0.73871 0.54525 0.91889 0.90087 0.73742 0.04994 0.04925 -0.05807 1.17423 0.81412 0.72068 0.64181 0.87692 0.89898 0.90920 0.07645 0.19739 0.22005 1.17423 0.81414 0.72022 0.63054 0.86000 0.90302 0.92278 0.08870 0.17087 0.30188 1.17423 0.81411 0.71919 0.65899 0.87915 0.88560 0.91903 0.12121 0.12641 0.20482 1.17423 0.81410 0.72031 0.62116 0.90239 0.85250 0.93013 0.15493 0.08528 0.29048 1.17425 0.81410 0.71944 0.67119 0.91085 0.89312 0.87493 0.20211 0.17651 0.10681 1.17425 0.81408 0.72297 0.62712 0.91077 0.88497 0.89090 0.22012 0.12620 0.19316 1.17418 0.81419 0.71915 0.74622 0.93784 0.92478 0.87186 0.25160 0.24141 0.16705 1.17421 0.81418 0.72323 0.72310 0.92225 0.93936 0.86464 0.21644 0.28137 0.15678 1.17422 0.81415 0.72351 0.61689 0.90869 0.89619 0.88851 0.18706 0.14852 0.10234 1.17438 0.81406 0.74262 0.52513 0.93061 0.91046 0.73028 0.19248 0.08864 -0.03009 1.17457 0.81354 0.79337 0.35958 0.89735 0.92671 0.66509 0.13241 0.05164 0.18171 1.17425 0.81409 0.74363 0.60376 0.78069 0.89858 0.97565 0.05185 0.12718 0.24172 0.52092 0.25339 0.52434 0.21615 0.51929 0.21845 0.52225 0.27715 0.52895 0.26560 0.51399 0.22726 0.52386 0.25427 0.52111 0.25639 0.52151 0.25755 0.52145 0.24747 0.52131 0.23149 0.51941 0.28345 0.52075 0.25709 0.51369 0.22028 0.51826 0.26752 0.52139 0.25029 0.51810 0.27374 0.51894 0.23147 0.52034 0.29592 0.51724 0.24012 0.51771 0.27869 0.51274 0.20296 0.51944 0.25979 0.51238 0.23157 0.51671 0.28108 0.51749 0.26952 0.51773 0.26014 0.52593 0.28276 0.49926 0.16003 0.49498 0.15866 0.51650 0.24344 0.51958 0.22910 0.50054 0.16792 0.49925 0.16083 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 60 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 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 H H -0.419856 -0.437009 -0.420331 -0.147669 -0.407608 -0.161127 -0.154783 -0.154154 0.407659 0.380842 -0.073293 -0.207359 -0.663970 0.129727 -0.529843 -0.586380 -0.502725 -0.545507 -0.543294 -0.564549 -0.848281 -0.815552 -0.460076 -0.078563 0.004008 -0.411401 0.225697 0.259507 0.262251 0.200600 0.205450 0.258749 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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 60 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 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 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|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13235 0.85943 0.94219 0.93281 1.20710 1.19592 1.03326 0.41219 0.40633 0.33241 1.13234 0.85940 0.94100 0.93757 1.25813 1.22370 0.95620 0.47553 0.44351 0.23592 1.13237 0.85942 0.94585 0.92493 1.25942 1.16571 1.00616 0.44966 0.39909 0.30075 1.13255 0.85912 0.97381 0.88370 1.12212 1.22012 1.02179 0.31551 0.40809 0.29643 1.13234 0.85950 0.94650 0.89961 1.08791 1.16835 1.18628 0.33780 0.43629 0.39276 1.17432 0.81389 0.71511 0.65209 0.86097 0.85177 0.90405 -0.00043 0.01660 0.13722 1.17430 0.81388 0.71613 0.62251 0.86068 0.85607 0.90458 0.04948 0.03325 0.14522 1.17433 0.81387 0.71681 0.62103 0.87158 0.84016 0.90583 0.03647 0.03360 0.10628 1.17441 0.81378 0.72094 0.55627 0.82428 0.87718 0.85473 -0.04224 -0.02117 -0.13066 1.17439 0.81388 0.71623 0.56552 0.83990 0.85603 0.86097 -0.01338 -0.07794 -0.09371 1.17435 0.81400 0.71741 0.62077 0.88555 0.86283 0.85684 0.06659 0.01820 0.04169 1.17447 0.81387 0.73043 0.67355 0.89789 0.93193 0.69649 0.07489 0.21069 -0.02082 1.17427 0.81403 0.71600 0.69548 0.86412 0.87678 0.93013 0.11853 0.12991 0.31919 1.17451 0.81367 0.73493 0.58896 0.88262 0.88923 0.72604 0.02726 0.02365 0.00344 1.17428 0.81414 0.71946 0.65793 0.86714 0.89144 0.90068 0.07771 0.19476 0.20451 1.17428 0.81417 0.71984 0.64733 0.84422 0.89841 0.91896 0.08940 0.17290 0.27493 1.17428 0.81414 0.71801 0.67346 0.86808 0.87838 0.91509 0.12084 0.12483 0.20371 1.17429 0.81413 0.72005 0.64833 0.90433 0.83090 0.92267 0.17709 0.08175 0.26729 1.17429 0.81411 0.71768 0.68627 0.90649 0.88746 0.86668 0.19726 0.16788 0.10840 1.17429 0.81412 0.72156 0.63981 0.90546 0.87896 0.88184 0.21909 0.12189 0.18030 1.17420 0.81421 0.71811 0.74695 0.93588 0.92134 0.86716 0.23741 0.25904 0.16585 1.17423 0.81420 0.72210 0.72927 0.91661 0.93622 0.85954 0.21131 0.27706 0.15552 1.17426 0.81417 0.72287 0.62918 0.90213 0.89210 0.87735 0.18347 0.14639 0.09848 1.17447 0.81405 0.74064 0.54772 0.91970 0.89877 0.71142 0.18978 0.08462 -0.02195 1.17467 0.81357 0.79178 0.41421 0.83925 0.86191 0.74088 0.12209 0.09207 0.10772 1.17433 0.81414 0.74243 0.61328 0.82137 0.87396 0.92086 0.11388 0.13626 0.14763 0.51588 0.27429 0.51782 0.22322 0.51435 0.23401 0.51672 0.29396 0.52015 0.27151 0.50768 0.22435 0.51421 0.27927 0.51665 0.26859 0.51567 0.27643 0.51682 0.26123 0.51557 0.23944 0.51425 0.29419 0.51602 0.26608 0.50956 0.21620 0.51377 0.27679 0.51671 0.25340 0.51345 0.28647 0.51452 0.25364 0.51420 0.30497 0.51319 0.24904 0.51207 0.27235 0.50876 0.21262 0.51545 0.26975 0.50772 0.22804 0.51212 0.29503 0.51298 0.27344 0.51348 0.27215 0.51712 0.30342 0.49007 0.17101 0.48674 0.17349 0.50884 0.24003 0.50572 0.26608 0.49123 0.18131 0.47059 0.16335 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 60 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 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 H H -0.453988 -0.463300 -0.443358 -0.233239 -0.447341 -0.125586 -0.176108 -0.119955 0.372473 0.358125 -0.058247 -0.183385 -0.638439 0.135683 -0.502054 -0.554442 -0.490820 -0.540836 -0.526530 -0.537300 -0.840137 -0.796060 -0.440397 -0.059221 0.041846 -0.358146 0.209829 0.258953 0.251643 0.189320 0.208343 0.267970 0.206529 0.214753 0.207901 0.221952 0.244986 0.191558 0.217909 0.274240 0.209439 0.229885 0.200080 0.231838 0.180824 0.237770 0.215577 0.278616 0.214807 0.264241 0.192852 0.213578 0.214369 0.179460 0.338917 0.339770 0.251137 0.228197 0.327459 0.366061 0.00000 -8.45037157e-01 1.34833446e+00 3.47470501e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1479 3.4271 0.8832 4.1399 -175.1464 -159.6728 -161.2559 3.5684 6.6706 10.7983 -9.7880 5.6856 4.1024 3.5684 6.6706 10.7983 -170.9175 21.8635 30.0315 -12.9857 115.6680 20.5381 49.2126 30.2999 -11.3174 -1.0627 -10408.0813 -2149.6689 -1666.4324 301.9371 -87.1694 214.3010 84.6519 17.2133 116.8017 -2290.9873 -1852.8444 -629.1507 270.6463 -27.2246 -57.4888 0 -1195.1872034 8.637E-9 1.818E-5 -7.2771395,4.2270772,3.0500623,2.6529885,4.9594345,8.0282736 C01 [X(C21H34O5)] -0.8450372 1.3483345 0.3474705 @ 0.000022820 0.000027781 0.000061257 -0.000027141 -0.000010111 0.000023397 -0.000002372 0.000004517 -0.000034934 0.000024560 0.000029192 -0.000017517 0.000019252 -0.000027523 -0.000007355 0.000016750 0.000003277 0.000017240 0.000027521 -0.000023785 0.000005062 -0.000040456 -0.000007737 -0.000020334 0.000039237 0.000007246 0.000031608 -0.000007091 -0.000015850 -0.000002792 -0.000006315 -0.000012213 0.000016944 0.000015850 -0.000010858 -0.000061625 0.000001537 -0.000006530 0.000018064 0.000012107 -0.000025627 -0.000011739 -0.000006200 0.000009839 0.000009634 -0.000006338 0.000019673 0.000010544 -0.000011423 0.000004994 -0.000007840 0.000021059 0.000068940 -0.000020825 -0.000000293 -0.000002890 -0.000000291 0.000012709 0.000008485 -0.000010000 -0.000044011 0.000045048 -0.000053205 -0.000026140 -0.000007180 0.000002740 0.000018268 -0.000014435 0.000003540 -0.000006228 -0.000023448 0.000063914 -0.000026083 -0.000048121 -0.000002120 -0.000015658 0.000051648 0.000020617 0.000003185 0.000006852 -0.000007927 -0.000008172 -0.000003367 0.000002552 0.000005047 -0.000003257 0.000003156 -0.000008299 -0.000007624 0.000002433 0.000015700 -0.000000906 0.000012234 -0.000004417 0.000007637 0.000002358 0.000011696 0.000015461 0.000004154 -0.000011230 -0.000005787 -0.000004335 0.000000743 -0.000001976 -0.000002328 0.000005383 0.000001902 -0.000011098 0.000001197 -0.000014608 -0.000010602 -0.000000203 -0.000017171 -0.000000665 -0.000006428 -0.000013248 -0.000000956 -0.000019540 0.000020744 -0.000013025 -0.000023526 -0.000000512 -0.000009494 0.000000306 -0.000003762 0.000007619 0.000001578 -0.000009154 0.000007683 -0.000002266 -0.000004801 0.000002005 -0.000000118 -0.000014104 0.000002044 0.000005033 -0.000016521 -0.000001003 0.000009342 -0.000004307 -0.000005422 0.000002150 -0.000005678 0.000004214 -0.000008663 -0.000012873 0.000002122 -0.000000964 -0.000002061 0.000008653 0.000002057 -0.000009509 0.000004860 0.000005870 0.000001085 0.000007217 0.000000544 0.000002077 0.000003384 0.000001557 -0.000011490 0.000004827 -0.000010765 -0.000011957 -0.000010225 0.000001004 0.000012844 -0.000006922 0.000011047 0.000006029 -0.000010176 0.000000682 0.000032671 -0.000016808 0.000010133 -0.000005509 0.000020145 0.000004411 0.000028552 -0.000024659 332.22169999999977 AuxInfo=1/0/N:22,21,17,15,23,16,19,18,20,13,26,11,24,7,8,12,25,6,10,9,14,5,3,1,4,2/CRV:17.3,25.1/rA:60OOOO1OCCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6;s10;s1s6;s9s12;s2s9;s7;s8;s11s15;s14s16;s10;s11;s9;s10;s19;s3s20s23;s4s14;s5s25;s6;s7;s8;s11;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s1;s2;s26;s26;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000005864 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C21H34O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.22169999999977 0 1 AuxInfo=1/0/N:22,21,17,15,23,16,19,18,20,13,26,11,24,7,8,12,25,6,10,9,14,5,3,1,4,2/CRV:17.3,25.1/rA:60OOOO1OCCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6;s10;s1s6;s9s12;s2s9;s7;s8;s11s15;s14s16;s10;s11;s9;s10;s19;s3s20s23;s4s14;s5s25;s6;s7;s8;s11;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s1;s2;s26;s26;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21035.inp" -scrdir="/scratch/" chk=000005864-Freq.chk nprocshared=12 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 000005864 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 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 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 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 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 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 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 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| 0.000497 0.000143 0.064174 0.022343 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.021352e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2697.2497018138 328 760 328 100 100 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 60 60 60 1.00e+00 60 T C21H34O5 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 0 332.22169999999977 AuxInfo=1/0/N:22,21,17,15,23,16,19,18,20,13,26,11,24,7,8,12,25,6,10,9,14,5,3,1,4,2/CRV:17.3,25.1/rA:60OOOO1OCCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6;s10;s1s6;s9s12;s2s9;s7;s8;s11s15;s14s16;s10;s11;s9;s10;s19;s3s20s23;s4s14;s5s25;s6;s7;s8;s11;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s1;s2;s26;s26;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3894256 0.1145102 0.1110345 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= 25200 NPrTT= 125898 LenC2= 22066 LenP2D= 68411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.77D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 313 313 313 314 315 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1194.57703618889 -1194.79205213918 -0.215015950295 -1195.07492945155 -0.282877312367 -1194.02843289111 1.046496560440 -1195.06624751823 -1.037814627121 -1195.18628281250 -0.120035294277 -1195.18656116774 -0.000278355235 -1195.18686810630 -0.000306938560 -1195.18687963688 -0.000011530577 -1195.18696918067 -0.000089543797 -1195.18697006718 -0.000000886502 -1195.18696975637 0.000000310801 -1195.18697067117 -0.000000914792 -1195.18697071847 -0.000000047299 -1195.18697071970 -0.000000001240 -1195.18697071982 -0.000000000111 -1195.18697071983 -0.000000000010 -1195.18697072 17 1.189197181446e+03 -8.183177302767e+03 3.101543448787e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1473805304. IVT= 347878 IEndB= 347878 NGot= 2818572288 MDV= 1362572465 LenX= 1362572465 LenY= 1362464440 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= 53956 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 2818571356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1473474795. 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.48D+02 2.78D+00. AX will form 180 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 5.00D+01 1.37D+00. 180 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.37D-02 2.48D-02. 180 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 2.68D-05 4.19D-04. 87 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 2.63D-09 4.00D-06. 4 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.74D-13 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 811 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.605 4.482 218.181 -5.162 -1.081 205.005 394.477 1.551 374.528 -17.970 13.384 377.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9535.200S 2017-04-14T01:15:19.000+02:00 -18.78227 -18.78202 -18.75819 -18.75393 -18.75088 -10.00205 -9.97954 -9.95456 -9.95209 -9.94246 -9.92609 -9.91114 -9.90545 -9.90011 -9.90010 -9.89946 -9.89923 -9.89811 -9.89757 -9.89014 -9.88952 -9.88820 -9.88469 -9.88454 -9.88038 -9.86333 -0.98179 -0.95061 -0.92540 -0.92203 -0.91711 -0.79025 -0.76851 -0.72447 -0.71312 -0.69309 -0.68668 -0.67107 -0.65888 -0.64174 -0.62944 -0.61177 -0.59527 -0.57116 -0.55824 -0.54286 -0.53906 -0.51513 -0.50635 -0.49658 -0.48598 -0.47698 -0.46333 -0.45291 -0.44405 -0.43830 -0.42842 -0.42626 -0.41614 -0.41503 -0.40799 -0.40590 -0.39760 -0.39061 -0.38296 -0.37533 -0.37142 -0.36544 -0.35497 -0.35161 -0.35009 -0.34454 -0.34235 -0.33842 -0.33339 -0.33017 -0.32300 -0.32044 -0.31490 -0.31067 -0.30522 -0.30221 -0.30095 -0.29509 -0.29007 -0.28478 -0.28120 -0.28016 -0.27686 -0.27553 -0.26818 -0.26323 -0.25942 -0.25349 -0.24408 -0.23345 -0.22273 -0.21614 -0.21205 -0.21034 -0.08815 0.02292 0.03525 0.04579 0.05429 0.06512 0.06806 0.07495 0.07602 0.08428 0.08536 0.09570 0.10019 0.10378 0.10676 0.11220 0.11811 0.12304 0.12349 0.12668 0.12948 0.13414 0.13891 0.14095 0.14563 0.14776 0.15116 0.15189 0.15557 0.15837 0.16245 0.16604 0.16652 0.17448 0.17694 0.18188 0.18333 0.18593 0.18765 0.19304 0.19666 0.20037 0.20434 0.20585 0.21151 0.21785 0.21825 0.22440 0.22798 0.22928 0.23319 0.23477 0.24295 0.24483 0.24916 0.25261 0.25514 0.26074 0.26324 0.27232 0.28033 0.28694 0.29266 0.29912 0.30181 0.30528 0.31529 0.31822 0.32901 0.32917 0.33616 0.34147 0.34793 0.35554 0.35706 0.36478 0.37242 0.37838 0.38159 0.38580 0.38789 0.39139 0.39740 0.40434 0.40794 0.42281 0.43100 0.43404 0.43647 0.44212 0.44640 0.45318 0.45853 0.46926 0.47818 0.47967 0.48483 0.49494 0.50592 0.50845 0.50920 0.51896 0.52274 0.53407 0.54652 0.54742 0.54928 0.56021 0.57106 0.57382 0.57780 0.58429 0.59745 0.60469 0.62598 0.62887 0.64700 0.65653 0.66190 0.66810 0.68545 0.69464 0.72601 0.73753 0.74825 0.75837 0.78358 0.79170 0.80822 0.80899 0.81760 0.82630 0.83643 0.84356 0.84634 0.86958 0.88382 0.88722 0.89782 0.90967 0.91578 0.92428 0.92794 0.93848 0.95024 0.95330 0.97110 0.97586 0.98093 0.99160 0.99596 1.01237 1.01925 1.02227 1.03224 1.04422 1.04491 1.05858 1.06876 1.08011 1.09045 1.10479 1.10687 1.11582 1.11741 1.12783 1.13455 1.14385 1.15828 1.16172 1.17614 1.18259 1.19677 1.20330 1.20732 1.21446 1.23366 1.23457 1.24100 1.24798 1.26118 1.27481 1.28815 1.30705 1.32140 1.34802 1.36579 1.38258 1.40496 1.44579 1.44716 1.48437 1.49073 1.51861 1.55372 1.59625 1.64644 1.67178 1.71549 1.77287 1.80983 1.84567 22.40911 22.47811 22.52257 22.57779 22.58895 22.60277 22.61337 22.62315 22.62924 22.64964 22.67094 22.67912 22.68729 22.69680 22.71058 22.71484 22.71749 22.73528 22.75415 22.76227 22.77884 41.49515 41.53722 41.54188 41.55090 41.56410 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 60 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 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 H H -0.453993 -0.463362 -0.443357 -0.233212 -0.447327 -0.125429 -0.176552 -0.119991 0.373040 0.358218 -0.056780 -0.183483 -0.638769 0.136046 -0.501712 -0.554387 -0.491711 -0.540878 -0.526481 -0.537885 -0.840413 -0.796126 -0.440445 -0.059317 0.041852 -0.358271 0.209773 0.259018 0.251525 0.189140 0.208381 0.267884 0.206507 0.214747 0.207862 0.221946 0.245057 0.191577 0.217938 0.274228 0.209408 0.229874 0.200108 0.231893 0.180824 0.237829 0.215615 0.278699 0.214731 0.264245 0.192846 0.213591 0.214349 0.179532 0.338931 0.339759 0.251157 0.228245 0.327455 0.366050 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 O O C C C C C C C C C C C C C C C C C C C C C -0.115062 -0.123603 -0.115903 -0.233212 -0.081277 0.084344 0.082466 0.131534 0.373040 0.358218 0.132361 0.024898 -0.164378 0.136046 -0.079103 -0.087384 -0.082196 -0.057242 -0.096500 -0.125168 -0.108269 -0.124304 -0.012504 0.120215 0.041852 0.121131 0.00000 8.76982177e-01 1.24609915e+00 -5.76373012e-01 2.72605201e+02 4.48163151e+00 2.18181067e+02 -5.16238108e+00 -1.08052892e+00 2.05004786e+02 -20.7435 -4.7391 0.0003 0.0005 0.0006 4.3209 26.8646 37.8329 51.1927 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9230 37.7865 51.1259 68.9528 79.4615 109.6669 126.5066 133.9762 146.6703 168.4220 174.5949 189.6911 211.8811 216.4997 225.8875 244.7599 251.0833 261.9981 267.6101 274.2096 287.9544 290.1368 313.5612 313.6260 320.6627 328.5520 329.3688 334.6260 357.8787 368.4196 379.6314 387.1394 402.9446 404.5159 424.3123 451.9315 458.2816 460.4280 468.0697 476.9106 507.6999 530.6572 538.9712 576.5770 586.3528 609.1069 626.2998 661.2408 729.0524 742.3127 754.0086 776.5296 787.7029 800.2696 821.1915 838.2257 849.7519 861.2578 894.2449 902.9429 908.4404 912.5581 919.0808 931.7463 945.2059 949.9422 968.0062 982.3618 986.5786 996.8544 1007.9051 1016.5094 1021.1083 1024.7590 1028.7374 1043.1782 1044.2696 1059.1816 1066.0226 1072.4961 1093.3154 1097.7049 1101.3202 1112.0492 1119.3968 1131.6928 1137.7102 1145.2070 1160.5344 1162.8895 1169.8531 1175.8603 1190.8488 1196.0664 1207.4767 1208.9523 1225.5218 1237.2874 1242.7318 1243.9595 1248.7486 1254.9047 1267.3759 1275.0503 1278.8503 1284.7599 1285.3328 1301.0299 1302.4949 1312.4728 1314.3033 1322.1627 1325.7170 1330.7542 1337.7681 1341.2027 1347.1196 1350.0877 1351.5668 1357.2624 1369.0971 1380.8370 1383.3972 1391.5746 1399.3706 1407.9622 1430.9016 1458.6019 1463.1248 1464.8893 1465.6448 1468.0198 1470.6019 1475.6537 1478.7935 1482.5721 1486.6957 1496.5475 1497.8461 1592.7630 2920.6882 2933.4572 2936.2193 2942.8010 2944.5872 2952.1860 2954.8683 2959.4073 2966.0699 2972.2517 2975.5685 2979.8807 2989.3189 2991.1034 2993.3447 2996.0287 3002.4137 3015.9266 3018.1881 3029.3092 3034.4960 3040.1540 3041.7153 3052.1674 3057.8344 3067.5451 3073.2766 3079.0037 3112.5709 3115.3455 3416.6512 3548.5730 3549.2946 3562.0402 5.2674 5.2047 8.0087 4.8329 4.2321 2.6036 2.9764 3.5670 2.5877 3.1275 2.4560 1.8038 4.3768 2.9770 3.3607 2.4901 3.0139 1.3237 1.2158 2.1945 2.0765 3.0749 2.3320 1.3514 1.1943 3.7885 3.5446 3.0476 3.0768 2.7666 2.8246 3.1849 1.6552 2.8637 2.8695 2.6347 2.0412 2.8151 2.0567 2.4819 3.4021 3.1584 4.2061 2.7327 3.0128 2.8996 3.4489 2.8582 3.6063 2.8789 4.3980 2.6210 1.9924 2.1295 2.3081 2.6289 2.4329 2.4836 2.3042 2.5964 2.0695 1.8838 2.1763 2.0700 1.7572 1.9319 2.3753 2.3589 2.9452 2.7398 2.6236 1.9748 2.9240 2.0070 1.7820 2.1212 2.2441 2.4948 1.9897 2.3314 1.8863 1.8550 1.5403 1.6874 2.0528 2.0381 1.8042 1.4288 2.2356 1.7661 1.3284 1.8021 1.9089 1.6524 1.2687 1.6262 1.7315 1.4174 1.4623 1.4008 1.4766 1.3296 1.5590 1.5465 1.4280 1.4728 1.3293 1.5469 1.3419 1.3907 1.3817 1.3715 1.4323 1.3852 1.4090 1.4339 1.4491 1.4310 1.3811 1.3126 1.3838 1.3709 1.4672 1.2595 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