Gaussian 09 GINC-KIMIK2161 CBGUSER 000152266 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 300.2228999999998 0 1 AuxInfo=1/0/N:24,19,15,17,14,13,12,21,18,22,11,20,16,23,6,10,5,7,8,9,4,2,3,1/CRV:10.3,12.3,13.3,14.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s7;s4;s7s8;s5;s10s12;s6;s4;s9;s14s16;s9;s9;s2s10;s18;s16;s3s21s22;s20;s5;s6;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s1;s21;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23517.inp" -scrdir="/scratch/" chk=000152266.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 000152266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 21 22 22 24 24 24 8 48 20 23 5 8 10 15 6 12 25 7 14 26 9 11 27 11 28 16 18 19 13 20 29 30 31 13 32 33 34 35 17 36 37 38 39 40 17 22 41 42 21 43 44 45 46 47 24 23 49 50 23 51 52 53 54 1.4279 0.9717 1.2301 1.2294 1.5473 1.5422 1.5483 1.5542 1.5333 1.5261 1.1024 1.5611 1.5343 1.0953 1.5784 1.5566 1.1022 1.5434 1.0959 1.5342 1.5569 1.5456 1.5427 1.4974 1.0972 1.0958 1.0942 1.5386 1.0947 1.0955 1.095 1.0966 1.523 1.0962 1.0978 1.0946 1.0962 1.0929 1.5101 1.3436 1.097 1.097 1.5207 1.0991 1.0965 1.0945 1.095 1.0963 1.5048 1.5054 1.0958 1.0945 1.4806 1.0849 1.0928 1.0911 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 5 8 8 10 4 4 4 6 6 12 5 5 5 7 7 14 6 6 6 9 9 11 1 1 1 4 4 11 7 7 7 16 16 18 4 4 4 13 13 20 7 7 7 8 8 30 5 5 5 13 13 32 10 10 10 12 12 34 6 6 6 17 17 36 4 4 4 38 38 39 9 9 17 14 14 14 16 16 41 9 9 9 21 21 43 9 9 9 45 45 46 2 2 10 18 18 18 23 23 49 16 16 23 3 3 21 20 20 20 52 52 53 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 48 8 10 15 10 15 15 6 12 25 12 25 25 7 14 26 14 26 26 9 11 27 11 27 27 4 11 28 11 28 28 16 18 19 18 19 19 13 20 29 20 29 29 8 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 17 36 37 36 37 37 38 39 40 39 40 40 17 22 22 16 41 42 41 42 42 21 43 44 43 44 44 45 46 47 46 47 47 10 24 24 23 49 50 49 50 50 23 51 51 21 22 22 52 53 54 53 54 54 107.682 108.4564 98.967 113.3776 116.0401 109.1449 110.6402 112.948 103.5262 108.7502 118.6984 106.6434 105.7937 109.0901 111.3023 109.1646 110.0671 109.7188 107.4718 112.8164 111.7398 105.7672 113.8118 106.2156 105.7225 110.5601 108.558 107.1136 111.1971 110.9205 108.3583 109.5315 108.3007 111.9865 109.9524 108.1757 108.8833 104.3711 114.1516 111.4063 112.4496 106.4232 107.8045 113.7371 108.9559 110.1758 107.6853 109.1303 106.9043 103.9077 112.0905 111.5318 111.1915 110.5791 107.578 106.3297 114.0992 109.7676 109.8148 110.2639 106.585 111.2133 110.1902 110.1518 108.6451 109.6889 106.8413 112.6721 110.6476 112.8184 107.2414 106.6334 106.4519 116.6689 124.0157 119.305 112.0823 109.5407 108.6104 108.9202 111.3041 106.2049 113.6622 109.4232 110.7212 107.9349 108.3879 106.4228 112.2783 111.6173 111.5307 107.4511 106.7975 106.8547 121.6347 121.6408 116.7244 110.3875 109.1096 111.8619 108.5022 108.7757 108.1196 121.4129 121.8799 116.6171 121.8439 119.8884 118.152 109.8614 110.1689 109.4224 110.3021 108.3828 108.6657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 48 48 8 8 8 10 10 10 15 15 15 5 5 5 10 10 10 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 10 10 10 4 4 4 12 12 12 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 14 14 14 26 26 26 5 5 5 7 7 7 26 26 26 6 6 6 11 11 11 27 27 27 6 6 6 9 9 9 27 27 27 1 1 1 4 4 4 28 28 28 7 7 18 18 19 19 7 7 7 16 16 16 19 19 19 7 7 7 16 16 16 18 18 18 4 4 4 20 20 20 29 29 29 4 4 13 13 29 29 5 5 5 32 32 32 33 33 33 6 6 6 36 36 36 37 37 37 9 9 9 22 22 22 9 9 17 17 9 9 9 43 43 43 44 44 44 2 2 2 10 10 10 18 18 49 49 50 50 16 16 51 51 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 8 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 23 4 11 28 6 12 25 6 12 25 6 12 25 1 11 28 1 11 28 1 11 28 13 20 29 13 20 29 13 20 29 38 39 40 38 39 40 38 39 40 7 14 26 7 14 26 7 14 26 13 32 33 13 32 33 13 32 33 9 11 27 9 11 27 9 11 27 17 36 37 17 36 37 17 36 37 16 18 19 16 18 19 16 18 19 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 17 22 17 22 17 22 21 43 44 21 43 44 21 43 44 45 46 47 45 46 47 45 46 47 12 34 35 12 34 35 12 34 35 2 24 2 24 2 24 10 34 35 10 34 35 10 34 35 16 41 42 16 41 42 16 41 42 14 41 42 14 41 42 23 51 23 51 23 49 50 23 49 50 23 49 50 52 53 54 52 53 54 3 22 3 22 3 22 3 21 3 21 -77.3537 160.419 43.6115 -61.3587 168.9835 56.8177 177.2288 47.5711 -64.5947 60.0361 -69.6216 178.2126 -64.6119 56.055 176.7126 45.628 166.2949 -73.0475 171.4251 -67.9081 52.7495 -40.7039 -163.8592 73.7482 -156.4134 80.4312 -41.9614 78.5505 -44.6049 -166.9975 62.5875 -177.3673 -58.2308 -176.4046 -56.3594 62.777 -47.5503 72.4949 -168.3686 59.1349 -179.2194 -60.7506 -179.4421 -57.7964 60.6724 -60.265 61.3807 179.8495 -36.1386 -156.298 83.0038 -162.2157 77.6249 -43.0734 78.1685 -41.9909 -162.6892 178.2689 -51.9915 62.5734 55.8773 -174.383 -59.8182 -62.1884 67.5513 -177.8839 -178.9356 60.5252 -57.1053 -57.86 -178.3993 63.9702 61.5835 -58.9557 -176.5862 -49.222 -169.135 70.7887 -177.8952 62.1918 -57.8844 66.2048 -53.7082 -173.7845 50.4914 170.6192 -72.3961 179.7102 -60.1619 56.8227 -64.101 56.0268 173.0115 69.0925 -51.75 -167.4488 -52.7464 -173.5889 70.7122 -174.9017 64.2558 -51.4431 47.3627 -133.818 166.2593 -14.9214 -74.9522 103.8671 164.4255 43.6952 -73.2995 44.7764 -75.9539 167.0514 -73.5765 165.6931 48.6985 -52.2853 68.4419 -172.111 68.5143 -170.7584 -51.3113 -172.0209 -51.2936 68.1535 19.7182 -101.4807 138.9797 143.9726 22.7737 -96.7659 -98.2069 140.5943 21.0546 87.2763 -92.8358 -31.3823 148.5056 -148.3826 31.5053 9.9684 133.8738 -108.9683 130.7342 -105.3603 11.7976 -109.8231 14.0823 131.2402 55.1249 -65.8923 178.5142 176.5709 55.5537 -60.0398 -66.9742 172.0086 56.4151 -51.25 70.1246 -173.1112 129.8722 -108.7531 8.0111 -4.3714 179.1977 174.4187 -2.0122 -55.1044 -174.2516 66.1673 66.4585 -52.6887 -172.2698 -178.6599 62.1929 -57.3882 124.8542 -113.4305 5.9784 -55.0337 66.6816 -173.9095 -148.7001 35.2172 -29.1847 154.7326 88.2119 -87.8708 177.6962 -6.142 -5.6937 170.4682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 104790 LenC2= 18494 LenP2D= 58465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.44D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00220 0.00245 0.00284 0.00425 0.00500 0.00539 0.00608 0.00738 0.00796 0.00882 0.01138 0.01178 0.01214 0.01426 0.01633 0.01958 0.02180 0.02331 0.02703 0.02789 0.02860 0.03277 0.03409 0.03431 0.03591 0.03851 0.04130 0.04234 0.04340 0.04354 0.04526 0.04599 0.04679 0.04728 0.04748 0.04861 0.04937 0.04991 0.05078 0.05244 0.05286 0.05329 0.05404 0.05461 0.05474 0.05528 0.05610 0.05694 0.05819 0.05974 0.06087 0.06208 0.06897 0.06946 0.06981 0.07032 0.07147 0.07376 0.07532 0.07676 0.07956 0.08118 0.08451 0.08486 0.08592 0.09260 0.09430 0.09454 0.10044 0.11125 0.11569 0.11582 0.12314 0.13232 0.13873 0.14569 0.15146 0.15493 0.15758 0.15904 0.15987 0.16000 0.16001 0.16009 0.16047 0.16061 0.16135 0.16184 0.16504 0.16670 0.18322 0.18985 0.19297 0.19909 0.21088 0.22017 0.23058 0.23561 0.24875 0.24995 0.25165 0.25444 0.26112 0.26680 0.26851 0.27052 0.27194 0.27815 0.27952 0.28338 0.28710 0.28959 0.29147 0.29286 0.29532 0.29704 0.30455 0.31364 0.31958 0.32242 0.32867 0.33448 0.33492 0.33792 0.33930 0.33978 0.34020 0.34031 0.34069 0.34087 0.34103 0.34121 0.34125 0.34149 0.34167 0.34185 0.34224 0.34232 0.34269 0.34282 0.34300 0.34309 0.34317 0.34362 0.34404 0.34460 0.34614 0.34774 0.35359 0.37349 0.40982 0.52835 0.54737 0.86414 0.90794 RFO step: Lambda=-2.28845421D-07. 1 2 0.00115597 0.00000081 0.00000063 0.00000032 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 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 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 2.79757 1.87054 2.38414 2.39957 2.95113 2.93890 2.99922 2.93189 2.91725 2.92245 2.10352 2.95122 2.91866 2.10002 2.99504 2.93651 2.10184 2.92067 2.10397 2.91138 2.95090 2.95324 2.95767 2.89110 2.09619 2.08616 2.08918 2.95922 2.08654 2.09152 2.08544 2.08730 2.92400 2.09094 2.09671 2.08351 2.09094 2.08376 2.86767 2.59360 2.10034 2.08868 2.91507 2.09507 2.08969 2.08674 2.08740 2.08731 2.88525 2.88645 2.08702 2.09654 2.78981 2.07518 2.09330 2.09220 2.08091 1.90786 1.89311 1.73457 1.98305 2.02922 1.90527 1.91618 1.98445 1.81174 1.83905 2.08179 1.85384 1.87751 1.89413 1.94112 1.90664 1.92022 1.91858 1.88320 1.98298 1.95459 1.84422 1.96136 1.84977 1.85904 1.96854 1.84132 1.90781 1.93443 1.91763 1.89137 1.89736 1.89527 1.95111 1.91674 1.88632 1.91690 1.80875 1.99655 1.86857 1.98689 1.90598 1.89188 1.98328 1.92234 1.93030 1.86501 1.88790 1.87049 1.81634 1.95948 1.93289 1.95241 1.93401 1.87000 1.86101 1.90773 1.92317 1.95288 1.94758 1.87177 1.94203 1.92460 1.90527 1.90985 1.91098 1.86965 1.94776 1.93330 1.95641 1.86022 1.88511 1.87682 2.04540 2.14108 2.09608 1.96429 1.88646 1.93381 1.89766 1.91864 1.85933 1.98988 1.89187 1.91317 1.89512 1.90451 1.86514 1.95612 1.93463 1.93268 1.88339 1.87536 1.87864 2.12928 2.10820 2.04570 1.94857 1.94609 1.93132 1.89741 1.87749 1.85941 2.16656 2.09992 2.01554 2.13196 2.12584 2.02429 1.91847 1.94034 1.92533 1.87104 1.90150 1.90600 -1.25280 2.91640 0.88593 -1.04382 2.95063 0.97922 3.11224 0.82350 -1.14791 1.07827 -1.21047 3.10131 -1.09529 0.96483 3.05468 0.84001 2.90014 -1.29320 3.01876 -1.20430 0.88554 -0.71040 -2.88365 1.30322 -2.73632 1.37361 -0.72270 1.37370 -0.79955 -2.89586 1.20780 -3.00571 -0.90935 -2.96009 -0.89042 1.20594 -0.71680 1.35287 -2.83395 1.01335 3.12797 -1.07837 -3.12280 -1.00817 1.06867 -1.00098 1.11364 -3.09270 -0.61740 -2.73213 1.46158 -2.84715 1.32131 -0.76817 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0.00016 0.00100 0.00037 0.00005 0.00012 0.00024 0.00021 0.00028 0.00041 0.00019 0.00027 0.00039 0.00013 0.00010 0.00014 0.00007 0.00005 0.00009 0.00011 0.00009 0.00013 -0.00019 -0.00029 -0.00020 -0.00049 -0.00059 -0.00051 0.00000 -0.00010 0.00032 0.00022 -0.00025 -0.00043 -0.00042 -0.00029 -0.00047 -0.00046 -0.00029 -0.00047 -0.00046 -0.00250 -0.00256 -0.00230 -0.00188 -0.00194 -0.00168 0.00047 0.00039 0.00062 0.00054 0.00065 0.00056 -0.00036 -0.00028 -0.00027 -0.00019 -0.00022 0.00002 -0.00008 0.00009 0.00028 0.00017 -0.00042 0.00013 0.00007 -0.00018 0.00005 0.00000 0.00005 0.00000 0.00006 -0.00008 -0.00005 -0.00002 -0.00004 0.00008 -0.00003 0.00016 0.00012 0.00029 0.00003 -0.00005 -0.00001 -0.00015 -0.00004 0.00003 -0.00003 -0.00010 0.00010 -0.00007 -0.00002 0.00005 0.00009 -0.00003 -0.00010 0.00001 -0.00001 -0.00008 -0.00008 -0.00003 -0.00002 -0.00004 -0.00006 -0.00007 -0.00008 -0.00008 -0.00007 0.00009 -0.00022 0.00002 -0.00004 0.00001 -0.00009 0.00002 -0.00008 -0.00007 0.00020 0.00018 -0.00008 -0.00013 0.00051 -0.00023 -0.00029 0.00006 -0.00003 -0.00008 0.00006 -0.00001 0.00007 0.00008 -0.00010 -0.00009 0.00026 -0.00022 -0.00023 0.00034 -0.00017 -0.00003 0.00010 0.00032 0.00014 -0.00035 -0.00002 -0.00017 -0.00005 0.00000 0.00015 -0.00003 -0.00022 0.00013 -0.00004 0.00009 0.00022 -0.00023 0.00014 -0.00014 -0.00011 0.00021 -0.00004 0.00007 -0.00021 0.00009 0.00004 0.00019 -0.00025 0.00010 -0.00011 0.00002 -0.00009 -0.00025 -0.00013 0.00020 0.00004 0.00021 -0.00010 0.00003 -0.00005 0.00002 0.00009 0.00002 -0.00003 -0.00010 0.00019 -0.00004 -0.00003 0.00000 0.00009 -0.00011 0.00002 -0.00014 -0.00022 0.00014 0.00011 0.00001 0.00010 -0.00004 -0.00013 0.00009 0.00011 -0.00005 0.00002 -0.00022 -0.00003 -0.00005 0.00009 0.00014 0.00008 -0.00006 0.00003 0.00002 -0.00010 0.00021 -0.00016 0.00026 -0.00016 -0.00006 0.00009 -0.00015 0.00007 0.00002 0.00004 -0.00005 0.00017 -0.00031 -0.00003 -0.00007 0.00018 0.00006 -0.00100 -0.00082 -0.00086 0.00077 0.00052 0.00081 0.00063 0.00038 0.00067 0.00074 0.00049 0.00079 -0.00005 0.00017 -0.00028 -0.00009 0.00014 -0.00032 -0.00019 0.00003 -0.00042 -0.00029 -0.00002 -0.00006 -0.00023 0.00004 0.00000 -0.00015 0.00012 0.00008 0.00055 0.00041 0.00047 0.00052 0.00038 0.00044 0.00060 0.00046 0.00052 -0.00091 -0.00079 -0.00086 -0.00071 -0.00059 -0.00067 -0.00081 -0.00068 -0.00076 -0.00029 -0.00054 -0.00052 -0.00082 -0.00107 -0.00105 -0.00075 -0.00100 -0.00098 -0.00039 0.00011 -0.00017 -0.00046 0.00004 -0.00024 -0.00033 0.00017 -0.00011 -0.00010 -0.00008 -0.00009 0.00001 0.00004 0.00002 -0.00012 -0.00009 -0.00011 0.00059 0.00065 0.00039 0.00037 0.00043 0.00017 0.00034 0.00040 0.00014 0.00121 0.00138 0.00160 0.00166 0.00184 0.00205 0.00161 0.00178 0.00200 -0.00125 -0.00150 -0.00153 -0.00136 -0.00161 -0.00165 -0.00101 -0.00126 -0.00129 -0.00012 0.00008 -0.00016 0.00004 -0.00015 0.00005 -0.00001 -0.00003 -0.00003 0.00006 0.00004 0.00004 0.00026 0.00024 0.00024 0.00092 0.00087 0.00093 0.00082 0.00077 0.00082 0.00074 0.00068 0.00074 0.00012 0.00007 0.00004 0.00006 0.00001 -0.00001 -0.00018 -0.00023 -0.00025 0.00100 0.00106 0.00117 0.00122 0.00124 0.00130 0.00020 -0.00005 0.00038 0.00051 0.00026 0.00069 0.00053 0.00028 0.00071 0.00042 0.00051 0.00044 0.00041 0.00050 0.00042 0.00049 0.00058 0.00051 -0.00043 -0.00072 -0.00053 -0.00063 -0.00091 -0.00072 0.00015 -0.00007 0.00035 0.00014 -0.00032 -0.00074 -0.00070 -0.00044 -0.00086 -0.00082 -0.00037 -0.00079 -0.00075 0.00093 0.00076 0.00061 0.00087 0.00070 0.00055 0.00075 0.00048 0.00113 0.00086 0.00112 0.00084 -0.00068 -0.00041 -0.00048 -0.00021 2.79735 1.87056 2.38406 2.39966 2.95142 2.93907 2.99880 2.93202 2.91732 2.92228 2.10356 2.95121 2.91871 2.10003 2.99510 2.93642 2.10178 2.92065 2.10393 2.91147 2.95088 2.95340 2.95779 2.89139 2.09622 2.08611 2.08916 2.95907 2.08650 2.09155 2.08541 2.08719 2.92410 2.09087 2.09669 2.08356 2.09103 2.08373 2.86757 2.59362 2.10033 2.08861 2.91499 2.09504 2.08967 2.08670 2.08734 2.08725 2.88517 2.88637 2.08695 2.09663 2.78959 2.07520 2.09326 2.09221 2.08083 1.90788 1.89303 1.73450 1.98325 2.02940 1.90519 1.91604 1.98496 1.81151 1.83876 2.08184 1.85381 1.87743 1.89419 1.94111 1.90671 1.92029 1.91848 1.88310 1.98324 1.95437 1.84399 1.96169 1.84959 1.85901 1.96864 1.84164 1.90794 1.93408 1.91761 1.89119 1.89731 1.89527 1.95127 1.91671 1.88610 1.91703 1.80871 1.99664 1.86879 1.98665 1.90612 1.89174 1.98317 1.92255 1.93026 1.86508 1.88769 1.87057 1.81639 1.95967 1.93264 1.95251 1.93390 1.87003 1.86092 1.90748 1.92304 1.95308 1.94762 1.87198 1.94193 1.92463 1.90522 1.90987 1.91107 1.86967 1.94773 1.93320 1.95661 1.86019 1.88508 1.87681 2.04549 2.14097 2.09610 1.96415 1.88624 1.93395 1.89778 1.91865 1.85943 1.98984 1.89173 1.91326 1.89524 1.90447 1.86517 1.95590 1.93461 1.93263 1.88348 1.87550 1.87872 2.12922 2.10823 2.04573 1.94848 1.94631 1.93116 1.89767 1.87733 1.85935 2.16666 2.09977 2.01560 2.13198 2.12588 2.02424 1.91864 1.94004 1.92530 1.87097 1.90169 1.90606 -1.25380 2.91558 0.88507 -1.04305 2.95115 0.98003 3.11287 0.82389 -1.14723 1.07901 -1.20998 3.10209 -1.09534 0.96501 3.05440 0.83992 2.90027 -1.29352 3.01856 -1.20427 0.88512 -0.71069 -2.88368 1.30316 -2.73655 1.37365 -0.72270 1.37355 -0.79944 -2.89579 1.20834 -3.00530 -0.90888 -2.95958 -0.89003 1.20638 -0.71620 1.35334 -2.83343 1.01244 3.12719 -1.07923 -3.12351 -1.00876 1.06800 -1.00179 1.11296 -3.09346 -0.61769 -2.73267 1.46106 -2.84796 1.32024 -0.76922 1.32534 -0.78965 -2.87910 3.11739 -0.91979 1.09705 0.98988 -3.04730 -1.03047 -1.08148 1.16452 -3.10183 -3.08248 1.07809 -0.97143 -0.98310 -3.10571 1.12796 1.10986 -1.01276 -3.06227 -0.88057 -2.96527 1.20010 -3.12283 1.07565 -1.04216 1.13648 -0.94823 -3.06604 0.92294 3.01480 -1.20379 -3.10294 -1.01108 1.05351 -1.08473 1.00713 3.07172 1.19248 -0.93168 -2.94049 -0.94367 -3.06783 1.20655 -3.04882 1.11021 -0.89860 0.82857 -2.35079 2.89984 -0.27953 -1.29243 1.81139 2.86231 0.74955 -1.28031 0.78979 -1.32297 2.93035 -1.28217 2.88825 0.85839 -0.97320 1.13221 -3.06708 1.11408 -3.06370 -0.97980 -3.07839 -0.97298 1.11091 0.35090 -1.76320 2.46724 2.53035 0.41625 -1.63650 -1.63626 2.53283 0.48008 1.58667 -1.55100 -0.48845 2.65707 -2.61301 0.53251 0.15679 2.24154 -1.94382 2.27654 -1.92189 0.17594 -1.92110 0.16365 2.26148 0.92379 -1.17201 3.07996 3.05497 0.95917 -1.07204 -1.18383 3.00355 0.97234 -0.87490 1.21422 -3.03956 2.30345 -1.89061 0.13879 -0.08347 3.11207 3.01928 -0.06836 -0.95149 -3.07817 1.13877 1.15932 -0.96736 -3.03360 -3.09685 1.05966 -1.00659 2.00353 -2.21097 -0.09399 -1.14194 0.92675 3.04372 -2.62314 0.56764 -0.46864 2.72214 1.53833 -1.55407 3.12571 -0.06489 -0.06748 3.02511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000016 0.006759 0.001156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.767285e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 21 22 22 24 24 24 8 48 20 23 5 8 10 15 6 12 25 7 14 26 9 11 27 11 28 16 18 19 13 20 29 30 31 13 32 33 34 35 17 36 37 38 39 40 17 22 41 42 21 43 44 45 46 47 24 23 49 50 23 51 52 53 54 1.4804 0.9898 1.2616 1.2698 1.5617 1.5552 1.5871 1.5515 1.5437 1.5465 1.1131 1.5617 1.5445 1.1113 1.5849 1.5539 1.1122 1.5456 1.1134 1.5406 1.5616 1.5628 1.5651 1.5299 1.1093 1.1039 1.1055 1.566 1.1041 1.1068 1.1036 1.1046 1.5473 1.1065 1.1095 1.1025 1.1065 1.1027 1.5175 1.3725 1.1114 1.1053 1.5426 1.1087 1.1058 1.1043 1.1046 1.1046 1.5268 1.5274 1.1044 1.1094 1.4763 1.0981 1.1077 1.1071 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 5 5 5 8 8 10 4 4 4 6 6 12 5 5 5 7 7 14 6 6 6 9 9 11 1 1 1 4 4 11 7 7 7 16 16 18 4 4 4 13 13 20 7 7 7 8 8 30 5 5 5 13 13 32 10 10 10 12 12 34 6 6 6 17 17 36 4 4 4 38 38 39 9 9 17 14 14 14 16 16 41 9 9 9 21 21 43 9 9 9 45 45 46 2 2 10 18 18 18 23 23 49 16 16 23 3 3 21 20 20 20 52 52 53 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 48 8 10 15 10 15 15 6 12 25 12 25 25 7 14 26 14 26 26 9 11 27 11 27 27 4 11 28 11 28 28 16 18 19 18 19 19 13 20 29 20 29 29 8 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 17 36 37 36 37 37 38 39 40 39 40 40 17 22 22 16 41 42 41 42 42 21 43 44 43 44 44 45 46 47 46 47 47 10 24 24 23 49 50 49 50 50 23 51 51 21 22 22 52 53 54 53 54 54 109.3124 108.4671 99.3835 113.6206 116.2655 109.1639 109.7889 113.7004 103.805 105.3699 119.2776 106.2171 107.5734 108.5259 111.218 109.2426 110.0204 109.9263 107.8992 113.6165 111.9898 105.6662 112.3776 105.9839 106.5151 112.7891 105.5 109.3092 110.8348 109.8723 108.3674 108.7107 108.5909 111.7906 109.8209 108.078 109.8302 103.6337 114.3938 107.061 113.8401 109.2045 108.3967 113.6337 110.1419 110.5981 106.8572 108.1688 107.1709 104.0688 112.27 110.7466 111.8647 110.8105 107.1434 106.628 109.3049 110.1892 111.8919 111.5883 107.2447 111.2702 110.2714 109.1639 109.4264 109.4912 107.123 111.5985 110.77 112.0942 106.5829 108.0089 107.5337 117.1929 122.6749 120.0964 112.5456 108.0861 110.7992 108.7279 109.9299 106.5319 114.0117 108.396 109.6166 108.5825 109.1205 106.8648 112.0773 110.8464 110.7342 107.9102 107.4503 107.6382 121.9988 120.7907 117.2101 111.645 111.503 110.6568 108.7136 107.5725 106.5361 124.1349 120.3168 115.4818 122.1525 121.8017 115.9831 109.9204 111.1734 110.3131 107.2029 108.9481 109.2057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 48 48 8 8 8 10 10 10 15 15 15 5 5 5 10 10 10 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 10 10 10 4 4 4 12 12 12 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 14 14 14 26 26 26 5 5 5 7 7 7 26 26 26 6 6 6 11 11 11 27 27 27 6 6 6 9 9 9 27 27 27 1 1 1 4 4 4 28 28 28 7 7 18 18 19 19 7 7 7 16 16 16 19 19 19 7 7 7 16 16 16 18 18 18 4 4 4 20 20 20 29 29 29 4 4 13 13 29 29 5 5 5 32 32 32 33 33 33 6 6 6 36 36 36 37 37 37 9 9 9 22 22 22 9 9 17 17 9 9 9 43 43 43 44 44 44 2 2 2 10 10 10 18 18 49 49 50 50 16 16 51 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 8 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 4 11 28 6 12 25 6 12 25 6 12 25 1 11 28 1 11 28 1 11 28 13 20 29 13 20 29 13 20 29 38 39 40 38 39 40 38 39 40 7 14 26 7 14 26 7 14 26 13 32 33 13 32 33 13 32 33 9 11 27 9 11 27 9 11 27 17 36 37 17 36 37 17 36 37 16 18 19 16 18 19 16 18 19 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 17 22 17 22 17 22 21 43 44 21 43 44 21 43 44 45 46 47 45 46 47 45 46 47 12 34 35 12 34 35 12 34 35 2 24 2 24 2 24 10 34 35 10 34 35 10 34 35 16 41 42 16 41 42 16 41 42 14 41 42 14 41 42 23 51 23 51 23 49 50 23 49 50 23 49 50 52 53 54 52 53 54 3 22 3 22 3 22 3 21 3 -71.7803 167.0975 50.7599 -59.8063 169.0586 56.1052 178.3184 47.1833 -65.7701 61.7803 -69.3549 177.6917 -62.7555 55.2809 175.0203 48.1291 166.1655 -74.0951 172.9619 -69.0016 50.7378 -40.7031 -165.2212 74.6691 -156.7796 78.7023 -41.4074 78.707 -45.8111 -165.9207 69.2017 -172.2147 -52.1021 -169.6009 -51.0173 69.0954 -41.0697 77.5139 -162.3735 58.0605 179.2197 -61.786 -178.9231 -57.764 61.2304 -57.3521 63.8071 -177.1986 -35.3742 -156.5393 83.7425 -163.1294 75.7055 -44.0128 75.9789 -45.1862 -164.9044 178.6356 -52.7063 62.8659 56.7419 -174.6001 -59.0278 -61.9455 66.7125 -177.7152 -176.6076 61.7743 -55.6538 -56.3279 -177.946 64.6259 63.5969 -58.0212 -175.4493 -50.4867 -169.9347 68.7383 -178.9463 61.6057 -59.7213 65.0957 -54.3523 -175.6793 52.8116 172.6565 -69.0637 -177.8806 -58.0358 60.2441 -62.2429 57.6019 175.8818 68.3956 -53.2956 -168.3896 -53.9903 -175.6815 69.2244 -174.6266 63.6822 -51.4119 47.4809 -134.6949 166.1579 -16.018 -74.042 103.7822 163.9988 42.9478 -73.3548 45.248 -75.803 167.8944 -73.4782 165.4708 49.1682 -55.8133 64.8207 -175.784 63.7849 -175.5811 -56.1857 -176.4208 -55.7868 63.6086 20.0987 -101.0276 141.3602 144.9748 23.8486 -93.7637 -93.7407 145.1331 27.5209 90.852 -88.9265 -28.0528 152.1688 -149.786 30.4356 8.9719 128.4337 -111.3945 130.4072 -110.131 10.0408 -110.1013 9.3605 129.5324 52.9048 -67.1807 176.4435 175.0136 54.9281 -61.4478 -67.8569 172.0576 55.6818 -50.1029 69.6111 -174.124 132.0139 -108.2721 7.9929 -4.791 178.3126 172.972 -3.9243 -54.4977 -176.3237 65.287 66.4495 -55.3765 -173.7658 -177.415 60.7591 -57.6302 114.7405 -126.7226 -5.4203 -65.4782 53.0586 174.3609 -150.3376 32.4963 -26.916 155.9179 88.0761 -89.09 179.129 -3.6941 -3.8389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2228999999998 AuxInfo=1/0/N:24,19,15,17,14,13,12,21,18,22,11,20,16,23,6,10,5,7,8,9,4,2,3,1/CRV:10.3,12.3,13.3,14.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s7;s4;s7s8;s5;s10s12;s6;s4;s9;s14s16;s9;s9;s2s10;s18;s16;s3s21s22;s20;s5;s6;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s1;s21;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6081506 0.1279490 0.1176864 -9.95631 -9.92587 -9.92243 -9.92031 -9.90874 -9.90613 -9.90518 -9.89952 -9.89881 -9.89736 -9.89557 -9.89507 -9.89332 -9.89317 -9.89230 -9.89175 -9.88958 -9.88679 -9.88654 -0.97375 -0.95778 -0.95090 -0.80348 -0.78815 -0.74032 -0.72944 -0.70657 -0.70028 -0.68609 -0.66764 -0.65786 -0.63594 -0.61986 -0.60698 -0.57707 -0.56285 -0.53991 -0.53917 -0.51708 -0.50248 -0.49454 -0.47521 -0.46751 -0.45279 -0.45050 -0.44029 -0.42878 -0.42653 -0.41999 -0.40796 -0.40381 -0.39664 -0.38888 -0.38605 -0.38116 -0.37433 -0.37179 -0.36629 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0.50403 0.51108 0.52306 0.53226 0.53573 0.54189 0.55042 0.55860 0.56432 0.57224 0.57414 0.57919 0.59797 0.60040 0.60389 0.61627 0.62990 0.64357 0.64975 0.65105 0.66056 0.67581 0.68377 0.70860 0.73705 0.75553 0.78158 0.79323 0.79705 0.81914 0.82550 0.83630 0.84512 0.85986 0.86613 0.88417 0.88897 0.90347 0.90592 0.92658 0.93813 0.94687 0.96200 0.96474 0.96797 0.97964 0.99103 0.99810 1.01406 1.01836 1.02279 1.03338 1.05276 1.06700 1.07681 1.07840 1.09565 1.10906 1.11603 1.12520 1.13265 1.13581 1.13875 1.14883 1.15443 1.16910 1.17510 1.19766 1.20134 1.20853 1.22347 1.23186 1.25747 1.26736 1.28998 1.29604 1.31773 1.33522 1.34338 1.34828 1.37621 1.39367 1.41272 1.44972 1.46734 1.49001 1.57882 1.63734 1.64863 1.70910 1.72954 1.81594 22.38194 22.45781 22.51696 22.54731 22.59507 22.60243 22.60625 22.62039 22.63723 22.64338 22.65242 22.67216 22.68935 22.69129 22.70021 22.71528 22.73333 22.75141 22.76446 22.77762 22.80193 41.54118 41.55983 41.57511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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0.00062 -0.03873 -0.00533 -0.02831 -0.02330 -0.01305 0.02574 0.06101 0.03837 0.02997 0.00462 -0.03348 -0.00526 0.00498 0.00865 -0.00514 -0.00124 0.00012 0.00353 -0.04616 -0.00038 0.00043 -0.08369 -0.55817 0.08292 0.17664 -0.10400 0.13744 -0.00077 -0.12366 0.03371 -0.36464 -0.10462 -0.17194 -0.19818 -0.03105 -0.36089 0.20110 -0.03833 0.12011 0.03207 -0.33784 -0.07926 0.17858 -0.14512 0.46870 0.30695 0.17289 -0.32627 -0.14883 0.65656 -0.95575 -0.65393 0.37249 0.38997 0.29541 -0.16786 -0.78478 -0.16386 -0.06460 -0.27442 -0.11781 0.20224 0.31424 0.12226 -0.18577 -0.34932 -0.32042 -0.12126 0.13614 0.09375 -0.02620 -0.32142 0.29730 0.20079 -0.11802 -0.23159 0.09006 -0.19247 0.24699 0.08947 -0.49533 -0.37882 -0.32971 0.53929 0.37702 -0.29581 -0.66634 -0.18920 -0.07948 -0.04482 -0.57905 -0.27524 0.00115 0.03495 -0.08180 -0.08010 0.40229 -0.06093 -0.34252 0.04048 -0.12070 -0.10465 -0.43851 -0.14699 0.45371 -0.84305 -0.36127 0.47239 -0.16872 0.38974 0.01906 0.11200 -0.39919 -0.77041 0.24782 0.09661 -0.18756 -0.06360 -0.28997 0.10451 -0.00149 0.10632 0.27919 -0.26349 -0.13468 0.13054 0.11029 0.03603 -0.12858 0.20534 0.16924 0.09028 0.21909 0.02713 -0.37367 -0.11357 0.19813 0.11022 0.07978 -0.15834 0.00684 0.31752 -0.02953 0.29538 -0.52084 0.05587 -0.05533 -0.83910 -0.56312 -0.66533 -0.25234 -0.47190 0.27710 -0.07347 0.02576 0.46434 -0.08953 -0.07549 0.30218 0.14851 0.20294 0.08521 -0.34304 0.08557 -0.26643 -0.27576 0.41099 -0.18978 0.31999 1.76030 0.00144 0.80484 -0.92632 -1.27715 -0.02041 -0.30641 -0.12513 -0.53506 -0.14595 -0.06299 -0.27811 0.01497 0.03880 -0.25073 -0.65510 -0.21582 0.28104 0.62823 -0.19582 0.05828 0.19685 -0.02865 -0.35870 0.57066 -0.34987 0.20431 0.17224 -0.10579 -0.00573 0.20623 -0.10157 -0.14818 0.01915 0.06372 -0.08006 0.08540 -0.02262 -0.02021 -0.01928 0.01440 0.01511 -0.01305 -0.01355 -0.12289 0.02938 -0.04219 0.02766 -0.03940 -0.00268 -0.00227 0.02226 -0.03265 -0.01455 -0.02231 -0.00898 0.01750 0.00615 0.03162 -0.01230 0.00030 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 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 1 4.0162 -0.7670 -0.7423 4.1556 -195.0349 -135.9454 -145.5818 -9.6851 23.2107 1.9656 -36.1809 22.9086 13.2722 -9.6851 23.2107 1.9656 184.4585 2.9776 12.7965 -3.3626 -29.6956 7.5032 3.2473 2.9656 3.5781 -10.4536 -12400.9992 -1777.2065 -841.4590 -294.1515 756.5003 -16.1309 -1.1281 -0.9068 -10.0598 -1751.1501 -1794.4001 -433.6365 8.4190 -18.0393 -2.2650 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:24,19,15,17,14,13,12,21,18,22,11,20,16,23,6,10,5,7,8,9,4,2,3,1/CRV:10.3,12.3,13.3,14.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s7;s4;s7s8;s5;s10s12;s6;s4;s9;s14s16;s9;s9;s2s10;s18;s16;s3s21s22;s20;s5;s6;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s1;s21;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5929827 0.1253297 0.1150812 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= 286 286 286 286 286 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 20910 NPrTT= 104790 LenC2= 18432 LenP2D= 58141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.82D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 285 285 285 285 285 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1041.92902816085 -1042.13145732774 -0.202429166889 -1042.35148348775 -0.220026160011 -1039.25488344464 3.096600043106 -1042.05270450841 -2.797821063768 -1042.45464974167 -0.401945233265 -1042.49167390635 -0.037024164676 -1042.49891452895 -0.007240622605 -1042.49936609363 -0.000451564674 -1042.49937042186 -0.000004328227 -1042.49936689920 0.000003522654 -1042.49936672918 0.000000170022 -1042.49936771454 -0.000000985361 -1042.49936801995 -0.000000305410 -1042.49936808349 -0.000000063539 -1042.49936808880 -0.000000005315 -1042.49936808886 -0.000000000058 -1042.49936808901 -0.000000000146 -1042.49936808882 0.000000000192 -1042.49936809 19 1.038527037001e+03 -6.948232054762e+03 2.606925401211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033213183. IVT= 294058 IEndB= 294058 NGot= 2818572288 MDV= 1798994406 LenX= 1798994406 LenY= 1798903965 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58008446e+00 -3.01774565e-01 -2.92035555e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018304588 -0.003166788 0.024971567 0.027719449 0.017001254 -0.033870664 -0.054680840 -0.002668735 0.024713413 -0.007537857 -0.001228766 -0.008249925 -0.009472050 0.003308646 -0.005946153 -0.002386169 -0.002893570 0.007772326 0.004857703 0.004027627 -0.002878739 -0.002630339 0.005299897 -0.017215859 0.000476796 -0.008330150 0.003671627 0.009935413 0.005614506 0.003184388 -0.004957048 0.004923973 0.004547325 -0.004061498 0.007161655 0.000041093 0.002642272 0.012290316 0.003869040 0.006322217 -0.000289905 -0.003478965 -0.000883814 0.000823020 0.004092131 0.023351197 0.008958789 -0.006030005 -0.004001608 0.000207952 0.002645649 0.005471467 0.001624734 -0.002336991 0.000377804 0.001615670 -0.004125933 -0.011953478 -0.013465646 0.020696600 0.004461068 -0.003507714 0.005226524 -0.012912259 -0.018235153 0.001640905 0.029431180 0.013997903 -0.014755099 0.010261681 -0.001182634 -0.002630964 -0.000219575 -0.007350628 0.004874768 0.001171950 0.001386430 -0.009524835 -0.001175371 0.000647136 0.006494850 0.005345594 -0.006259342 -0.011779291 -0.007241060 -0.005556702 0.004391334 -0.000819064 -0.005715107 0.001973004 0.002007085 -0.000295727 -0.006814797 -0.002879476 0.005326825 0.002509985 -0.001668899 0.003197958 -0.006102720 0.005808479 -0.004887144 -0.003959212 0.003135613 0.001259314 0.004926250 0.004480384 0.005648351 -0.000690761 -0.000186218 -0.001821632 0.007126698 0.004534924 0.003363820 0.000442093 0.004521665 -0.004236221 -0.001591392 -0.006984507 -0.000173351 -0.000998440 0.002377478 0.001796698 -0.008520101 -0.006891705 0.002121190 0.001406727 0.002643588 0.000799445 0.005884087 0.005008933 -0.003574121 -0.003466898 0.003679779 0.005212485 -0.002447408 0.002958164 -0.005709989 -0.001038352 -0.005659069 0.000678836 -0.000888297 0.012082180 -0.004655418 0.009718201 -0.006113885 -0.004005537 -0.000113810 -0.002401921 -0.000417639 -0.007758987 -0.003980380 0.005531344 0.003217489 -0.001876737 -0.002582357 0.008847712 -0.007328255 -0.008159844 0.000837787 0.004143606 -0.003455950 -0.002508978 0.054680840 0.009172425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1042.51761255706 -1042.51764517917 -0.000032622107 -1042.51764319872 0.000001980446 -1042.51764568157 -0.000002482848 -1042.51764573298 -0.000000051411 -1042.51764574803 -0.000000015048 -1042.51764574888 -0.000000000855 -1042.51764574898 -0.000000000101 -1042.51764574905 -0.000000000066 -1042.51764574903 0.000000000021 -1042.51764575 10 1.037152106431e+03 -6.898322954964e+03 2.582759148006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033213183. IVT= 294058 IEndB= 294058 NGot= 2818572288 MDV= 1798994406 LenX= 1798994406 LenY= 1798903965 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= 45150 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.771677 -18.763073 -18.736940 -9.997205 -9.972762 -9.962291 -9.930706 -9.929840 -9.927870 -9.919650 -9.913039 -9.909290 -9.908133 -9.906813 -9.902809 -9.901631 -9.901380 -9.900765 -9.900381 -9.898301 -9.897890 -9.896791 -9.895854 -9.891855 -0.958079 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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 H 1S 2S 26 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|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 1.13236 0.85943 0.94392 0.92757 1.10246 1.32596 1.00548 0.34223 0.51950 0.28859 1.13255 0.85913 0.97686 0.87012 1.11608 1.24783 1.00043 0.32452 0.39623 0.28453 1.13255 0.85914 0.97659 0.86732 1.04268 1.33079 0.98705 0.24607 0.45186 0.34265 1.17441 0.81380 0.72108 0.54171 0.82958 0.86965 0.85728 -0.01986 -0.02665 -0.10517 1.17432 0.81389 0.71670 0.61340 0.86604 0.84959 0.90356 0.02601 0.02331 0.11208 1.17430 0.81391 0.71641 0.61923 0.86615 0.86155 0.89559 0.04715 0.03696 0.12132 1.17435 0.81394 0.71598 0.63641 0.84139 0.85542 0.90834 -0.01063 0.03082 0.14320 1.17448 0.81386 0.73336 0.64593 0.91526 0.91167 0.70008 0.17227 0.16082 0.00892 1.17436 0.81374 0.71360 0.63775 0.86261 0.85816 0.85002 0.01492 -0.06730 -0.09349 1.17433 0.81392 0.71946 0.63024 0.85783 0.87370 0.89224 0.04715 0.06946 0.17955 1.17424 0.81403 0.71834 0.68183 0.85600 0.90746 0.91366 0.07686 0.20082 0.20978 1.17428 0.81417 0.71928 0.65308 0.84709 0.89308 0.92034 0.09171 0.16536 0.27633 1.17429 0.81418 0.71975 0.64808 0.88979 0.83064 0.93359 0.14660 0.08899 0.23140 1.17428 0.81414 0.72077 0.65957 0.85671 0.90138 0.90262 0.06070 0.19074 0.20030 1.17420 0.81423 0.71852 0.74382 0.93007 0.92814 0.86389 0.23824 0.26837 0.15607 1.17453 0.81375 0.76114 0.40766 0.90399 0.89732 0.72202 -0.12854 -0.19794 0.10572 1.17423 0.81411 0.71878 0.70240 0.88907 0.88107 0.91407 0.16710 0.14528 0.23688 1.17428 0.81415 0.71973 0.66302 0.86067 0.88280 0.91847 0.06909 0.15572 0.23722 1.17424 0.81420 0.72069 0.73789 0.92701 0.92462 0.85640 0.25816 0.25058 0.14992 1.17469 0.81376 0.79288 0.38064 0.81923 0.87206 0.74049 0.10157 0.05687 0.08255 1.17424 0.81411 0.72207 0.66640 0.87436 0.89632 0.91623 0.10099 0.18488 0.21363 1.17438 0.81392 0.74534 0.62982 0.90488 0.91152 0.80782 0.14152 0.21102 0.24575 1.17464 0.81388 0.79265 0.35093 0.83469 0.91442 0.70896 0.04791 0.04255 0.14160 1.17421 0.81422 0.72613 0.72568 0.93115 0.87999 0.92249 0.23622 0.16156 0.23805 0.51372 0.23988 0.51817 0.25635 0.51253 0.24638 0.51872 0.27816 0.51550 0.25169 0.51474 0.23971 0.51591 0.25837 0.51660 0.27052 0.51608 0.25025 0.51059 0.22519 0.51592 0.27080 0.51613 0.25736 0.51321 0.26675 0.51041 0.23118 0.51067 0.26858 0.51443 0.25484 0.50964 0.26879 0.51388 0.25071 0.51303 0.25891 0.51591 0.27245 0.51298 0.26610 0.51241 0.26088 0.51158 0.25253 0.49101 0.17105 0.50865 0.24581 0.50819 0.26158 0.51125 0.23371 0.50339 0.25471 0.50770 0.25116 0.50519 0.23031 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.447491 -0.208272 -0.236701 0.344171 -0.098905 -0.152562 -0.109215 -0.236639 0.235635 -0.257890 -0.553031 -0.554728 -0.477308 -0.481218 -0.835536 0.540354 -0.642995 -0.495165 -0.813712 0.165262 -0.563246 -0.585976 0.177755 -0.809701 0.246400 0.225474 0.241088 0.203118 0.232808 0.245553 0.225722 0.212879 0.233664 0.264223 0.213278 0.226512 0.220041 0.258407 0.220746 0.230728 0.221570 0.235416 0.228057 0.211639 0.220920 0.226710 0.235886 0.337933 0.245539 0.230230 0.255042 0.241896 0.241138 0.264499 0.00000 1.64861717e+00 -1.74924447e-01 -2.99954294e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1904 -0.4446 -0.7624 4.2823 -200.6772 -136.5946 -145.2915 -10.6927 23.7568 1.8433 -39.8227 24.2598 15.5629 -10.6927 23.7568 1.8433 186.2761 5.3609 13.2223 -1.9844 -22.9960 4.3503 7.8066 2.6150 2.7261 -13.4818 -12974.6561 -1834.0265 -851.9278 -355.8800 795.8231 -35.9350 7.7417 14.3574 -7.4734 -1792.9516 -1827.4028 -442.7351 14.8812 -10.9224 -14.4124 0 -1042.5176457 3.777E-9 3.342E-5 -29.60723,18.0365954,11.5706346,-7.9497437,17.6626296,1.3704243 C01 [X(C21H30O3)] 1.6486172 -0.1749244 -0.2999543 @ 0.000033733 0.000026722 -0.000034242 -0.000028141 0.000003705 0.000029792 -0.000044991 -0.000028161 0.000053859 0.000093370 -0.000002124 0.000039530 -0.000031273 0.000076078 -0.000021606 -0.000003237 -0.000000859 0.000043042 -0.000008384 -0.000027793 -0.000042887 -0.000000322 -0.000054373 0.000052188 -0.000027599 -0.000040517 0.000045785 -0.000098449 0.000024162 -0.000023607 0.000016696 0.000016034 0.000003199 0.000023153 -0.000071994 0.000069251 -0.000048610 0.000084139 -0.000017746 0.000019633 0.000036353 0.000024073 -0.000003144 0.000003126 -0.000030146 0.000043109 0.000059030 -0.000003232 -0.000082130 -0.000016209 -0.000006216 -0.000032623 -0.000007013 0.000005006 -0.000034386 0.000004106 -0.000091173 0.000052754 -0.000054894 -0.000029945 0.000016221 -0.000026004 0.000103417 -0.000072494 -0.000093700 0.000032485 0.000110842 0.000038312 -0.000093579 0.000051588 0.000031160 -0.000027547 0.000004794 0.000008588 0.000006714 -0.000022104 0.000001876 0.000025026 0.000006043 0.000009886 -0.000024529 -0.000018318 0.000014475 0.000008434 0.000014669 0.000001225 0.000001878 0.000024441 0.000011521 -0.000019215 0.000024012 0.000013883 0.000013330 -0.000004362 -0.000003700 -0.000019113 -0.000007491 -0.000007382 -0.000011095 -0.000007694 -0.000011418 -0.000000106 -0.000011123 -0.000016778 -0.000032832 -0.000020578 -0.000027645 0.000005639 0.000006458 -0.000006734 -0.000011411 0.000001265 0.000016838 -0.000009760 0.000010806 -0.000012832 -0.000009003 0.000028536 0.000006047 -0.000006729 0.000013077 -0.000001731 0.000015415 0.000007212 -0.000027769 -0.000006839 0.000014479 0.000003034 -0.000014360 -0.000006353 -0.000002660 0.000014850 -0.000007289 -0.000013693 0.000030781 -0.000018123 0.000017072 0.000016508 0.000020816 -0.000009343 0.000023919 0.000010522 -0.000003916 -0.000004000 0.000008512 0.000002948 -0.000030779 -0.000003424 0.000003642 -0.000014542 0.000015238 -0.000007867 -0.000001785 -0.000008757 0.000003793 -0.000021953 0.000001018 0.000023430 -0.000002715 -0.000021598 0.000035925 -0.000001428 300.2228999999998 AuxInfo=1/0/N:24,19,15,17,14,13,12,21,18,22,11,20,16,23,6,10,5,7,8,9,4,2,3,1/CRV:10.3,12.3,13.3,14.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s7;s4;s7s8;s5;s10s12;s6;s4;s9;s14s16;s9;s9;s2s10;s18;s16;s3s21s22;s20;s5;s6;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s1;s21;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000152266 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:24,19,15,17,14,13,12,21,18,22,11,20,16,23,6,10,5,7,8,9,4,2,3,1/CRV:10.3,12.3,13.3,14.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s7;s4;s7s8;s5;s10s12;s6;s4;s9;s14s16;s9;s9;s2s10;s18;s16;s3s21s22;s20;s5;s6;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s1;s21;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19373.inp" -scrdir="/scratch/" chk=000152266-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 000152266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000144 0.000044 0.010723 0.002853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.010298e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2235.8940947553 300 696 300 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C21H30O3 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 0 300.2228999999998 AuxInfo=1/0/N:24,19,15,17,14,13,12,21,18,22,11,20,16,23,6,10,5,7,8,9,4,2,3,1/CRV:10.3,12.3,13.3,14.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s7;s4;s7s8;s5;s10s12;s6;s4;s9;s14s16;s9;s9;s2s10;s18;s16;s3s21s22;s20;s5;s6;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s1;s21;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5929827 0.1253297 0.1150812 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= 20910 NPrTT= 104790 LenC2= 18432 LenP2D= 58141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.82D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 285 285 285 285 285 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1041.97141351106 -1042.15900656332 -0.187593052264 -1042.31502136705 -0.156014803736 -1039.45465540217 2.860365964883 -1042.08586329560 -2.631207893432 -1042.41597247647 -0.330109180871 -1042.39971798340 0.016254493077 -1042.50420906194 -0.104491078544 -1042.51669486617 -0.012485804230 -1042.51750879306 -0.000813926890 -1042.51761184102 -0.000103047958 -1042.51762642184 -0.000014580820 -1042.51764621570 -0.000019793864 -1042.51764688900 -0.000000673292 -1042.51764687899 0.000000010005 -1042.51764724152 -0.000000362524 -1042.51764732072 -0.000000079206 -1042.51764732244 -0.000000001723 -1042.51764732300 -0.000000000553 -1042.51764732299 0.000000000009 -1042.51764732306 -0.000000000068 -1042.51764732 21 1.037152101144e+03 -6.898322971127e+03 2.582759127904e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033213687. IVT= 294562 IEndB= 294562 NGot= 2818572288 MDV= 1798993902 LenX= 1798993902 LenY= 1798903461 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032934825. 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 4.18D+02 1.38D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.78D+02 3.46D+00. 162 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 3.13D-01 5.35D-02. 162 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 1.11D-04 6.68D-04. 78 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 9.39D-09 7.04D-06. 4 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 9.93D-13 1.07D-07. 1 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 8.26D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 731 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.654 -6.121 207.981 -13.666 0.242 176.559 473.598 -30.183 350.314 -61.369 16.241 348.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7298.300S Sat Sep 2 11:45:22 2017 -18.77167 -18.76307 -18.73694 -9.99720 -9.97276 -9.96229 -9.93071 -9.92985 -9.92787 -9.91965 -9.91304 -9.90929 -9.90813 -9.90681 -9.90281 -9.90163 -9.90138 -9.90077 -9.90039 -9.89830 -9.89789 -9.89679 -9.89585 -9.89185 -0.95808 -0.93845 -0.92862 -0.79944 -0.78258 -0.73640 -0.72676 -0.70187 -0.69692 -0.68207 -0.66538 -0.65489 -0.63390 -0.61888 -0.60763 -0.57715 -0.56079 -0.54009 -0.53874 -0.51653 -0.49831 -0.49362 -0.47155 -0.46596 -0.44853 -0.44595 -0.43792 -0.42426 -0.42155 -0.41391 -0.40754 -0.40079 -0.39417 -0.38794 -0.38345 -0.37983 -0.37297 -0.36970 -0.36271 -0.36157 -0.35571 -0.35194 -0.34903 -0.34872 -0.34507 -0.33495 -0.32786 -0.32633 -0.32231 -0.31880 -0.31059 -0.30850 -0.30539 -0.29833 -0.29519 -0.29042 -0.28729 -0.28344 -0.27775 -0.27174 -0.25780 -0.25541 -0.22979 -0.22619 -0.20708 -0.18420 -0.08378 -0.07511 0.00739 0.01925 0.05920 0.06339 0.07108 0.07576 0.07791 0.08948 0.09090 0.09335 0.10159 0.10547 0.10837 0.10872 0.11230 0.11517 0.11810 0.12302 0.12752 0.13132 0.13298 0.13410 0.13590 0.14091 0.14541 0.15147 0.15645 0.15917 0.16176 0.17080 0.17189 0.17436 0.17647 0.18094 0.18446 0.19063 0.19728 0.19913 0.20075 0.20256 0.20990 0.21561 0.21628 0.22446 0.22568 0.22848 0.22976 0.23828 0.23980 0.25032 0.25367 0.26291 0.26629 0.26684 0.27418 0.27849 0.28763 0.29143 0.29562 0.29740 0.30682 0.31258 0.31746 0.32825 0.33032 0.33673 0.33924 0.34357 0.34808 0.35096 0.36321 0.36524 0.37579 0.38052 0.38432 0.39070 0.39516 0.39985 0.41212 0.41597 0.42271 0.42478 0.43160 0.44076 0.44869 0.45656 0.45784 0.46243 0.46814 0.47069 0.47916 0.48302 0.49403 0.50032 0.51169 0.52136 0.52370 0.53110 0.53847 0.54861 0.55231 0.55394 0.56457 0.56807 0.58604 0.58867 0.59931 0.60876 0.62150 0.63930 0.64597 0.65167 0.66038 0.67097 0.68289 0.70773 0.74048 0.75224 0.78015 0.78621 0.78948 0.81052 0.81745 0.82965 0.83795 0.84564 0.86451 0.87679 0.88039 0.88920 0.89851 0.92185 0.93630 0.93946 0.95152 0.95581 0.95991 0.97338 0.98075 0.99021 1.00202 1.01277 1.01865 1.03074 1.04236 1.05476 1.07014 1.07721 1.08118 1.09325 1.10898 1.11693 1.12020 1.12864 1.13123 1.14102 1.14461 1.15606 1.17098 1.18610 1.18793 1.19770 1.21210 1.22098 1.24842 1.25656 1.27884 1.28947 1.30709 1.32530 1.32684 1.33715 1.36106 1.37672 1.40646 1.44076 1.45165 1.48185 1.55444 1.62348 1.63770 1.70841 1.71640 1.78594 22.37408 22.44926 22.50841 22.54203 22.59023 22.59667 22.60028 22.60765 22.62637 22.63357 22.64587 22.65934 22.67614 22.68336 22.68915 22.70604 22.72056 22.73373 22.75093 22.76667 22.79354 41.52693 41.54748 41.57067 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.447504 -0.208255 -0.236703 0.344300 -0.098916 -0.152461 -0.109357 -0.236629 0.235651 -0.257969 -0.552994 -0.554721 -0.477306 -0.481277 -0.835533 0.540287 -0.642930 -0.495203 -0.813707 0.165242 -0.563197 -0.585949 0.177751 -0.809682 0.246394 0.225439 0.241111 0.203100 0.232813 0.245548 0.225725 0.212881 0.233664 0.264226 0.213286 0.226524 0.220051 0.258402 0.220735 0.230720 0.221555 0.235412 0.228058 0.211641 0.220927 0.226709 0.235892 0.337926 0.245534 0.230219 0.255049 0.241894 0.241134 0.264497 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 O O O C C C C C C C C C C C C C C C C C C C C C -0.109578 -0.208255 -0.236703 0.344300 0.147478 0.072978 0.131754 -0.033529 0.235651 -0.025156 -0.081721 -0.108176 0.000206 -0.034702 -0.125676 0.540287 -0.185963 -0.055504 -0.130181 0.165242 -0.087444 -0.330900 0.177751 -0.062158 0.00000 -1.64683061e+00 -1.69720055e-01 3.11822392e-01 2.99653745e+02 -6.12101557e+00 2.07980668e+02 -1.36664917e+01 2.41533676e-01 1.76559008e+02 -6.9173 -0.0006 -0.0003 0.0004 8.3649 14.6472 32.2184 46.1791 59.9429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.0500 46.1429 59.8788 70.6553 95.1892 102.6346 122.4055 140.5860 158.5698 164.7477 180.5085 189.8049 206.9156 209.5746 224.1517 244.7711 247.1949 255.9706 266.4507 272.0694 278.1381 312.1722 318.4813 344.4694 361.1300 372.9574 385.3894 417.1694 439.3325 443.1084 451.8473 467.5538 498.2413 526.0944 533.0566 546.5060 560.0225 580.8280 592.1020 625.3475 646.9245 672.2127 679.8680 723.0405 756.6943 777.2878 807.6499 818.7530 837.1426 844.4515 859.8282 884.1201 898.1219 913.4061 915.3430 922.1098 929.3979 946.1702 960.2023 965.1048 975.7776 985.9704 1002.2794 1007.3281 1025.4576 1027.7800 1041.7733 1046.0775 1057.2662 1067.1309 1080.9211 1095.8583 1112.4863 1116.2528 1124.5435 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