Gaussian 09 GINC-KIMIK2125 CBGUSER 000092747 EM64L-G09RevD.01 19-Jun-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 284.22349999999983 0 1 AuxInfo=1/0/N:22,19,14,16,13,12,10,20,11,18,8,21,17,15,23,5,7,4,6,9,3,1,2/CRV:12.3,14.3,15.3,23.1/rA:55OO1CCCCCCCCCCCCC3CCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6;s4;s6s8;s7s10;s5;s3;s9;s13s15;s1s7;s9;s9;s18;s15;s17;s2s20s21;s4;s5;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s18;s18;s19;s19;s19;s20;s20;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27255.inp" -scrdir="/scratch/" chk=000092747.chk nprocshared=8 mem=31GB #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 000092747 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 17 55 23 4 7 8 14 5 10 24 6 13 25 9 11 26 12 17 27 11 28 29 15 18 19 12 30 31 32 33 34 35 16 36 37 38 39 40 16 21 41 42 22 43 20 44 45 46 47 48 23 49 50 23 51 52 53 54 1.424 0.9726 1.2294 1.5437 1.5483 1.5349 1.5494 1.5323 1.5257 1.1033 1.5609 1.5339 1.0953 1.5776 1.5537 1.1025 1.5466 1.522 1.101 1.5395 1.0976 1.0953 1.5342 1.5566 1.5455 1.54 1.0947 1.0958 1.0944 1.0956 1.096 1.0957 1.5232 1.0962 1.0978 1.0945 1.0959 1.0931 1.5105 1.3437 1.0971 1.097 1.5207 1.0949 1.5205 1.0991 1.0966 1.0945 1.0951 1.0963 1.5053 1.0956 1.0946 1.4807 1.085 1.0957 1.0937 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 4 4 4 7 7 8 3 3 3 5 5 10 4 4 4 6 6 13 5 5 5 9 9 11 3 3 3 12 12 17 3 3 3 11 11 28 6 6 6 15 15 18 4 4 4 12 12 30 6 6 6 8 8 32 7 7 7 10 10 34 5 5 5 16 16 36 3 3 3 38 38 39 9 9 16 13 13 13 15 15 41 1 1 1 7 7 22 9 9 9 20 20 44 9 9 9 46 46 47 18 18 18 23 23 49 15 15 23 17 17 17 52 52 53 2 2 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 22 22 22 22 22 22 23 23 23 55 7 8 14 8 14 14 5 10 24 10 24 24 6 13 25 13 25 25 9 11 26 11 26 26 12 17 27 17 27 27 11 28 29 28 29 29 15 18 19 18 19 19 12 30 31 30 31 31 8 32 33 32 33 33 10 34 35 34 35 35 16 36 37 36 37 37 38 39 40 39 40 40 16 21 21 15 41 42 41 42 42 7 22 43 22 43 43 20 44 45 44 45 45 46 47 48 47 48 48 23 49 50 49 50 50 23 51 51 52 53 54 53 54 54 20 21 21 107.9205 99.1889 107.7177 114.1046 114.7989 111.0903 109.6661 112.9233 103.6192 108.325 119.0714 106.4929 105.8628 108.8118 111.4225 109.2123 110.0392 109.802 107.5348 112.8215 111.9135 105.7199 113.9186 106.2968 105.3537 103.6543 116.6109 107.5899 112.897 107.7799 107.8923 111.6548 110.2119 111.2351 108.5885 108.4671 106.5082 109.4971 108.3085 111.9716 109.9807 108.1811 108.8921 104.1293 111.9815 111.506 111.2138 110.4204 107.6244 113.5901 110.2744 109.9298 108.9397 107.532 106.2821 106.2961 112.2593 110.4854 109.5794 110.7824 107.4723 111.1799 110.1753 110.1662 108.6853 109.6861 106.8394 112.5052 110.8033 112.7699 107.245 106.7309 106.4167 116.6907 123.979 119.3202 112.1241 109.53 108.6133 108.8908 111.2962 106.2059 109.2096 109.1859 107.1754 111.8604 111.1913 108.0884 113.6429 109.4196 110.7165 107.9358 108.4266 106.4115 112.3005 111.6161 111.5372 107.4337 106.7806 106.8592 110.3868 109.1118 111.8648 108.5004 108.7746 108.1179 121.4129 121.8682 116.6289 110.1884 112.0868 111.104 108.1706 106.4249 108.6594 121.8426 119.8832 118.1586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 55 55 55 7 7 7 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 7 7 7 8 8 8 3 3 3 10 10 10 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 13 13 13 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 11 11 11 26 26 26 5 5 5 9 9 9 26 26 26 3 3 3 17 17 17 27 27 27 3 3 3 12 12 12 27 27 27 3 3 3 28 28 28 29 29 29 6 6 18 18 19 19 6 6 6 15 15 15 19 19 19 6 6 6 15 15 15 18 18 18 4 4 4 30 30 30 31 31 31 5 5 5 36 36 36 37 37 37 9 9 9 21 21 21 9 9 16 16 1 1 1 7 7 7 43 43 43 9 9 9 44 44 44 45 45 45 18 18 49 49 50 50 15 15 51 51 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 17 17 17 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 7 22 43 5 10 24 5 10 24 5 10 24 12 17 27 12 17 27 12 17 27 11 28 29 11 28 29 11 28 29 38 39 40 38 39 40 38 39 40 6 13 25 6 13 25 6 13 25 12 30 31 12 30 31 12 30 31 9 11 26 9 11 26 9 11 26 16 36 37 16 36 37 16 36 37 15 18 19 15 18 19 15 18 19 8 32 33 8 32 33 8 32 33 10 34 35 10 34 35 10 34 35 1 22 43 1 22 43 1 22 43 6 32 33 6 32 33 6 32 33 16 21 16 21 16 21 20 44 45 20 44 45 20 44 45 46 47 48 46 47 48 46 47 48 7 34 35 7 34 35 7 34 35 15 41 42 15 41 42 15 41 42 13 41 42 13 41 42 23 51 23 51 52 53 54 52 53 54 52 53 54 23 49 50 23 49 50 23 49 50 2 21 2 21 2 21 2 20 2 20 -61.8774 60.7196 177.5682 177.7628 47.5758 -64.542 -62.3876 167.4253 55.3076 59.617 -70.57 177.3123 -42.0813 -166.7993 71.9144 -156.5592 78.7228 -42.5634 78.3035 -46.4145 -167.7007 56.7932 -63.9809 178.12 166.2007 45.4266 -72.4725 -67.9204 171.3055 53.4064 63.0144 -176.9401 -57.773 -48.0897 71.9558 -168.8771 -176.0582 -56.0127 63.1544 59.7507 -178.7477 -60.0977 -178.405 -56.9033 61.7466 -59.0147 62.4869 -178.8631 -34.5193 -154.7841 84.5523 -160.9057 78.8294 -41.8342 79.3816 -40.8832 -161.5468 178.4023 -51.5515 62.6351 56.0602 -173.8935 -59.7069 -62.1161 67.9302 -177.8832 -178.6912 60.7509 -56.877 -57.9059 -178.4638 63.9083 61.6599 -58.8981 -176.526 -49.325 -169.2569 70.6599 -178.3441 61.724 -58.3592 66.0966 -53.8353 -173.9185 49.6331 -72.974 170.1627 179.1096 56.5025 -60.3608 -64.779 172.6139 55.7506 21.9962 -97.7996 142.251 149.0802 29.2844 -90.665 -91.8631 148.3411 28.3918 -57.5193 -178.5008 60.5456 -177.4013 61.6173 -59.3364 63.6072 -57.3743 -178.3279 -52.711 70.629 -174.5832 69.0055 -167.6545 -52.8667 -175.6297 -52.2897 62.4981 47.2999 -133.8645 166.2023 -14.9622 -74.9791 103.8564 164.4566 43.7407 -73.2352 44.828 -75.888 167.1361 -73.5534 165.7307 48.7547 -52.3757 68.3439 -172.1997 68.3755 -170.9049 -51.4484 -172.1175 -51.3979 68.0585 7.5224 129.0464 -112.54 128.3027 -110.1733 8.2403 -112.2862 9.2378 127.6515 55.0349 -65.9652 178.4444 176.4678 55.4677 -60.1228 -67.0583 171.9416 56.3511 -51.1118 70.2563 -173.0008 129.9957 -108.6362 8.1067 -4.3741 179.193 174.4326 -2.0003 54.5462 175.0625 -63.1536 175.5414 -63.9424 57.8416 -61.7219 58.7943 -179.4217 -55.1176 -174.2636 66.1541 66.4289 -52.7171 -172.2995 -178.6825 62.1715 -57.4109 -148.7184 35.1978 -29.2017 154.7144 88.1913 -87.8926 177.7297 -6.1071 -5.6589 170.5042 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 20503 NPrTT= 102054 LenC2= 18089 LenP2D= 57071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.98D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00238 0.00287 0.00408 0.00465 0.00490 0.00498 0.00520 0.00610 0.00697 0.00775 0.01151 0.01182 0.01375 0.01384 0.01571 0.01959 0.02099 0.02212 0.02694 0.02772 0.03209 0.03267 0.03301 0.03419 0.03740 0.03817 0.03956 0.04023 0.04248 0.04280 0.04440 0.04456 0.04649 0.04700 0.04745 0.04821 0.04860 0.04899 0.05000 0.05035 0.05141 0.05249 0.05300 0.05332 0.05417 0.05458 0.05502 0.05525 0.05563 0.05653 0.05692 0.05762 0.05820 0.06008 0.06026 0.06903 0.07018 0.07152 0.07347 0.07353 0.07781 0.07878 0.08033 0.08123 0.08162 0.08449 0.08575 0.08694 0.09406 0.09446 0.10170 0.10977 0.11399 0.11551 0.12234 0.12507 0.13579 0.13968 0.14489 0.15363 0.15619 0.15770 0.15990 0.16000 0.16000 0.16000 0.16001 0.16011 0.16055 0.16076 0.16137 0.16450 0.17782 0.18298 0.18850 0.19256 0.19891 0.20030 0.21447 0.22174 0.23102 0.24263 0.24868 0.25750 0.26069 0.26402 0.26888 0.27111 0.27360 0.27567 0.27833 0.28158 0.28446 0.28799 0.28972 0.29112 0.29244 0.29546 0.29748 0.30198 0.30847 0.31194 0.32141 0.33342 0.33424 0.33577 0.33786 0.33916 0.33943 0.33998 0.34026 0.34062 0.34078 0.34100 0.34118 0.34144 0.34153 0.34163 0.34167 0.34173 0.34178 0.34184 0.34225 0.34240 0.34250 0.34267 0.34284 0.34301 0.34322 0.34339 0.34408 0.34493 0.34777 0.35502 0.37334 0.52718 0.54921 0.86623 RFO step: Lambda=-1.82600476D-07. 1 2 3 0.00149597 0.00000113 0.00000000 0.00000067 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 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 2.80728 1.87430 2.40032 2.95440 2.96374 2.92752 2.93415 2.91711 2.92501 2.10931 2.95338 2.91920 2.09961 2.99687 2.94006 2.10864 2.97330 2.91633 2.10683 2.93373 2.10103 2.08893 2.91002 2.95051 2.95338 2.96109 2.08711 2.09195 2.09103 2.08974 2.09255 2.08719 2.92537 2.09084 2.09716 2.08852 2.08741 2.08491 2.86671 2.59441 2.10007 2.08880 2.91080 2.08729 2.91477 2.09615 2.08909 2.08647 2.08683 2.08727 2.88625 2.08688 2.09656 2.78868 2.07511 2.08590 2.08796 2.09409 1.88484 1.74210 1.87542 1.97320 2.02306 1.92099 1.92369 1.99068 1.81759 1.84470 2.08088 1.85220 1.86178 1.89720 1.94538 1.90066 1.92228 1.91183 1.88623 1.98184 1.95482 1.83974 1.97128 1.84000 1.86286 1.81342 2.05011 1.86663 1.96345 1.89064 1.87284 1.94582 1.90098 1.92634 1.90263 1.91420 1.87219 1.89775 1.89378 1.95068 1.91728 1.88636 1.91789 1.81223 1.96396 1.93044 1.95412 1.93625 1.86821 1.98046 1.91794 1.91372 1.90092 1.89149 1.85493 1.85959 1.92620 1.93821 1.93291 1.94709 1.86100 1.94603 1.92414 1.90527 1.90849 1.91031 1.86790 1.95615 1.91422 1.95758 1.88491 1.87150 1.87621 2.04280 2.14227 2.09761 1.96513 1.88532 1.93400 1.89613 1.91989 1.85960 1.94980 1.91823 1.79331 1.96795 1.91605 1.91040 1.99110 1.89062 1.91227 1.89344 1.90672 1.86546 1.95479 1.93456 1.93250 1.88252 1.87548 1.88111 1.94690 1.94727 1.92962 1.89771 1.87974 1.85920 2.16566 2.09968 2.01660 1.91910 1.94514 1.93431 1.89182 1.89157 1.88036 2.13176 2.12651 2.02389 -1.10935 1.08881 3.12097 3.11083 0.81405 -1.14449 -1.05554 2.93087 0.97233 1.07099 -1.22579 3.09886 -0.70243 -2.88326 1.29525 -2.70939 1.39297 -0.71171 1.37623 -0.80460 -2.90927 0.97542 -1.12478 3.10736 2.90531 0.80510 -1.24594 -1.18169 3.00130 0.95026 1.08424 -3.10553 -1.02213 -0.84700 1.24641 -2.95337 -3.09976 -1.00635 1.07705 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0.00073 -0.00026 -0.00024 -0.00068 -0.00066 -0.00055 -0.00054 0.00018 0.00017 0.00024 0.00023 2.80753 1.87432 2.40017 2.95443 2.96369 2.92752 2.93414 2.91725 2.92504 2.10927 2.95337 2.91923 2.09956 2.99686 2.94012 2.10865 2.97347 2.91624 2.10687 2.93383 2.10109 2.08900 2.90995 2.95051 2.95319 2.96123 2.08718 2.09200 2.09106 2.08984 2.09254 2.08726 2.92537 2.09093 2.09721 2.08861 2.08748 2.08491 2.86687 2.59432 2.10008 2.08894 2.91072 2.08730 2.91489 2.09620 2.08915 2.08653 2.08690 2.08738 2.88638 2.08701 2.09647 2.78898 2.07514 2.08606 2.08797 2.09421 1.88495 1.74181 1.87563 1.97336 2.02300 1.92088 1.92376 1.99098 1.81726 1.84481 2.08076 1.85217 1.86187 1.89744 1.94536 1.90073 1.92202 1.91183 1.88620 1.98168 1.95513 1.83981 1.97124 1.83994 1.86272 1.81320 2.05018 1.86681 1.96349 1.89054 1.87285 1.94603 1.90098 1.92634 1.90254 1.91414 1.87211 1.89771 1.89364 1.95088 1.91732 1.88647 1.91770 1.81210 1.96410 1.93029 1.95410 1.93636 1.86826 1.98039 1.91818 1.91356 1.90106 1.89132 1.85495 1.85943 1.92639 1.93792 1.93309 1.94708 1.86109 1.94630 1.92410 1.90520 1.90853 1.91017 1.86784 1.95620 1.91424 1.95771 1.88479 1.87147 1.87613 2.04269 2.14241 2.09758 1.96531 1.88559 1.93387 1.89598 1.91983 1.85946 1.94977 1.91801 1.79344 1.96794 1.91620 1.91039 1.99120 1.89074 1.91212 1.89333 1.90674 1.86546 1.95508 1.93461 1.93256 1.88244 1.87529 1.88096 1.94696 1.94701 1.92974 1.89751 1.87990 1.85932 2.16559 2.09987 2.01649 1.91903 1.94530 1.93435 1.89180 1.89139 1.88041 2.13183 2.12646 2.02388 -1.10914 1.08883 3.12095 3.11174 0.81517 -1.14337 -1.05475 2.93187 0.97332 1.07212 -1.22445 3.10019 -0.70342 -2.88416 1.29413 -2.71043 1.39202 -0.71287 1.37523 -0.80550 -2.91039 0.97510 -1.12512 3.10711 2.90474 0.80452 -1.24644 -1.18238 3.00058 0.94962 1.08327 -3.10660 -1.02319 -0.84765 1.24567 -2.95412 -3.10030 -1.00699 1.07642 1.01829 3.14004 -1.06377 -3.10445 -0.98270 1.09667 -1.00550 1.11625 -3.08756 -0.60265 -2.71924 1.47539 -2.84560 1.32100 -0.76756 1.34355 -0.77303 -2.86159 3.12036 -0.90416 1.11503 0.98441 -3.04011 -1.02091 -1.08772 1.17094 -3.09304 -3.07943 1.08026 -0.96671 -0.97202 -3.09551 1.14070 1.11576 -1.00774 -3.05471 -0.88689 -2.97161 1.19426 -3.13737 1.06109 -1.05622 1.11836 -0.96636 -3.08368 0.90006 -1.23311 3.01725 -3.11904 1.03098 -1.00185 -1.10518 3.04484 1.01201 0.35157 -1.74822 2.47494 2.58690 0.48711 -1.57292 -1.62901 2.55439 0.49436 -0.92427 -3.09454 1.05356 -3.02809 1.08482 -1.05026 1.17745 -0.99282 -3.12790 -0.94431 1.19833 -3.07392 1.15499 -2.98556 -0.97462 -3.08334 -0.94070 1.07024 0.83852 -2.33696 2.90839 -0.26708 -1.28248 1.82523 2.85481 0.74429 -1.28475 0.78242 -1.32809 2.92605 -1.29078 2.88189 0.85285 -0.97020 1.13332 -3.06321 1.11757 -3.06209 -0.97544 -3.07354 -0.97001 1.11664 0.15040 2.24586 -1.96714 2.27367 -1.91405 0.15613 -1.92349 0.17198 2.24216 0.91637 -1.17747 3.07488 3.04886 0.95502 -1.07581 -1.19344 2.99590 0.96507 -0.87699 1.21084 -3.04327 2.29757 -1.89778 0.13129 -0.09095 3.10639 3.01573 -0.07012 0.90715 3.00542 -1.18358 3.09475 -1.09016 1.00403 -1.05009 1.04819 -3.14081 -0.95321 -3.07912 1.13833 1.15586 -0.97005 -3.03579 -3.09978 1.05750 -1.00823 -2.61483 0.57454 -0.46055 2.72881 1.54765 -1.54617 3.12104 -0.06817 -0.07389 3.02009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000014 0.008967 0.001496 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.441471e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 17 55 23 4 7 8 14 5 10 24 6 13 25 9 11 26 12 17 27 11 28 29 15 18 19 12 30 31 32 33 34 35 16 36 37 38 39 40 16 21 41 42 22 43 20 44 45 46 47 48 23 49 50 23 51 52 53 54 1.4855 0.9918 1.2702 1.5634 1.5683 1.5492 1.5527 1.5437 1.5478 1.1162 1.5629 1.5448 1.1111 1.5859 1.5558 1.1158 1.5734 1.5433 1.1149 1.5525 1.1118 1.1054 1.5399 1.5613 1.5629 1.5669 1.1045 1.107 1.1065 1.1058 1.1073 1.1045 1.548 1.1064 1.1098 1.1052 1.1046 1.1033 1.517 1.3729 1.1113 1.1053 1.5403 1.1045 1.5424 1.1092 1.1055 1.1041 1.1043 1.1045 1.5273 1.1043 1.1094 1.4757 1.0981 1.1038 1.1049 1.1081 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A116 A117 A118 17 4 4 4 7 7 8 3 3 3 5 5 10 4 4 4 6 6 13 5 5 5 9 9 11 3 3 3 12 12 17 3 3 3 11 11 28 6 6 6 15 15 18 4 4 4 12 12 30 6 6 6 8 8 32 7 7 7 10 10 34 5 5 5 16 16 36 3 3 3 38 38 39 9 9 16 13 13 13 15 15 41 1 1 1 7 7 22 9 9 9 20 20 44 9 9 9 46 46 47 18 18 18 23 23 49 15 15 23 17 17 17 52 52 53 2 2 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 22 22 22 22 22 22 23 23 23 55 7 8 14 8 14 14 5 10 24 10 24 24 6 13 25 13 25 25 9 11 26 11 26 26 12 17 27 17 27 27 11 28 29 28 29 29 15 18 19 18 19 19 12 30 31 30 31 31 8 32 33 32 33 33 10 34 35 34 35 35 16 36 37 36 37 37 38 39 40 39 40 40 16 21 21 15 41 42 41 42 42 7 22 43 22 43 43 20 44 45 44 45 45 46 47 48 47 48 48 23 49 50 49 50 50 23 51 51 52 53 54 53 54 54 20 21 21 107.9936 99.8149 107.4536 113.0559 115.9131 110.0644 110.2192 114.0575 104.14 105.6938 119.2257 106.123 106.6719 108.7015 111.462 108.8998 110.1386 109.5397 108.0731 113.5509 112.003 105.4092 112.946 105.4241 106.7342 103.9014 117.4629 106.9498 112.4976 108.3255 107.3056 111.487 108.9181 110.3711 109.0129 109.6757 107.2684 108.7328 108.5054 111.7657 109.852 108.0802 109.8868 103.833 112.5268 110.6063 111.9629 110.9389 107.0404 113.4717 109.8899 109.6479 108.9144 108.3746 106.2799 106.5468 110.3631 111.0512 110.7476 111.5601 106.6273 111.4993 110.2453 109.1641 109.3485 109.4527 107.0228 112.0789 109.6765 112.1612 107.9973 107.2288 107.4988 117.0439 122.7429 120.1843 112.5935 108.0209 110.8101 108.6404 110.0014 106.5473 111.7153 109.9063 102.7493 112.755 109.7818 109.4579 114.0816 108.3245 109.5652 108.4859 109.2469 106.8829 112.001 110.8423 110.7242 107.8606 107.4569 107.7796 111.5491 111.5703 110.5591 108.7309 107.7011 106.5241 124.0834 120.3029 115.5429 109.9563 111.4481 110.8277 108.3936 108.3787 107.7365 122.1406 121.8403 115.9606 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 55 55 55 7 7 7 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 7 7 7 8 8 8 3 3 3 10 10 10 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 13 13 13 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 11 11 11 26 26 26 5 5 5 9 9 9 26 26 26 3 3 3 17 17 17 27 27 27 3 3 3 12 12 12 27 27 27 3 3 3 28 28 28 29 29 29 6 6 18 18 19 19 6 6 6 15 15 15 19 19 19 6 6 6 15 15 15 18 18 18 4 4 4 30 30 30 31 31 31 5 5 5 36 36 36 37 37 37 9 9 9 21 21 21 9 9 16 16 1 1 1 7 7 7 43 43 43 9 9 9 44 44 44 45 45 45 18 18 49 49 50 50 15 15 51 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 17 17 17 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 7 22 43 5 10 24 5 10 24 5 10 24 12 17 27 12 17 27 12 17 27 11 28 29 11 28 29 11 28 29 38 39 40 38 39 40 38 39 40 6 13 25 6 13 25 6 13 25 12 30 31 12 30 31 12 30 31 9 11 26 9 11 26 9 11 26 16 36 37 16 36 37 16 36 37 15 18 19 15 18 19 15 18 19 8 32 33 8 32 33 8 32 33 10 34 35 10 34 35 10 34 35 1 22 43 1 22 43 1 22 43 6 32 33 6 32 33 6 32 33 16 21 16 21 16 21 20 44 45 20 44 45 20 44 45 46 47 48 46 47 48 46 47 48 7 34 35 7 34 35 7 34 35 15 41 42 15 41 42 15 41 42 13 41 42 13 41 42 23 51 23 51 52 53 54 52 53 54 52 53 54 23 49 50 23 49 50 23 49 50 2 21 2 21 2 21 2 20 2 -63.5611 62.3842 178.8185 178.2372 46.6415 -65.5742 -60.4779 167.9264 55.7107 61.3632 -70.2325 177.5518 -40.2465 -165.1985 74.2126 -155.2368 79.8112 -40.7778 78.8521 -46.1 -166.6889 55.8873 -64.4454 178.0385 166.4618 46.129 -71.387 -67.7056 171.9617 54.4456 62.1227 -177.9337 -58.5636 -48.5294 71.4142 -169.2156 -177.6031 -57.6595 61.7107 58.3985 179.9758 -60.8844 -177.7999 -56.2226 62.9172 -57.54 64.0373 -176.8229 -34.4843 -155.7577 84.5799 -162.9946 75.732 -43.9304 77.024 -44.2495 -163.9119 178.7515 -51.8414 63.8488 56.369 -174.2239 -58.5337 -62.3667 67.0404 -177.2694 -176.4401 61.9039 -55.3875 -55.7008 -177.3568 65.3519 63.9292 -57.7268 -175.0181 -50.7626 -170.2113 68.4642 -179.6908 60.8605 -60.464 64.1313 -55.3174 -176.642 51.5897 -70.613 172.918 -178.6887 59.1086 -57.3604 -63.2924 174.5049 58.0359 20.1145 -100.1812 141.7907 148.1922 27.8965 -90.1316 -93.3606 146.3437 28.3156 -52.894 -177.2594 60.4143 -173.4464 62.1881 -60.1382 67.5088 -56.8566 -179.1829 -54.1173 68.6252 -176.1564 66.1596 -171.0978 -55.8794 -176.6686 -53.926 61.2923 48.0331 -133.9209 166.6377 -15.3163 -73.4739 104.572 163.5905 42.6685 -73.5875 44.8458 -76.0762 167.6678 -73.9366 165.1413 48.8854 -55.5269 64.989 -175.4478 64.085 -175.3991 -55.8359 -176.0486 -55.5327 64.0305 8.6067 128.6544 -112.7459 130.2571 -109.6952 8.9045 -110.2294 9.8183 128.4181 52.5415 -67.4209 176.2168 174.7158 54.7534 -61.6089 -68.3426 171.695 55.3326 -50.2837 69.3201 -174.4067 131.6176 -108.7786 7.4946 -5.2004 177.997 172.7863 -4.0164 51.9478 172.1683 -67.8554 177.3004 -62.4791 57.4972 -60.1915 60.029 -179.9947 -54.6325 -176.4605 65.1857 66.1997 -55.6283 -173.9821 -177.6277 60.5442 -57.8095 -149.8039 32.9327 -26.349 156.3876 88.705 -88.5583 178.8124 -3.9153 -4.247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.22349999999983 AuxInfo=1/0/N:22,19,14,16,13,12,10,20,11,18,8,21,17,15,23,5,7,4,6,9,3,1,2/CRV:12.3,14.3,15.3,23.1/rA:55OO1CCCCCCCCCCCCC3CCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6;s4;s6s8;s7s10;s5;s3;s9;s13s15;s1s7;s9;s9;s18;s15;s17;s2s20s21;s4;s5;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s18;s18;s19;s19;s19;s20;s20;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6702875 0.1285641 0.1177742 -9.92027 -9.90121 -9.90015 -9.89755 -9.89491 -9.89370 -9.89321 -9.89119 -9.89102 -9.89058 -9.88964 -9.88828 -9.88817 -9.88499 -9.88406 -9.88203 -9.87979 -9.87648 -0.94935 -0.94457 -0.79930 -0.78281 -0.73612 -0.72584 -0.69789 -0.69629 -0.67948 -0.66014 -0.64649 -0.62223 -0.61408 -0.60259 -0.57287 -0.56406 -0.55086 -0.53538 -0.51473 -0.50048 -0.49341 -0.48094 -0.44990 -0.44698 -0.44068 -0.42882 -0.42223 -0.41605 -0.40891 -0.40298 -0.39340 -0.38918 -0.38016 -0.37681 -0.36950 -0.36591 -0.36343 -0.36130 -0.35271 -0.34584 -0.34243 -0.33532 -0.33460 -0.33151 -0.32839 -0.32455 -0.31875 -0.31674 -0.30878 -0.30457 -0.30004 -0.29245 -0.29072 -0.28299 -0.28001 -0.27221 -0.27071 -0.26555 -0.25994 -0.24801 -0.23982 -0.22578 -0.20969 -0.18011 -0.07192 0.02564 0.04506 0.06730 0.07091 0.07981 0.08198 0.08833 0.09510 0.09976 0.10154 0.11064 0.11157 0.11329 0.11959 0.12439 0.12540 0.12592 0.13185 0.13668 0.14061 0.14127 0.14305 0.14825 0.15286 0.15629 0.15870 0.16185 0.16854 0.16940 0.17293 0.17721 0.18119 0.18268 0.18922 0.19125 0.19417 0.19539 0.20345 0.20734 0.21274 0.21391 0.22147 0.22325 0.22838 0.23119 0.23803 0.24235 0.24518 0.24893 0.25493 0.25635 0.26010 0.26258 0.26875 0.28019 0.28207 0.29023 0.29280 0.30284 0.30608 0.30975 0.31202 0.31824 0.33054 0.33335 0.34611 0.34754 0.34968 0.35142 0.35424 0.35845 0.37695 0.37843 0.38389 0.39249 0.40114 0.40453 0.41020 0.41761 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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 H 1S 2S 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 55 H 1S 2S 1 4.8050 -1.1794 0.7176 4.9994 -180.3796 -139.3500 -138.1706 -6.6141 -17.0101 -3.0322 -27.7462 13.2834 14.4628 -6.6141 -17.0101 -3.0322 247.1333 -10.9323 -12.1757 -50.9086 -34.3579 49.8902 10.7052 5.2110 -11.7904 -16.7542 -11922.6639 -1707.9557 -748.1834 -86.0837 -506.7645 -7.2179 -19.0398 12.6866 -15.1948 -1965.3966 -1799.7938 -390.2123 -45.4145 -8.0555 26.8452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:22,19,14,16,13,12,10,20,11,18,8,21,17,15,23,5,7,4,6,9,3,1,2/CRV:12.3,14.3,15.3,23.1/rA:55OO1CCCCCCCCCCCCC3CCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6;s4;s6s8;s7s10;s5;s3;s9;s13s15;s1s7;s9;s9;s18;s15;s17;s2s20s21;s4;s5;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s18;s18;s19;s19;s19;s20;s20;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6535916 0.1252083 0.1147593 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= 278 279 280 280 280 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 20503 NPrTT= 102054 LenC2= 18004 LenP2D= 56681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.89D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 280 280 280 280 280 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -967.989484127625 -968.196471642661 -0.206987515037 -968.454408445277 -0.257936802615 -965.564362320640 2.890046124637 -968.230892615059 -2.666530294419 -968.539737686379 -0.308845071320 -968.553419875511 -0.013682189132 -968.554180182351 -0.000760306840 -968.554427443791 -0.000247261440 -968.554430832426 -0.000003388635 -968.554733365584 -0.000302533158 -968.554734730431 -0.000001364846 -968.554734603636 0.000000126795 -968.554734835841 -0.000000232206 -968.554734846867 -0.000000011026 -968.554734848349 -0.000000001482 -968.554734848744 -0.000000000395 -968.554734848738 0.000000000006 -968.554734848784 -0.000000000046 -968.554734849 19 9.647476117110e+02 -6.476066804518e+03 2.431184469273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401419. IVT= 282084 IEndB= 282084 NGot= 4160749568 MDV= 3220184190 LenX= 3220184190 LenY= 3220097313 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89043539e+00 -4.64017352e-01 2.82335530e-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 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 0.001068846 0.033040653 0.017326912 -0.054417317 -0.000942923 -0.026229842 0.000633403 0.009412925 -0.003129625 -0.007867974 -0.000854800 0.009446209 -0.002292654 0.000892674 -0.009554425 0.003059082 -0.001107864 0.005914694 0.003845179 -0.005416492 0.011047222 -0.004111956 0.003423555 0.003816936 0.000200289 0.006562222 -0.005240100 -0.003250331 -0.009332017 0.000105540 -0.004017749 -0.003803828 -0.000418291 0.003441610 -0.005671620 -0.004099347 0.005916800 0.000665006 0.004128137 0.000239708 -0.001820705 -0.002473236 0.023265482 -0.007692015 0.007937023 -0.004445472 -0.000425557 -0.002720812 0.003829037 -0.020575494 -0.006573770 0.005297235 -0.001051850 0.003285023 0.000170164 -0.000830354 0.004609992 0.004457333 0.002675117 -0.005598405 -0.013370388 0.017799896 -0.004572686 0.009588560 -0.001672406 -0.000462355 0.029529226 -0.012039761 0.017398995 -0.000324905 0.004925938 -0.006812765 0.001052815 0.000211316 0.009348936 -0.002170386 -0.002414409 -0.007746916 -0.000988657 0.003302255 -0.007644248 0.000834301 -0.002099568 -0.009093913 0.004712164 0.004074670 0.002081162 -0.002469749 -0.006221707 -0.001780109 -0.002402216 -0.002593647 0.006212777 -0.000316812 0.000989235 0.007798182 -0.004650597 0.005174592 -0.002323168 0.006650477 0.000849496 0.003645160 0.004510677 -0.003267428 -0.003310607 0.004401055 -0.005517765 0.001475258 0.000008204 0.000742664 -0.007460972 0.003559894 -0.006288265 0.001733376 0.003476090 0.005212345 -0.001236136 -0.006615355 0.000037279 0.001932687 0.002215638 -0.000617814 0.008697694 -0.006993918 -0.002422031 -0.001250144 -0.002327014 0.002412426 0.006743006 0.002836748 -0.001616497 -0.005948342 0.005030248 0.003655232 0.003005585 0.003852858 -0.004741589 0.002992623 0.003047842 0.005552895 0.000199083 -0.005730930 -0.000771989 0.000760944 -0.006287880 0.004082192 -0.000613305 -0.002395201 0.001477098 0.007518355 -0.003954440 -0.005916170 -0.002632428 0.004757558 0.003033510 0.003374628 0.001830069 -0.006688122 -0.000163724 -0.002799385 -0.001213700 -0.008496674 -0.003117304 0.005423196 -0.014949792 0.054417317 0.008243072 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -968.570297397615 -968.570319127227 -0.000021729611 -968.570318140713 0.000000986513 -968.570319297979 -0.000001157265 -968.570319373602 -0.000000075624 -968.570319378916 -0.000000005314 -968.570319380382 -0.000000001467 -968.570319380433 -0.000000000050 -968.570319380445 -0.000000000012 -968.570319380 9 9.634281224876e+02 -6.425882300710e+03 2.406856283968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401419. IVT= 282084 IEndB= 282084 NGot= 4160749568 MDV= 3220184190 LenX= 3220184190 LenY= 3220097313 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= 43365 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 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 -18.755270 -18.735550 -9.971385 -9.948777 -9.928894 -9.926989 -9.906529 -9.906104 -9.906009 -9.902135 -9.902116 -9.899593 -9.899093 -9.898775 -9.897190 -9.896991 -9.896447 -9.893598 -9.892585 -9.891339 -9.889646 -9.887168 -9.878736 -0.927065 -0.921532 -0.794795 -0.776529 -0.732014 -0.722233 -0.693822 -0.693487 -0.675679 -0.657759 -0.643474 -0.620557 -0.611751 -0.602442 -0.573076 -0.560388 -0.548758 -0.535490 -0.514124 -0.498946 -0.492096 -0.476789 -0.446269 -0.439651 -0.435620 -0.425304 -0.419174 -0.412535 -0.405844 -0.399155 -0.390611 -0.387887 -0.378151 -0.373392 -0.367201 -0.364276 -0.362588 -0.357263 -0.351207 -0.346522 -0.341828 -0.336053 -0.333143 -0.331515 -0.328319 -0.322410 -0.317409 -0.316870 -0.309147 -0.305401 -0.300121 -0.291809 -0.290187 -0.282203 -0.279179 -0.272980 -0.270969 -0.268542 -0.261809 -0.251559 -0.242383 -0.224521 -0.213062 -0.182879 -0.082223 0.020565 0.037565 0.064242 0.067264 0.073728 0.078610 0.082382 0.091771 0.095287 0.098223 0.104788 0.106899 0.108200 0.114647 0.116719 0.120067 0.121968 0.127907 0.130813 0.133617 0.135422 0.139390 0.143870 0.145730 0.151472 0.153707 0.155992 0.160888 0.160923 0.166797 0.169898 0.173185 0.175569 0.182991 0.184168 0.188031 0.189365 0.195409 0.201824 0.203989 0.208486 0.213698 0.216829 0.220733 0.225300 0.228533 0.232905 0.237702 0.239879 0.246005 0.248612 0.254101 0.255315 0.261847 0.272054 0.275537 0.282334 0.288793 0.296199 0.301330 0.304175 0.306009 0.313328 0.319530 0.328269 0.337610 0.341742 0.344164 0.346145 0.347560 0.350951 0.366770 0.369003 0.376848 0.383028 0.390934 0.391727 0.401722 0.408266 0.413885 0.414740 0.422836 0.425735 0.437631 0.441996 0.449775 0.455357 0.459665 0.467298 0.471998 0.476662 0.484678 0.491014 0.507419 0.513565 0.519683 0.521849 0.531150 0.534301 0.541722 0.552351 0.560418 0.563780 0.572424 0.584808 0.591532 0.606452 0.611739 0.628057 0.637643 0.640561 0.650872 0.658168 0.672409 0.680119 0.704458 0.725876 0.756193 0.759058 0.789230 0.818194 0.827997 0.829553 0.841442 0.845410 0.868778 0.880615 0.883154 0.887084 0.894922 0.911998 0.929697 0.944695 0.948850 0.952180 0.967957 0.977602 0.987323 1.003949 1.015947 1.018129 1.024433 1.027344 1.046281 1.066002 1.074520 1.079484 1.083850 1.094054 1.107251 1.121075 1.127800 1.131249 1.133752 1.137438 1.151320 1.155545 1.166072 1.183433 1.191965 1.208310 1.221516 1.230662 1.239637 1.255448 1.267874 1.276665 1.283507 1.318296 1.327749 1.338689 1.353373 1.378888 1.402213 1.406770 1.444436 1.479045 1.494845 1.582294 1.638539 1.644008 1.712846 1.722337 22.384704 22.473695 22.533053 22.565523 22.598834 22.602297 22.609300 22.629034 22.636559 22.643900 22.651833 22.676205 22.680775 22.682632 22.694001 22.713602 22.726377 22.745260 22.763039 22.770868 22.794101 41.513876 41.571791 29.118475 29.117321 15.956582 15.959972 15.954910 15.958318 15.957896 15.955909 15.958548 15.956704 15.956992 15.956879 15.956896 15.952747 15.957934 15.955244 15.956332 15.955741 15.957198 15.956608 15.955935 15.956697 15.955602 2.620345 2.511480 1.298499 1.344715 1.396258 1.369611 1.476056 1.456066 1.488054 1.472508 1.449836 1.402543 1.407799 1.423534 1.404792 1.443167 1.362956 1.454088 1.442850 1.317119 1.259316 1.254707 1.129326 1.165637 1.048664 1.154118 1.119007 1.096234 1.094458 1.149490 1.244804 1.129913 1.193885 1.238900 1.235640 1.047823 1.200744 1.179774 1.384169 1.193129 1.187513 1.184572 1.160444 1.428495 1.323198 1.330139 1.265732 1.271486 1.475058 1.379420 1.253495 1.324358 1.244864 1.420643 1.374054 1.372675 1.286823 1.439881 1.542117 1.521193 1.508958 1.526803 2.178167 2.326516 1.815076 1.639233 1.411588 1.104109 1.066766 1.238676 1.102142 1.221166 1.175222 1.084177 1.100712 1.196191 1.168060 1.210385 1.141849 1.323246 1.101380 1.199990 1.188719 1.176451 1.183287 1.419336 1.047719 1.121231 1.329383 1.191714 1.189606 1.177656 1.369291 1.254733 1.394180 1.352669 1.237073 1.230631 1.298023 1.267278 1.221813 1.265532 1.302874 1.464511 1.458194 1.244676 1.330654 1.383353 1.412060 1.439190 1.555905 1.483524 1.398389 1.563112 1.601360 1.459127 1.513084 1.353224 1.593304 1.700557 1.355476 1.661465 1.512874 1.501494 1.411568 1.674594 1.564623 1.481723 1.706480 1.586153 1.975016 1.792659 1.864091 1.695714 1.917454 1.854992 2.009934 2.161507 2.001751 2.018102 2.079079 2.024439 2.015265 2.123347 2.422943 2.185145 2.131572 1.947594 2.195588 2.108847 2.418288 2.383716 2.312728 2.103743 1.838275 1.754915 2.044889 2.216279 2.103465 2.256545 2.374671 2.354391 2.140355 2.285490 2.145008 2.021837 1.995788 2.451262 2.212026 2.122209 2.031080 2.065209 1.991512 2.173378 1.980901 1.933676 1.927317 2.146374 1.970736 2.230454 2.157824 2.243183 2.046371 2.265593 2.513499 2.356676 2.336617 2.339524 2.524569 2.686517 2.804467 2.738826 2.750949 2.601518 2.831256 2.916729 2.947972 3.017963 2.893447 3.048237 2.955220 2.831926 2.842123 2.960707 3.048922 2.938813 2.916504 2.990815 2.869203 2.874980 2.728859 2.748560 2.723832 2.968371 2.899248 2.717880 2.685898 2.885494 2.703288 2.654201 2.721848 2.685691 2.753944 2.761618 2.846141 2.810661 2.843724 2.697272 2.744705 2.703513 2.806952 2.825292 2.749113 2.819086 2.841710 2.863255 2.877930 2.933578 3.106822 2.886049 2.871990 3.096009 3.119237 3.233554 3.515129 3.419640 5.057120 4.629945 57.417144 57.419343 57.409602 57.411473 57.408015 57.411611 57.407388 57.399297 57.394023 57.396006 57.403134 57.386715 57.389337 57.398923 57.396233 57.374967 57.396517 57.393078 57.396023 57.393647 57.405913 105.849137 105.842952 9.634281224876D+02 PT4676.200S 2017-06-19T19:35:57.000+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 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 C 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 H 1S|2S|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|55 H 1S|2S 1.13226 0.85955 0.94094 0.90044 1.34519 1.05611 1.07313 0.51856 0.31562 0.27200 1.13247 0.85921 0.97335 0.84732 1.06536 1.35116 0.97791 0.23460 0.44658 0.32339 1.17433 0.81384 0.71887 0.52196 0.86192 0.87445 0.85151 -0.05606 -0.06338 -0.18726 1.17429 0.81388 0.71788 0.59949 0.87787 0.86459 0.89609 0.03050 0.04307 0.13174 1.17427 0.81389 0.71752 0.60742 0.87384 0.86165 0.90361 0.05017 0.03675 0.12405 1.17435 0.81392 0.71795 0.62014 0.84584 0.86507 0.89683 -0.01186 0.05065 0.13579 1.17431 0.81387 0.72139 0.59688 0.87778 0.86525 0.89138 0.00675 0.07508 0.15165 1.17426 0.81405 0.72063 0.66240 0.87158 0.90437 0.90170 0.12549 0.18294 0.23111 1.17433 0.81373 0.71497 0.62479 0.86857 0.85811 0.85812 0.01227 -0.08035 -0.09313 1.17423 0.81412 0.72034 0.63131 0.85871 0.90426 0.92288 0.08266 0.17328 0.30108 1.17423 0.81407 0.71798 0.66122 0.87162 0.88854 0.91998 0.09690 0.18122 0.22774 1.17426 0.81415 0.72015 0.62501 0.88679 0.86639 0.92188 0.15213 0.11225 0.24541 1.17424 0.81412 0.72210 0.64208 0.86920 0.90373 0.91040 0.06016 0.18441 0.21983 1.17418 0.81420 0.71993 0.74733 0.92848 0.92934 0.87477 0.26575 0.27298 0.16662 1.17448 0.81374 0.76086 0.38130 0.91401 0.90229 0.73133 -0.12693 -0.22651 0.11599 1.17419 0.81409 0.72015 0.68887 0.89651 0.89031 0.91869 0.16397 0.15414 0.23700 1.17436 0.81401 0.74195 0.55217 0.90351 0.72310 0.95128 0.05023 0.02697 0.23230 1.17425 0.81413 0.72097 0.64709 0.86833 0.89687 0.91352 0.06314 0.19088 0.22757 1.17420 0.81418 0.72216 0.72736 0.93130 0.92937 0.86644 0.26174 0.25651 0.15165 1.17418 0.81409 0.72441 0.64135 0.88763 0.89641 0.93162 0.09793 0.15935 0.24620 1.17434 0.81388 0.74575 0.62337 0.91526 0.92018 0.80884 0.15619 0.23119 0.24111 1.17421 0.81424 0.72703 0.68512 0.89943 0.93214 0.90254 0.17476 0.24893 0.19321 1.17458 0.81385 0.79433 0.33567 0.84123 0.93487 0.71298 0.05497 0.03521 0.13432 0.52149 0.24274 0.52476 0.23370 0.51966 0.27207 0.52197 0.24031 0.52031 0.28458 0.51716 0.22624 0.52155 0.26274 0.52142 0.23376 0.52256 0.24862 0.52190 0.25401 0.52003 0.25410 0.52082 0.25810 0.52107 0.24669 0.51861 0.25669 0.51792 0.25326 0.51416 0.23014 0.51875 0.25123 0.51599 0.25551 0.51816 0.24481 0.52518 0.22910 0.51815 0.25955 0.51978 0.25597 0.51694 0.25762 0.51564 0.25136 0.51522 0.24741 0.51283 0.24255 0.51413 0.24095 0.51650 0.21367 0.51227 0.24493 0.51536 0.24878 0.51544 0.28446 0.49939 0.17286 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 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 -0.413791 -0.211343 0.489821 -0.149389 -0.163158 -0.108670 -0.174339 -0.588533 0.248591 -0.582863 -0.553514 -0.518417 -0.500262 -0.893586 0.559440 -0.657913 -0.169879 -0.516766 -0.834930 -0.573172 -0.630097 -0.751596 0.167996 0.235774 0.241533 0.208272 0.237727 0.195108 0.256599 0.215714 0.244824 0.228820 0.224085 0.225878 0.221086 0.232244 0.224708 0.228816 0.255697 0.230017 0.228494 0.237036 0.245718 0.222290 0.224249 0.225446 0.233003 0.237366 0.244621 0.244917 0.269823 0.242794 0.235863 0.200101 0.327749 0.00000 -9.92699 -9.90653 -9.90610 -9.90601 -9.90214 -9.90212 -9.89959 -9.89909 -9.89878 -9.89719 -9.89699 -9.89645 -9.89360 -9.89259 -9.89134 -9.88965 -9.88717 -9.87874 -0.92707 -0.92153 -0.79480 -0.77653 -0.73201 -0.72223 -0.69382 -0.69349 -0.67568 -0.65776 -0.64347 -0.62056 -0.61175 -0.60244 -0.57308 -0.56039 -0.54876 -0.53549 -0.51412 -0.49895 -0.49210 -0.47679 -0.44627 -0.43965 -0.43562 -0.42530 -0.41917 -0.41253 -0.40584 -0.39916 -0.39061 -0.38789 -0.37815 -0.37339 -0.36720 -0.36428 -0.36259 -0.35726 -0.35121 -0.34652 -0.34183 -0.33605 -0.33314 -0.33152 -0.32832 -0.32241 -0.31741 -0.31687 -0.30915 -0.30540 -0.30012 -0.29181 -0.29019 -0.28220 -0.27918 -0.27298 -0.27097 -0.26854 -0.26181 -0.25156 -0.24238 -0.22452 -0.21306 -0.18288 -0.08222 0.02056 0.03757 0.06424 0.06726 0.07373 0.07861 0.08238 0.09177 0.09529 0.09822 0.10479 0.10690 0.10820 0.11465 0.11672 0.12007 0.12197 0.12791 0.13081 0.13362 0.13542 0.13939 0.14387 0.14573 0.15147 0.15371 0.15599 0.16089 0.16092 0.16680 0.16990 0.17319 0.17557 0.18299 0.18417 0.18803 0.18937 0.19541 0.20182 0.20399 0.20849 0.21370 0.21683 0.22073 0.22530 0.22853 0.23290 0.23770 0.23988 0.24601 0.24861 0.25410 0.25532 0.26185 0.27205 0.27554 0.28233 0.28879 0.29620 0.30133 0.30418 0.30601 0.31333 0.31953 0.32827 0.33761 0.34174 0.34416 0.34614 0.34756 0.35095 0.36677 0.36900 0.37685 0.38303 0.39093 0.39173 0.40172 0.40827 0.41388 0.41474 0.42284 0.42573 0.43763 0.44200 0.44977 0.45536 0.45967 0.46730 0.47200 0.47666 0.48468 0.49101 0.50742 0.51357 0.51968 0.52185 0.53115 0.53430 0.54172 0.55235 0.56042 0.56378 0.57242 0.58481 0.59153 0.60645 0.61174 0.62806 0.63764 0.64056 0.65087 0.65817 0.67241 0.68012 0.70446 0.72588 0.75619 0.75906 0.78923 0.81819 0.82800 0.82955 0.84144 0.84541 0.86878 0.88062 0.88315 0.88708 0.89492 0.91200 0.92970 0.94470 0.94885 0.95218 0.96796 0.97760 0.98732 1.00395 1.01595 1.01813 1.02443 1.02734 1.04628 1.06600 1.07452 1.07948 1.08385 1.09405 1.10725 1.12107 1.12780 1.13125 1.13375 1.13744 1.15132 1.15554 1.16607 1.18343 1.19197 1.20831 1.22152 1.23066 1.23964 1.25545 1.26787 1.27666 1.28351 1.31830 1.32775 1.33869 1.35337 1.37889 1.40221 1.40677 1.44444 1.47905 1.49484 1.58229 1.63854 1.64401 1.71285 1.72234 22.38470 22.47370 22.53305 22.56552 22.59883 22.60230 22.60930 22.62903 22.63656 22.64390 22.65183 22.67620 22.68077 22.68263 22.69400 22.71360 22.72638 22.74526 22.76304 22.77087 22.79410 41.51388 41.57179 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 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 -18.75527 -18.73555 -9.97138 -9.94878 -9.92889 -9.92699 -9.90653 -9.90610 -9.90601 -9.90214 -9.90212 -9.89959 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1.17434 0.81390 0.71678 0.61568 0.86807 0.85500 0.88985 0.02974 0.03866 0.11500 1.17430 0.81391 0.71616 0.62070 0.86771 0.85801 0.89731 0.04469 0.03259 0.13001 1.17437 0.81393 0.71728 0.62796 0.84254 0.86340 0.89095 -0.01177 0.04458 0.13376 1.17437 0.81391 0.72016 0.61318 0.86594 0.85147 0.88725 0.00348 0.05715 0.15265 1.17430 0.81408 0.71926 0.67488 0.86533 0.89745 0.89402 0.12609 0.17929 0.21697 1.17437 0.81374 0.71414 0.63408 0.86369 0.85515 0.85163 0.01541 -0.07140 -0.08372 1.17429 0.81415 0.71908 0.65490 0.84650 0.89591 0.91557 0.08882 0.17721 0.27722 1.17426 0.81409 0.71706 0.67251 0.86693 0.88505 0.91276 0.10028 0.17964 0.21249 1.17432 0.81418 0.71946 0.64740 0.87792 0.85198 0.91533 0.15479 0.11339 0.22328 1.17429 0.81414 0.72085 0.65720 0.85637 0.89714 0.90628 0.06068 0.17805 0.21703 1.17421 0.81422 0.71860 0.75313 0.92207 0.92454 0.87082 0.26026 0.26857 0.16282 1.17453 0.81375 0.76137 0.40768 0.89931 0.90034 0.72316 -0.11784 -0.21600 0.11349 1.17423 0.81411 0.71873 0.70259 0.88770 0.88420 0.91223 0.16370 0.15123 0.23260 1.17448 0.81400 0.74075 0.58433 0.89128 0.69465 0.94499 0.05973 0.03526 0.22016 1.17428 0.81415 0.71991 0.66187 0.86036 0.89159 0.90898 0.06877 0.17713 0.21632 1.17424 0.81420 0.72092 0.73594 0.92660 0.92401 0.85718 0.25642 0.25126 0.15103 1.17424 0.81411 0.72203 0.66666 0.87498 0.89018 0.92175 0.10230 0.16942 0.22763 1.17438 0.81392 0.74514 0.62862 0.90153 0.91721 0.80596 0.14505 0.21251 0.24347 1.17424 0.81428 0.72515 0.69716 0.89079 0.92453 0.89731 0.17399 0.24158 0.19426 1.17465 0.81389 0.79259 0.35053 0.83076 0.92548 0.70180 0.05193 0.03593 0.14415 0.51604 0.27250 0.51783 0.25309 0.51394 0.28688 0.51573 0.26833 0.51400 0.29849 0.51287 0.24373 0.51685 0.27163 0.51608 0.25250 0.51716 0.26398 0.51759 0.26030 0.51496 0.27232 0.51653 0.26555 0.51637 0.25757 0.51349 0.27039 0.51372 0.26368 0.51021 0.23514 0.51492 0.26335 0.50965 0.26891 0.51400 0.25189 0.52063 0.24738 0.51352 0.26913 0.51569 0.26834 0.51303 0.26615 0.51194 0.25897 0.51173 0.25514 0.50880 0.24688 0.50806 0.26106 0.51133 0.23411 0.50837 0.25158 0.51063 0.25687 0.50998 0.28917 0.49097 0.18465 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 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 -0.436603 -0.238070 0.452675 -0.117017 -0.155391 -0.097004 -0.139571 -0.561665 0.232908 -0.563640 -0.535066 -0.492025 -0.482026 -0.869246 0.540204 -0.641321 -0.159625 -0.493371 -0.811803 -0.563300 -0.587766 -0.733294 0.178294 0.211461 0.229084 0.199183 0.215947 0.187504 0.243408 0.211519 0.231423 0.218862 0.222109 0.212721 0.217916 0.226059 0.216121 0.222599 0.254647 0.221726 0.221440 0.234104 0.231993 0.217353 0.215963 0.220822 0.229084 0.233126 0.244325 0.230877 0.254560 0.240047 0.232505 0.200857 0.324377 0.00000 1.98850690e+00 -5.32041543e-01 2.92756510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0543 -1.3523 0.7441 5.2847 -183.4929 -139.1586 -139.4499 -6.4282 -18.6132 -3.2882 -29.4591 14.8752 14.5839 -6.4282 -18.6132 -3.2882 273.9484 -11.0834 -10.5659 -48.6728 -40.7404 51.2781 11.8379 3.7441 -12.7304 -19.5549 -12372.2077 -1738.1854 -771.1492 -92.8157 -585.1719 -4.2026 -19.5036 -0.8839 -10.9572 -2015.9868 -1870.0972 -400.7950 -47.3438 -20.5277 26.6492 0 -968.5703194 4.729E-9 2.778E-5 -21.9021236,11.059376,10.8427476,-4.7791887,-13.838422,-2.4446901 C01 [X(C21H32O2)] 1.9885069 -0.5320415 0.2927565 @ 0.000013986 0.000025694 -0.000002988 0.000050352 0.000002490 0.000034003 0.000010646 -0.000006372 0.000013865 0.000020614 0.000008840 -0.000015729 -0.000015209 -0.000026388 -0.000022044 0.000012887 -0.000018765 -0.000002329 -0.000003555 0.000025576 -0.000003255 0.000021289 -0.000033795 0.000017716 0.000031375 -0.000009300 0.000032328 -0.000029242 -0.000000712 0.000008564 -0.000024337 0.000004135 0.000031798 0.000018503 -0.000032075 0.000039475 -0.000035838 0.000034463 0.000027970 -0.000014321 -0.000005899 -0.000027690 -0.000080284 0.000070943 -0.000009626 0.000062319 -0.000010662 -0.000015980 -0.000000144 -0.000054414 0.000014378 0.000031350 -0.000006342 0.000004212 0.000002533 -0.000012034 -0.000086318 0.000000303 0.000017248 0.000075457 0.000104809 -0.000030697 0.000056322 -0.000037527 -0.000046658 0.000031232 -0.000124626 0.000020489 -0.000084044 0.000005641 -0.000008318 -0.000002581 -0.000012554 -0.000016799 -0.000004035 -0.000008107 0.000006676 -0.000008559 0.000000729 -0.000000654 -0.000030576 0.000001276 -0.000003505 -0.000027345 0.000020780 0.000019969 0.000013862 -0.000010385 -0.000022441 -0.000012799 -0.000020061 0.000009980 0.000022589 0.000002995 0.000010308 0.000004825 -0.000011538 0.000022519 -0.000025969 0.000009828 -0.000005787 0.000003180 0.000000858 0.000005333 -0.000024172 0.000013976 -0.000019557 0.000002221 -0.000005544 0.000002793 -0.000025682 0.000015075 -0.000031389 0.000012828 0.000022094 0.000013455 0.000015720 0.000009072 0.000005785 0.000009876 -0.000028669 0.000007666 0.000012429 -0.000030616 -0.000019172 -0.000014999 0.000009205 -0.000027238 0.000014784 0.000003616 0.000006365 -0.000018886 0.000016568 0.000014763 0.000023256 -0.000002788 -0.000005730 0.000028815 0.000011610 0.000025537 0.000017539 -0.000023975 0.000006509 0.000020269 -0.000002985 0.000031863 -0.000033994 0.000006089 0.000012356 -0.000009027 -0.000027564 -0.000001511 -0.000021940 0.000036091 0.000019806 0.000016586 -0.000002704 -0.000012412 -0.000001645 -0.000005983 0.000005272 -0.000035448 -0.000007914 0.000031791 -0.000038439 284.22349999999983 AuxInfo=1/0/N:22,19,14,16,13,12,10,20,11,18,8,21,17,15,23,5,7,4,6,9,3,1,2/CRV:12.3,14.3,15.3,23.1/rA:55OO1CCCCCCCCCCCCC3CCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6;s4;s6s8;s7s10;s5;s3;s9;s13s15;s1s7;s9;s9;s18;s15;s17;s2s20s21;s4;s5;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s18;s18;s19;s19;s19;s20;s20;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000092747 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:22,19,14,16,13,12,10,20,11,18,8,21,17,15,23,5,7,4,6,9,3,1,2/CRV:12.3,14.3,15.3,23.1/rA:55OO1CCCCCCCCCCCCC3CCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6;s4;s6s8;s7s10;s5;s3;s9;s13s15;s1s7;s9;s9;s18;s15;s17;s2s20s21;s4;s5;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s18;s18;s19;s19;s19;s20;s20;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12742.inp" -scrdir="/scratch/" chk=000092747-Freq.chk nprocshared=8 mem=31GB #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 000092747 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000115 0.000032 0.015834 0.004873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.130371e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2087.0275848425 294 680 294 87 87 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 55 55 55 1.00e+00 60 F C21H32O2 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 0 284.22349999999983 AuxInfo=1/0/N:22,19,14,16,13,12,10,20,11,18,8,21,17,15,23,5,7,4,6,9,3,1,2/CRV:12.3,14.3,15.3,23.1/rA:55OO1CCCCCCCCCCCCC3CCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6;s4;s6s8;s7s10;s5;s3;s9;s13s15;s1s7;s9;s9;s18;s15;s17;s2s20s21;s4;s5;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s18;s18;s19;s19;s19;s20;s20;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6535916 0.1252083 0.1147593 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= 20503 NPrTT= 102054 LenC2= 18004 LenP2D= 56681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.89D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 280 280 280 280 280 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -968.038903986089 -968.230211518920 -0.191307532831 -968.423407563384 -0.193196044464 -964.930332440206 3.493075123178 -968.195769780509 -3.265437340303 -968.556798452200 -0.361028671691 -968.568905049901 -0.012106597701 -968.570099751847 -0.001194701946 -968.570146196457 -0.000046444610 -968.570151953844 -0.000005757387 -968.570321404742 -0.000169450898 -968.570322310418 -0.000000905676 -968.570322170376 0.000000140042 -968.570322558246 -0.000000387870 -968.570322577248 -0.000000019003 -968.570322578765 -0.000000001517 -968.570322579447 -0.000000000682 -968.570322579511 -0.000000000064 -968.570322579564 -0.000000000053 -968.570322580 19 9.634280940958e+02 -6.425882280973e+03 2.406856279455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953401915. IVT= 282580 IEndB= 282580 NGot= 4160749568 MDV= 3220183694 LenX= 3220183694 LenY= 3220096817 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= 43365 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 4160748720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953135265. 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 3.85D+02 1.30D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.77D+02 3.88D+00. 165 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 2.92D-01 5.13D-02. 165 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 9.26D-05 6.95D-04. 72 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 7.15D-09 6.38D-06. 4 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 5.90D-13 1.11D-07. 1 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 7.20D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 737 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.811 -8.662 206.735 -13.003 0.704 175.238 448.690 -20.159 350.861 -54.307 6.025 342.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5873.200S 2017-06-19T19:48:26.000+02:00 -18.75527 -18.73555 -9.97139 -9.94878 -9.92890 -9.92699 -9.90653 -9.90611 -9.90601 -9.90214 -9.90212 -9.89959 -9.89909 -9.89878 -9.89719 -9.89699 -9.89645 -9.89360 -9.89259 -9.89134 -9.88965 -9.88717 -9.87874 -0.92707 -0.92153 -0.79480 -0.77653 -0.73201 -0.72223 -0.69382 -0.69349 -0.67568 -0.65776 -0.64347 -0.62056 -0.61175 -0.60244 -0.57308 -0.56039 -0.54876 -0.53549 -0.51412 -0.49895 -0.49210 -0.47679 -0.44627 -0.43965 -0.43562 -0.42530 -0.41917 -0.41253 -0.40584 -0.39916 -0.39061 -0.38789 -0.37815 -0.37339 -0.36720 -0.36428 -0.36259 -0.35726 -0.35121 -0.34652 -0.34183 -0.33605 -0.33314 -0.33152 -0.32832 -0.32241 -0.31741 -0.31687 -0.30915 -0.30540 -0.30012 -0.29181 -0.29019 -0.28220 -0.27918 -0.27298 -0.27097 -0.26854 -0.26181 -0.25156 -0.24238 -0.22452 -0.21306 -0.18288 -0.08222 0.02057 0.03757 0.06424 0.06726 0.07373 0.07861 0.08238 0.09177 0.09529 0.09822 0.10479 0.10690 0.10820 0.11465 0.11672 0.12007 0.12197 0.12791 0.13081 0.13362 0.13542 0.13939 0.14387 0.14573 0.15147 0.15371 0.15599 0.16089 0.16092 0.16680 0.16990 0.17318 0.17557 0.18299 0.18417 0.18803 0.18936 0.19541 0.20182 0.20399 0.20849 0.21370 0.21683 0.22073 0.22530 0.22853 0.23290 0.23770 0.23988 0.24601 0.24861 0.25410 0.25531 0.26185 0.27205 0.27554 0.28233 0.28879 0.29620 0.30133 0.30418 0.30601 0.31333 0.31953 0.32827 0.33761 0.34174 0.34416 0.34615 0.34756 0.35095 0.36677 0.36900 0.37685 0.38303 0.39094 0.39173 0.40172 0.40827 0.41388 0.41474 0.42283 0.42573 0.43763 0.44199 0.44977 0.45536 0.45967 0.46730 0.47200 0.47666 0.48468 0.49101 0.50742 0.51357 0.51968 0.52185 0.53115 0.53430 0.54172 0.55234 0.56042 0.56378 0.57242 0.58481 0.59153 0.60645 0.61174 0.62806 0.63764 0.64056 0.65087 0.65817 0.67241 0.68012 0.70446 0.72588 0.75619 0.75905 0.78923 0.81819 0.82800 0.82955 0.84144 0.84541 0.86878 0.88062 0.88315 0.88708 0.89492 0.91200 0.92970 0.94470 0.94885 0.95218 0.96796 0.97760 0.98732 1.00395 1.01595 1.01813 1.02443 1.02734 1.04628 1.06600 1.07452 1.07948 1.08385 1.09406 1.10725 1.12107 1.12780 1.13125 1.13375 1.13744 1.15132 1.15554 1.16607 1.18343 1.19197 1.20831 1.22152 1.23066 1.23964 1.25545 1.26787 1.27667 1.28351 1.31830 1.32775 1.33869 1.35337 1.37889 1.40221 1.40677 1.44444 1.47905 1.49484 1.58230 1.63854 1.64401 1.71284 1.72234 22.38470 22.47369 22.53305 22.56552 22.59883 22.60230 22.60930 22.62903 22.63656 22.64390 22.65183 22.67620 22.68077 22.68263 22.69400 22.71360 22.72638 22.74526 22.76304 22.77087 22.79410 41.51387 41.57179 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 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 -0.436604 -0.238069 0.452663 -0.116990 -0.155461 -0.096990 -0.139570 -0.561684 0.232913 -0.563644 -0.535042 -0.492024 -0.481986 -0.869246 0.540167 -0.641363 -0.159625 -0.493362 -0.811778 -0.563310 -0.587740 -0.733294 0.178298 0.211450 0.229108 0.199196 0.215949 0.187508 0.243408 0.211523 0.231426 0.218855 0.222104 0.212720 0.217915 0.226054 0.216120 0.222601 0.254650 0.221732 0.221454 0.234107 0.231994 0.217353 0.215961 0.220816 0.229072 0.233123 0.244328 0.230881 0.254550 0.240047 0.232503 0.200856 0.324378 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 O O C C C C C C C C C C C C C C C C C C C C C -0.112226 -0.238069 0.452663 0.094460 0.073648 0.102206 0.076378 -0.130768 0.232913 -0.120696 -0.094083 -0.061390 -0.039812 -0.170263 0.540167 -0.185802 0.072369 -0.060047 -0.128767 -0.088102 -0.333190 -0.059888 0.178298 0.00000 -1.98662679e+00 5.35172865e-01 3.00064557e-01 2.95811148e+02 -8.66244584e+00 2.06735334e+02 -1.30033200e+01 7.04213911e-01 1.75238407e+02 -13.2760 -8.0031 -0.0007 -0.0006 -0.0005 7.8204 32.0810 41.9741 59.4017 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.7282 41.8961 59.3426 76.0581 96.5520 121.1667 152.5563 164.3169 172.5020 191.4324 194.5455 209.5471 225.9325 230.3927 241.8572 260.5766 264.8205 271.4019 283.3793 290.5104 296.2112 317.4740 340.9060 356.0793 370.1824 384.0812 413.5843 424.2894 432.6413 452.6802 456.8674 483.1467 498.1709 528.3483 530.8619 553.9789 563.5154 609.2807 634.3787 646.2471 676.6003 715.4576 736.8882 775.4732 805.8180 817.7908 830.4893 837.3281 847.0246 861.9851 882.9341 901.6857 913.3548 921.2670 934.3891 946.5257 951.6932 961.4968 970.0022 991.0209 1000.1330 1012.8074 1022.9196 1023.9542 1028.5886 1030.7608 1047.7812 1070.9718 1072.8026 1085.9888 1087.6876 1110.2198 1113.9423 1121.9713 1125.8966 1132.8580 1157.9930 1161.8998 1175.0098 1187.1368 1188.2827 1197.5837 1203.4875 1211.6574 1228.7510 1234.1229 1238.4026 1249.0689 1261.7731 1268.1328 1277.1144 1279.3850 1282.3963 1290.1961 1298.8646 1304.7527 1315.9386 1321.4782 1323.9134 1327.2475 1332.8919 1342.1927 1345.3655 1350.2197 1352.0588 1356.6367 1371.7499 1373.4241 1383.3686 1387.6250 1391.0988 1445.3147 1453.6567 1461.5685 1465.5465 1468.3783 1468.7326 1470.2269 1472.1107 1474.1414 1480.4515 1482.5069 1486.0874 1493.4189 1500.1841 1583.1691 1623.0611 2901.7844 2913.8814 2920.4144 2949.2324 2952.0719 2959.0601 2970.0853 2971.5558 2974.2957 2979.7345 2981.1530 2984.4550 2985.9633 2990.2866 2996.5107 3034.4085 3035.4512 3035.7154 3038.7790 3040.1090 3041.4598 3046.1144 3062.2554 3063.2939 3069.5898 3075.1379 3078.3984 3080.3135 3082.7116 3090.8849 3117.0996 3544.6384 5.5563 3.4329 4.2322 3.3703 4.0694 2.7195 2.4971 3.9351 1.9491 2.2093 2.1085 2.9924 1.7534 1.2951 1.6118 2.0605 2.1307 1.4352 1.3440 2.3491 2.5912 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