Gaussian 09 GINC-KIMIK2076 CBGUSER 000222809 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.2222999999998 0 1 AuxInfo=1/0/N:25,20,19,17,15,22,14,18,16,21,11,23,13,24,5,6,10,7,9,8,12,3,4,1,2/CRV:12.3,14.3,22.1,23.1/rA:57OOO1O1CCCCCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s7;s8s10;s2s8;s9;s6;s5;s12s14;s13s15;s9;s8;s9;s13;s18;s3s12;s4s21s22;s23;s5;s6;s7;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s1;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9436.inp" -scrdir="/scratch/" chk=000222809.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222809 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 25 25 25 10 53 12 54 23 24 6 7 15 26 8 14 27 9 10 28 11 12 19 13 18 20 11 29 30 31 16 23 17 21 32 16 33 34 17 35 36 37 38 39 40 22 41 42 43 44 45 46 47 48 24 49 50 24 51 52 25 55 56 57 1.4451 0.9764 1.4354 0.9923 1.2143 1.2109 1.5357 1.5538 1.5384 1.1157 1.5583 1.5384 1.1247 1.5639 1.5518 1.1248 1.5344 1.5744 1.5322 1.5656 1.5619 1.5361 1.5433 1.1185 1.1101 1.1057 1.5464 1.5445 1.5379 1.5361 1.1217 1.5467 1.1013 1.1021 1.5285 1.1067 1.1071 1.0983 1.1099 1.107 1.1088 1.5287 1.1085 1.1083 1.1057 1.0938 1.0936 1.093 1.095 1.1017 1.5104 1.1085 1.11 1.5135 1.1094 1.1094 1.4934 1.0976 1.1014 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 10 12 6 6 6 7 7 15 5 5 5 8 8 14 5 5 5 9 9 10 6 6 6 11 11 12 7 7 7 13 13 18 1 1 1 7 7 11 8 8 8 10 10 30 2 2 2 8 8 16 9 9 9 17 17 21 6 6 6 16 16 33 5 5 5 17 17 35 12 12 12 14 14 37 13 13 13 15 15 39 9 9 9 22 22 41 8 8 8 43 43 44 9 9 9 46 46 47 13 13 13 24 24 49 18 18 18 24 24 51 3 3 12 4 4 21 23 23 23 55 55 56 1 2 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 53 54 7 15 26 15 26 26 8 14 27 14 27 27 9 10 28 10 28 28 11 12 19 12 19 19 13 18 20 18 20 20 7 11 29 11 29 29 10 30 31 30 31 31 8 16 23 16 23 23 17 21 32 21 32 32 16 33 34 33 34 34 17 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 22 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 24 49 50 49 50 50 24 51 52 51 52 52 12 25 25 21 22 22 55 56 57 56 57 57 110.4622 110.5912 107.6916 110.0694 110.3571 110.4427 108.8274 109.4285 111.2735 119.6715 107.6745 103.8018 107.3569 106.405 112.1913 112.7409 106.5041 113.7675 105.9783 104.8539 107.6141 100.4445 113.413 115.0963 110.85 109.1222 109.6263 108.511 112.2745 109.9127 107.5207 108.9798 108.4771 110.0792 105.4621 114.3339 109.2258 108.8867 111.4617 109.5143 110.6606 109.3709 110.3002 105.3442 110.3798 104.29 105.8705 105.5307 112.9067 117.49 112.397 111.4414 107.1696 111.5616 106.6424 107.2729 103.8554 111.8391 111.7219 111.4276 111.4922 106.6168 111.4272 109.6924 110.2608 109.6563 109.9478 105.6958 107.0346 112.817 108.3205 111.4853 110.6005 106.5737 113.0848 109.7541 108.9062 109.7438 109.5353 105.536 114.8751 110.2979 109.3899 108.1264 108.9739 104.6747 110.1799 112.299 112.223 106.6545 106.6685 108.5099 111.9147 111.672 111.3359 108.213 107.4498 105.9694 111.4704 110.9886 110.8831 109.687 109.0134 104.5613 111.2931 110.4084 110.9018 109.895 109.0206 105.1367 117.3936 122.3791 120.2197 122.2118 122.2209 115.5669 113.1813 110.6589 111.0741 107.5287 107.7746 106.3103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 53 53 53 54 54 54 7 7 7 15 15 15 26 26 26 6 6 6 15 15 15 26 26 26 6 6 6 7 7 7 26 26 26 5 5 5 14 14 14 27 27 27 5 5 5 8 8 8 27 27 27 5 5 5 10 10 10 28 28 28 5 5 5 9 9 9 28 28 28 6 6 6 12 12 12 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 11 11 11 12 12 12 7 7 7 18 18 18 20 20 20 7 7 7 13 13 13 20 20 20 7 7 7 13 13 13 18 18 18 1 1 1 7 7 7 29 29 29 2 2 2 8 8 8 23 23 23 2 2 8 8 16 16 9 9 9 21 21 21 32 32 32 9 9 9 17 17 17 32 32 32 6 6 6 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 9 9 9 41 41 41 42 42 42 13 13 49 49 50 50 18 18 51 51 52 52 3 3 3 12 12 12 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 10 10 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 7 11 29 8 16 23 8 14 27 8 14 27 8 14 27 9 10 28 9 10 28 9 10 28 17 35 36 17 35 36 17 35 36 11 12 19 11 12 19 11 12 19 16 33 34 16 33 34 16 33 34 13 18 20 13 18 20 13 18 20 1 11 29 1 11 29 1 11 29 10 30 31 10 30 31 10 30 31 2 16 23 2 16 23 2 16 23 43 44 45 43 44 45 43 44 45 17 21 32 17 21 32 17 21 32 22 41 42 22 41 42 22 41 42 46 47 48 46 47 48 46 47 48 8 30 31 8 30 31 8 30 31 14 37 38 14 37 38 14 37 38 3 25 3 25 3 25 15 39 40 15 39 40 15 39 40 24 49 50 24 49 50 24 49 50 12 37 38 12 37 38 12 37 38 13 39 40 13 39 40 13 39 40 24 51 52 24 51 52 24 51 52 4 22 4 22 4 22 4 21 4 21 4 21 55 56 57 55 56 57 165.533 39.7506 -77.5527 83.4291 -163.655 -39.0704 62.7593 -176.1451 -54.6319 -176.7867 -55.6911 65.8221 -55.9039 65.1917 -173.2952 177.3124 -52.6768 61.7857 57.0939 -172.8954 -58.4328 -63.0482 66.9626 -178.5749 -174.5678 63.814 -52.1878 -55.7867 -177.4049 66.5932 63.9937 -57.6245 -173.6263 -65.3424 173.9253 57.6419 164.6667 43.9345 -72.3489 52.2414 -68.4909 175.2258 -162.9393 76.7815 -42.6437 -38.1928 -158.472 82.1028 74.9207 -45.3585 -164.7837 -54.6858 -174.7332 64.7509 175.834 55.7865 -64.7294 61.1594 -58.888 -179.4039 -75.5139 47.7423 170.0154 53.6891 176.9453 -60.7816 169.0283 -67.7154 54.5577 56.3999 -64.7609 179.5378 167.4218 46.261 -69.4402 -68.1439 170.6953 54.994 79.0568 -33.0621 -162.67 -36.1645 -148.2833 82.1087 -161.5 86.3811 -43.2268 -60.3705 58.364 -179.0737 60.8128 179.5473 -57.8904 -171.4226 -52.6881 69.8742 52.0678 -74.0103 168.9104 171.256 45.178 -71.9013 -70.2476 163.6743 46.5951 131.1285 8.6402 -105.9751 11.2595 -111.2287 134.156 -106.3337 131.1781 16.5628 -177.1182 -55.6259 62.6069 -56.4584 65.0339 -176.7333 62.6372 -175.8705 -57.6377 72.7481 -166.0076 -50.5953 -49.6394 71.605 -172.9827 -172.0973 -50.8529 64.5594 -105.7996 131.2106 13.4814 10.5447 -112.4452 129.8257 137.415 14.4251 -103.304 36.7773 -142.2385 -84.0979 96.8864 152.7031 -26.3126 -53.0539 -175.9587 68.9654 72.9592 -49.9457 -165.0216 -170.211 66.8842 -48.1918 -60.6277 176.7828 61.0241 172.8353 50.2458 -65.5129 56.3888 -66.2007 178.0406 16.7955 140.6076 -101.0041 137.3527 -98.8353 19.553 -103.6553 20.1567 138.5451 54.5222 177.4327 -67.1439 176.1614 -60.9281 54.4953 -68.0379 54.8727 170.2961 -54.7516 -177.0751 66.8002 68.8989 -53.4246 -169.5494 -177.8709 59.8057 -56.3191 -163.876 15.9003 -40.5425 139.2338 73.3941 -106.8296 -140.2546 39.9692 -17.635 162.5887 97.1042 -82.672 140.9097 -98.3192 19.5171 -40.1251 80.6459 -161.5177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 20407 LenP2D= 64117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.11D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00251 0.00317 0.00343 0.00371 0.00454 0.00543 0.00659 0.00756 0.00815 0.00851 0.00964 0.01085 0.01334 0.01451 0.01595 0.01742 0.01979 0.02155 0.02362 0.02789 0.02840 0.03008 0.03438 0.03646 0.03700 0.03969 0.04022 0.04110 0.04187 0.04264 0.04380 0.04424 0.04565 0.04663 0.04761 0.04798 0.04835 0.04904 0.04943 0.05084 0.05172 0.05243 0.05314 0.05373 0.05407 0.05521 0.05565 0.05591 0.05617 0.05638 0.05755 0.05880 0.06034 0.06368 0.06579 0.06873 0.06925 0.07027 0.07118 0.07256 0.07290 0.07364 0.07697 0.07754 0.08149 0.08250 0.08366 0.08422 0.08554 0.08973 0.09046 0.09290 0.09575 0.09688 0.09940 0.10251 0.11017 0.11852 0.12288 0.12968 0.13651 0.15023 0.15422 0.15756 0.15880 0.15971 0.15991 0.15997 0.16000 0.16029 0.16045 0.16060 0.16275 0.16493 0.16628 0.17293 0.18005 0.19013 0.19815 0.20003 0.20472 0.21513 0.22958 0.23535 0.24510 0.24654 0.25076 0.25106 0.26083 0.26448 0.26530 0.26890 0.27274 0.27397 0.27815 0.28150 0.28197 0.28362 0.28447 0.28796 0.28939 0.29011 0.29536 0.29775 0.30626 0.30792 0.31139 0.31249 0.31401 0.31728 0.31975 0.32580 0.32599 0.32629 0.32641 0.32683 0.32707 0.32752 0.32781 0.32784 0.32871 0.32903 0.32936 0.32954 0.33041 0.33247 0.33319 0.33452 0.33523 0.33539 0.33607 0.33871 0.34186 0.34279 0.34384 0.34432 0.34589 0.37734 0.39909 0.39960 0.49043 0.52085 0.87398 0.98561 RFO step: Lambda=-2.49002410D-06. 1 2 3 0.00159309 0.00000272 0.00000000 0.00000255 0.00000135 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 2.80963 1.87289 2.78442 1.89103 2.39737 2.37927 2.91811 2.95610 2.92601 2.09645 2.94487 2.92447 2.10155 2.99035 2.94470 2.11060 2.91484 3.02711 2.93203 2.98554 2.97859 2.93803 2.93715 2.09980 2.09181 2.09945 2.95027 2.91799 2.92622 2.92747 2.09966 2.96399 2.08472 2.09142 2.90852 2.09199 2.09928 2.08558 2.08387 2.09426 2.09408 2.92517 2.09578 2.08926 2.07975 2.08747 2.09160 2.09442 2.08815 2.07734 2.89526 2.08976 2.09792 2.89158 2.08694 2.09748 2.86314 2.08054 2.09395 2.08142 1.87986 1.84680 1.88967 1.91614 1.92569 1.91550 1.91665 1.90023 1.98685 2.09288 1.85760 1.81607 1.83772 1.85398 2.00397 1.98133 1.82153 2.00405 1.83023 1.79027 1.88793 1.71936 1.96126 1.99249 1.95204 1.93859 1.91386 1.88714 1.98923 1.90117 1.87091 1.90011 1.92013 1.93180 1.87409 1.97703 1.88655 1.87016 1.96903 1.88878 1.94945 1.88531 1.90198 1.86530 1.90322 1.87207 1.86097 1.80339 1.97403 2.04527 1.97062 1.95248 1.84929 1.97744 1.85025 1.85153 1.81185 1.95915 1.93788 1.94481 1.93928 1.87220 1.95784 1.91494 1.89726 1.91363 1.92104 1.85632 1.86145 1.95438 1.87559 1.94174 1.95074 1.87985 1.97505 1.90533 1.90317 1.92279 1.89878 1.85475 1.98986 1.91727 1.90887 1.87170 1.91549 1.85568 1.92371 1.95735 1.93758 1.88932 1.86798 1.88486 1.91169 1.95525 1.93987 1.87442 1.90540 1.87535 1.93189 1.95582 1.94433 1.89283 1.88451 1.85103 1.92625 1.95624 1.92516 1.89952 1.89141 1.86309 2.04980 2.10151 2.13114 2.14183 2.14442 1.99689 1.96935 1.89541 1.91338 1.86883 1.92603 1.88844 2.99141 0.79319 -1.24265 1.71468 -2.62662 -0.42219 1.02318 -3.09424 -0.99317 3.11407 -1.00335 1.09772 -1.07476 1.09101 -3.09111 3.03530 -0.89358 1.04182 0.94402 -2.98487 -1.04947 -1.14430 1.20999 -3.13779 -3.03068 1.12110 -0.90222 -0.95562 -3.08703 1.17284 1.14271 -0.98869 -3.01201 -1.05837 -3.13520 1.10509 2.91627 0.83945 -1.20345 0.96963 -1.10719 3.13309 -2.86819 1.31240 -0.78309 -0.62268 -2.72528 1.46241 1.31212 -0.79047 -2.88597 -0.89107 -2.96180 1.20610 3.04816 0.97743 -1.13785 1.09733 -0.97340 -3.08868 -1.32475 0.84759 2.91707 1.02951 -3.08134 -1.01186 3.00396 -1.10689 0.96259 0.94897 -1.13598 3.09859 2.84337 0.75842 -1.29019 -1.22002 2.97821 0.92960 1.25276 -0.73435 -2.96312 -0.74350 -2.73061 1.32381 -2.97021 1.32587 -0.90290 -1.02767 1.07860 -3.09434 1.09973 -3.07718 -0.96693 -2.93492 -0.82865 1.28160 0.85664 -1.39868 2.87445 2.91868 0.66335 -1.34670 -1.31120 2.71666 0.70661 2.47448 0.37339 -1.65708 0.39569 -1.70540 2.54732 -1.63905 2.54305 0.51258 3.11141 -1.09377 1.00448 -1.05064 1.02737 3.12561 1.00336 3.08137 -1.10358 1.28827 -2.90795 -0.88752 -0.87772 1.20925 -3.05350 -2.95665 -0.86968 1.15075 -1.63345 2.52182 0.46083 0.37607 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0.00197 0.00214 0.00255 0.00238 -0.00338 -0.00334 -0.00334 -0.00315 -0.00311 -0.00311 -0.00373 -0.00369 -0.00369 0.00090 0.00108 0.00081 0.00059 0.00076 0.00050 0.00096 0.00113 0.00087 -0.00047 -0.00041 -0.00053 -0.00029 -0.00023 -0.00035 0.00005 0.00011 -0.00002 -0.00184 -0.00226 -0.00214 -0.00106 -0.00148 -0.00136 -0.00155 -0.00197 -0.00185 0.00140 0.00110 0.00076 0.00046 0.00101 0.00071 -0.00085 -0.00075 -0.00101 -0.00098 -0.00089 -0.00114 -0.00085 -0.00075 -0.00101 0.00064 0.00041 0.00031 0.00109 0.00087 0.00077 0.00076 0.00054 0.00044 0.00098 0.00138 0.00135 0.00111 0.00152 0.00149 0.00104 0.00144 0.00141 -0.00040 -0.00046 -0.00036 -0.00028 -0.00034 -0.00024 -0.00036 -0.00042 -0.00032 0.00154 0.00140 0.00161 0.00138 0.00124 0.00145 0.00145 0.00132 0.00153 0.00771 -0.00230 0.00760 -0.00241 0.00783 -0.00218 -0.00862 0.00141 -0.00857 0.00145 -0.00910 0.00093 0.00210 0.00199 0.00174 0.00240 0.00230 0.00204 2.80968 1.87291 2.78447 1.89102 2.39748 2.37953 2.91801 2.95603 2.92604 2.09652 2.94507 2.92459 2.10155 2.98991 2.94446 2.11062 2.91494 3.02699 2.93209 2.98536 2.97855 2.93813 2.93727 2.09988 2.09180 2.09942 2.95038 2.91789 2.92631 2.92775 2.09968 2.96393 2.08469 2.09149 2.90868 2.09199 2.09926 2.08558 2.08391 2.09425 2.09404 2.92486 2.09579 2.08926 2.07969 2.08748 2.09164 2.09445 2.08812 2.07737 2.89499 2.08974 2.09789 2.89146 2.08692 2.09764 2.86322 2.08053 2.09401 2.08136 1.87973 1.84645 1.88977 1.91631 1.92546 1.91566 1.91667 1.90001 1.98698 2.09285 1.85773 1.81599 1.83753 1.85399 2.00372 1.98171 1.82172 2.00381 1.83033 1.79014 1.88797 1.71957 1.96125 1.99296 1.95178 1.93821 1.91359 1.88723 1.98883 1.90124 1.87131 1.90024 1.91997 1.93216 1.87434 1.97668 1.88642 1.87021 1.96910 1.88893 1.94948 1.88506 1.90193 1.86534 1.90395 1.87185 1.86094 1.80351 1.97362 2.04517 1.97028 1.95277 1.84925 1.97718 1.85062 1.85157 1.81179 1.95935 1.93786 1.94470 1.93927 1.87220 1.95798 1.91493 1.89721 1.91368 1.92094 1.85628 1.86160 1.95455 1.87528 1.94192 1.95055 1.87983 1.97479 1.90542 1.90332 1.92281 1.89871 1.85485 1.99004 1.91705 1.90888 1.87170 1.91542 1.85578 1.92374 1.95737 1.93753 1.88947 1.86803 1.88466 1.91177 1.95531 1.93972 1.87449 1.90551 1.87519 1.93189 1.95556 1.94438 1.89315 1.88423 1.85121 1.92697 1.95598 1.92542 1.89938 1.89097 1.86292 2.04977 2.10158 2.13111 2.14197 2.14424 1.99697 1.96950 1.89506 1.91331 1.86886 1.92627 1.88844 2.98972 0.79181 -1.24444 1.71490 -2.62603 -0.42188 1.02247 -3.09498 -0.99380 3.11371 -1.00374 1.09744 -1.07541 1.09032 -3.09169 3.03574 -0.89340 1.04214 0.94409 -2.98504 -1.04951 -1.14408 1.20997 -3.13768 -3.03030 1.12132 -0.90191 -0.95492 -3.08649 1.17346 1.14341 -0.98816 -3.01140 -1.05791 -3.13537 1.10524 2.91676 0.83929 -1.20328 0.97021 -1.10725 3.13336 -2.86870 1.31196 -0.78367 -0.62312 -2.72565 1.46192 1.31144 -0.79109 -2.88671 -0.89234 -2.96306 1.20487 3.04686 0.97614 -1.13911 1.09623 -0.97449 -3.08974 -1.32470 0.84774 2.91698 1.02931 -3.08144 -1.01219 3.00369 -1.10706 0.96219 0.94910 -1.13569 3.09874 2.84401 0.75922 -1.28954 -1.21973 2.97867 0.92991 1.25361 -0.73360 -2.96207 -0.74298 -2.73019 1.32452 -2.96941 1.32657 -0.90190 -1.02740 1.07909 -3.09413 1.09985 -3.07685 -0.96687 -2.93469 -0.82820 1.28178 0.85837 -1.39654 2.87642 2.92041 0.66549 -1.34473 -1.30906 2.71921 0.70899 2.47110 0.37006 -1.66042 0.39254 -1.70850 2.54421 -1.64279 2.53936 0.50888 3.11231 -1.09269 1.00529 -1.05006 1.02812 3.12611 1.00431 3.08249 -1.10271 1.28780 -2.90836 -0.88805 -0.87801 1.20902 -3.05385 -2.95660 -0.86958 1.15073 -1.63530 2.51957 0.45869 0.37501 -1.75331 2.46900 2.55791 0.42959 -1.63129 0.46395 -2.63679 -1.62838 1.55407 2.55970 -0.54104 -0.92445 -3.07239 1.19109 1.31785 -0.83010 -2.84980 -2.94169 1.19356 -0.82614 -1.12067 3.04689 0.97607 2.91123 0.79560 -1.27522 0.88814 -1.22749 2.98488 0.14039 2.27667 -1.90436 2.25278 -1.89412 0.20804 -1.94369 0.19259 2.29475 0.97176 3.11005 -1.14638 3.10404 -1.04086 0.98590 -1.14303 0.99526 3.02201 -1.06807 3.09470 1.02154 1.05819 -1.06223 -3.13539 3.06700 0.94658 -1.12658 -2.71484 0.42693 -0.56271 2.57905 1.43601 -1.70541 -2.53149 0.60993 -0.37786 2.76356 1.64142 -1.50034 2.45615 -1.75811 0.30160 -0.72748 1.34144 -2.88203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000372 0.000051 0.009306 0.001593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.364744e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 25 25 25 10 53 12 54 23 24 6 7 15 26 8 14 27 9 10 28 11 12 19 13 18 20 11 29 30 31 16 23 17 21 32 16 33 34 17 35 36 37 38 39 40 22 41 42 43 44 45 46 47 48 24 49 50 24 51 52 25 55 56 57 1.4868 0.9911 1.4735 1.0007 1.2686 1.2591 1.5442 1.5643 1.5484 1.1094 1.5584 1.5476 1.1121 1.5824 1.5583 1.1169 1.5425 1.6019 1.5516 1.5799 1.5762 1.5547 1.5543 1.1112 1.1069 1.111 1.5612 1.5441 1.5485 1.5492 1.1111 1.5685 1.1032 1.1067 1.5391 1.107 1.1109 1.1036 1.1027 1.1082 1.1081 1.5479 1.109 1.1056 1.1006 1.1046 1.1068 1.1083 1.105 1.0993 1.5321 1.1059 1.1102 1.5302 1.1044 1.1099 1.5151 1.101 1.1081 1.1014 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-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 = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 10 12 6 6 6 7 7 15 5 5 5 8 8 14 5 5 5 9 9 10 6 6 6 11 11 12 7 7 7 13 13 18 1 1 1 7 7 11 8 8 8 10 10 30 2 2 2 8 8 16 9 9 9 17 17 21 6 6 6 16 16 33 5 5 5 17 17 35 12 12 12 14 14 37 13 13 13 15 15 39 9 9 9 22 22 41 8 8 8 43 43 44 9 9 9 46 46 47 13 13 13 24 24 49 18 18 18 24 24 51 3 3 12 4 4 21 23 23 23 55 55 56 1 2 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 53 54 7 15 26 15 26 26 8 14 27 14 27 27 9 10 28 10 28 28 11 12 19 12 19 19 13 18 20 18 20 20 7 11 29 11 29 29 10 30 31 30 31 31 8 16 23 16 23 23 17 21 32 21 32 32 16 33 34 33 34 34 17 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 22 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 24 49 50 49 50 50 24 51 52 51 52 52 12 25 25 21 22 22 55 56 57 56 57 57 107.708 105.8141 108.2704 109.7866 110.3339 109.7503 109.8157 108.8749 113.8382 119.9133 106.4324 104.0531 105.2937 106.2252 114.8192 113.5217 104.3658 114.8237 104.8647 102.5746 108.1707 98.5122 112.3721 114.1612 111.8436 111.0731 109.6561 108.125 113.9747 108.9288 107.1952 108.8685 110.0151 110.6837 107.3776 113.2756 108.0915 107.1525 112.8169 108.2191 111.695 108.0201 108.9755 106.8741 109.0465 107.2618 106.6259 103.3265 113.1035 117.1856 112.9084 111.8687 105.9564 113.2992 106.0114 106.0849 103.8116 112.2508 111.0322 111.4296 111.1123 107.2691 112.1759 109.7179 108.7047 109.6428 110.0677 106.3594 106.6532 111.9777 107.4631 111.2535 111.7689 107.7074 113.162 109.1673 109.0438 110.1679 108.7919 106.2693 114.0103 109.8514 109.37 107.2407 109.7497 106.3226 110.2205 112.148 111.0152 108.2503 107.0272 107.9943 109.5316 112.0276 111.1465 107.3966 109.1715 107.4496 110.689 112.0602 111.4019 108.4514 107.9744 106.056 110.366 112.0843 110.3034 108.8348 108.37 106.7473 117.4449 120.4078 122.105 122.7176 122.8665 114.4132 112.8357 108.5987 109.6288 107.0762 110.3535 108.1998 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 53 53 53 54 54 54 7 7 7 15 15 15 26 26 26 6 6 6 15 15 15 26 26 26 6 6 6 7 7 7 26 26 26 5 5 5 14 14 14 27 27 27 5 5 5 8 8 8 27 27 27 5 5 5 10 10 10 28 28 28 5 5 5 9 9 9 28 28 28 6 6 6 12 12 12 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 11 11 11 12 12 12 7 7 7 18 18 18 20 20 20 7 7 7 13 13 13 20 20 20 7 7 7 13 13 13 18 18 18 1 1 1 7 7 7 29 29 29 2 2 2 8 8 8 23 23 23 2 2 8 8 16 16 9 9 9 21 21 21 32 32 32 9 9 9 17 17 17 32 32 32 6 6 6 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 9 9 9 41 41 41 42 42 42 13 13 49 49 50 50 18 18 51 51 52 52 3 3 3 12 12 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 10 10 10 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 7 11 29 8 16 23 8 14 27 8 14 27 8 14 27 9 10 28 9 10 28 9 10 28 17 35 36 17 35 36 17 35 36 11 12 19 11 12 19 11 12 19 16 33 34 16 33 34 16 33 34 13 18 20 13 18 20 13 18 20 1 11 29 1 11 29 1 11 29 10 30 31 10 30 31 10 30 31 2 16 23 2 16 23 2 16 23 43 44 45 43 44 45 43 44 45 17 21 32 17 21 32 17 21 32 22 41 42 22 41 42 22 41 42 46 47 48 46 47 48 46 47 48 8 30 31 8 30 31 8 30 31 14 37 38 14 37 38 14 37 38 3 25 3 25 3 25 15 39 40 15 39 40 15 39 40 24 49 50 24 49 50 24 49 50 12 37 38 12 37 38 12 37 38 13 39 40 13 39 40 13 39 40 24 51 52 24 51 52 24 51 52 4 22 4 22 4 22 4 21 4 21 4 21 55 56 57 55 56 171.3949 45.4465 -71.1986 98.244 -150.4944 -24.1895 58.6239 -177.2871 -56.9047 178.4231 -57.4879 62.8945 -61.579 62.51 -177.1076 173.9101 -51.1986 59.6919 54.0882 -171.0206 -60.13 -65.5638 69.3274 -179.782 -173.6451 64.2342 -51.6934 -54.7529 -176.8735 67.1989 65.4726 -56.648 -172.5756 -60.6401 -179.6336 63.3169 167.0902 48.0967 -68.9528 55.556 -63.4375 179.513 -164.3351 75.1949 -44.8679 -35.6771 -156.1471 83.7901 75.1792 -45.2908 -165.3536 -51.0546 -169.6989 69.1045 174.6469 56.0026 -65.194 62.8724 -55.7719 -176.9685 -75.9024 48.5632 167.1356 58.9867 -176.5477 -57.9753 172.1143 -63.4201 55.1523 54.3721 -65.0871 177.5363 162.9133 43.4542 -73.9225 -69.9018 170.6391 53.2624 71.7776 -42.0752 -169.7741 -42.5994 -156.4523 75.8489 -170.1807 75.9665 -51.7323 -58.8813 61.7992 -177.2924 63.0099 -176.3096 -55.4012 -168.1587 -47.4782 73.4302 49.0818 -80.1387 164.6938 167.2278 38.0073 -77.1602 -75.1262 155.6533 40.4857 141.7772 21.3939 -94.9435 22.6713 -97.712 145.9505 -93.9108 145.7059 29.3684 178.2707 -62.6682 57.5523 -60.1973 58.8638 179.0843 57.4881 176.5492 -63.2303 73.8124 -166.6134 -50.851 -50.2895 69.2847 -174.9529 -169.4034 -49.8292 65.9331 -93.59 144.4899 26.4037 21.5473 -100.3728 141.541 146.6465 24.7264 -93.3598 26.5022 -151.1398 -93.3429 89.0151 146.6022 -31.0398 -52.9185 -175.992 68.3021 75.5634 -47.5101 -163.216 -168.4975 68.4289 -47.2769 -64.246 174.5502 55.9068 166.7385 45.5347 -73.1087 50.8429 -70.3609 170.9957 7.9876 130.3642 -109.1891 129.0108 -108.6126 11.8341 -111.4249 10.9517 131.3985 55.7008 178.2193 -65.6619 177.8641 -59.6174 56.5015 -65.4702 57.0483 173.1672 -61.284 177.2326 58.4373 60.5509 -60.9325 -179.7278 175.6431 54.1597 -64.6356 -155.9906 24.5928 -32.6764 147.907 81.8285 -97.5881 -144.5497 34.8659 -21.1583 158.2573 94.568 -86.0164 140.6069 -100.8463 17.1809 -41.8195 76.7272 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 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0.30076 -0.43646 -0.28844 -0.11796 -0.42976 -0.52224 -0.06875 0.51206 0.69531 0.07491 0.03849 0.02275 -0.34662 0.20179 0.18508 0.04827 0.18563 0.05929 0.07467 0.06458 0.03574 -0.08775 -0.10894 -0.22082 -0.03363 0.02611 -0.03680 0.03706 -0.01447 -0.02639 0.04352 -0.06165 0.01593 -0.07817 -0.00423 -0.00542 0.03307 0.00020 0.02581 -0.02688 -0.00502 0.00037 -0.00542 0.00352 -0.01181 0.01587 -0.01194 0.00052 -0.01512 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 56 H 1S 2S 57 H 1S 2S 1 -3.4140 0.1267 -3.8585 5.1536 -170.2548 -147.6150 -162.3974 7.0463 -3.2883 3.6394 -10.1658 12.4741 -2.3083 7.0463 -3.2883 3.6394 -162.3089 18.3149 -22.5221 14.9244 -9.5077 -149.3885 -21.9405 9.8566 -6.2720 18.4071 -9908.0020 -1730.8029 -1337.2238 282.7630 -199.8764 -63.2715 -52.0199 52.9690 14.5843 -1852.6452 -2046.1538 -533.3253 -14.0072 85.2814 -6.3745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:25,20,19,17,15,22,14,18,16,21,11,23,13,24,5,6,10,7,9,8,12,3,4,1,2/CRV:12.3,14.3,22.1,23.1/rA:57OOO1O1CCCCCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s7;s8s10;s2s8;s9;s6;s5;s12s14;s13s15;s9;s8;s9;s13;s18;s3s12;s4s21s22;s23;s5;s6;s7;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s1;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4703518 0.1233854 0.1191882 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 300 300 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 20279 LenP2D= 63536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.95D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 297 298 299 299 300 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1118.21991305401 -1118.44111092380 -0.221197869792 -1118.72731373432 -0.286202810515 -1117.85205215480 0.875261579516 -1118.73929025169 -0.887238096888 -1118.83386246362 -0.094572211927 -1118.83435308040 -0.000490616787 -1118.83450684597 -0.000153765563 -1118.83452043912 -0.000013593154 -1118.83444142252 0.000079016602 -1118.83445398589 -0.000012563372 -1118.83445259724 0.000001388652 -1118.83445443204 -0.000001834804 -1118.83445449344 -0.000000061392 -1118.83445449572 -0.000000002286 -1118.83445449575 -0.000000000031 -1118.83445449588 -0.000000000131 -1118.83445450 17 1.114311656629e+03 -7.642087306518e+03 2.892174473061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 402653184 MDV= 402450515 LenX= 402450515 LenY= 402351478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34318461e+00 4.98382961e-02 -1.51806357e+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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002849104 0.007703308 -0.020459793 0.008259798 -0.004810050 0.028924844 -0.011986248 0.058674570 0.046577905 0.048890317 -0.015791023 0.057372806 -0.002937569 -0.003384251 0.004168682 -0.001826430 0.002037824 -0.000550463 0.000656320 -0.002779731 0.003795986 -0.000422986 -0.003068823 0.004296834 0.002387477 0.003539802 -0.000160275 0.004756572 0.003519515 0.015445638 -0.002194978 -0.001730899 0.009186492 -0.005218024 -0.003222276 -0.000111148 0.004654114 -0.001979919 -0.002794261 0.004883761 -0.005687402 -0.001791187 -0.001565172 -0.002280266 -0.003614692 -0.005049792 -0.008218362 -0.002142416 0.003721009 -0.003949675 -0.008810764 -0.003590831 0.009625514 -0.000217959 0.012615309 -0.002824531 -0.013625151 -0.005422328 0.009436118 -0.005929155 -0.006685176 -0.008763301 -0.004012387 0.006662064 0.011600775 -0.001577384 0.015319543 -0.049500825 -0.039608030 -0.032894745 0.013045062 -0.041111085 -0.013126432 0.003629117 -0.013889935 0.000890974 -0.004249221 0.004665216 -0.002693463 0.003566560 -0.006366041 -0.003301851 0.002766859 -0.005202305 -0.003035656 -0.006852304 0.003174756 0.001647227 -0.001544185 -0.002670329 0.000377982 0.005045578 -0.001158741 -0.004772295 -0.000322391 0.004285676 0.000401895 -0.001874093 0.000092050 0.000258306 0.001518116 -0.003485647 -0.000200383 -0.000073714 -0.000462564 -0.000941974 0.001072904 0.002790677 -0.002369294 -0.000449019 -0.002182456 0.000258899 0.005270477 -0.001961225 0.001757883 -0.000456983 0.000455321 -0.001264147 -0.000419023 0.000543314 0.001820793 -0.002402135 0.000726730 -0.000318118 -0.001271707 0.000106207 -0.004827768 -0.000148320 0.001184311 -0.005140480 -0.004935753 -0.002815031 -0.005686664 0.006057379 0.001713808 0.010332540 -0.002416659 -0.002523780 -0.001409148 -0.003421106 -0.005371776 0.002355991 -0.002769935 0.000488175 0.001811155 0.002017459 0.001035792 0.001238493 0.001536456 0.000917560 -0.000046767 -0.004121730 0.000466076 -0.001149275 -0.002128311 -0.001545339 -0.008612278 0.008077648 0.003086251 -0.002257542 0.002994262 -0.002964906 0.002072253 -0.002978200 -0.000918573 -0.000144437 -0.004391217 0.002223838 0.000212471 0.002482038 0.002309852 0.058674570 0.011701454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1118.85588498834 -1118.85597383782 -0.000088849480 -1118.85597576235 -0.000001924531 -1118.85651007757 -0.000534315218 -1118.85651801532 -0.000007937753 -1118.85651199467 0.000006020658 -1118.85652021230 -0.000008217631 -1118.85652042480 -0.000000212500 -1118.85652042549 -0.000000000693 -1118.85652042598 -0.000000000487 -1118.85652042599 -0.000000000011 -1118.85652042598 0.000000000005 -1118.85652043 12 1.113184649948e+03 -7.573013884014e+03 2.858305963972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 402653184 MDV= 402450515 LenX= 402450515 LenY= 402351478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778078 -18.762243 -18.755780 -18.747647 -10.006378 -9.982077 -9.968787 -9.955784 -9.922733 -9.914972 -9.914859 -9.906880 -9.903773 -9.903472 -9.901359 -9.900548 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0.139628 0.141078 0.145389 0.147952 0.154063 0.159154 0.159410 0.161795 0.165238 0.170602 0.171575 0.176870 0.182420 0.183366 0.186218 0.194511 0.196334 0.202621 0.204403 0.206624 0.207535 0.215668 0.216900 0.220070 0.222742 0.229310 0.230448 0.231920 0.240405 0.244688 0.246528 0.253581 0.256648 0.260639 0.265137 0.271150 0.276862 0.281153 0.286919 0.298674 0.305374 0.315056 0.321335 0.324814 0.332552 0.336893 0.344222 0.353920 0.357929 0.362009 0.362889 0.373003 0.374314 0.374880 0.383127 0.388089 0.395683 0.400003 0.402904 0.414337 0.416280 0.424838 0.428223 0.438293 0.440092 0.446291 0.452037 0.454433 0.459040 0.468552 0.475515 0.485720 0.493113 0.496275 0.501024 0.507384 0.510265 0.521596 0.530619 0.535064 0.538914 0.552226 0.555104 0.564825 0.574688 0.577260 0.580768 0.602025 0.609781 0.617849 0.629832 0.639131 0.662846 0.663890 0.676693 0.689865 0.727499 0.742246 0.748967 0.766479 0.774186 0.792913 0.805506 0.826478 0.835416 0.839978 0.846346 0.855845 0.861070 0.870179 0.878807 0.881656 0.902159 0.913280 0.923802 0.934370 0.939529 0.940366 0.956489 0.959613 0.970197 0.975075 0.985510 0.992049 1.011329 1.024652 1.033317 1.042041 1.054684 1.056820 1.076873 1.084090 1.089269 1.097852 1.107907 1.115044 1.122933 1.133065 1.145709 1.152830 1.168264 1.171359 1.184250 1.185592 1.193545 1.210522 1.219459 1.238273 1.252151 1.255992 1.256549 1.264066 1.273026 1.299869 1.317417 1.329820 1.352795 1.374480 1.378778 1.399973 1.425638 1.436604 1.477208 1.543497 1.580645 1.593418 1.666650 1.679513 1.706399 1.806834 1.820514 22.397397 22.450818 22.509034 22.561355 22.594009 22.600384 22.609687 22.611718 22.629288 22.633657 22.647844 22.663776 22.681587 22.691088 22.700309 22.709085 22.724789 22.733688 22.749502 22.767217 22.772919 41.527055 41.534491 41.550706 41.582376 29.116991 29.117880 29.117210 29.116983 15.955266 15.956955 15.958730 15.959568 15.958019 15.959961 15.954143 15.957039 15.957751 15.956529 15.955345 15.955407 15.956852 15.954771 15.956921 15.955873 15.957003 15.956941 15.956728 15.955313 15.955262 2.520336 2.642550 2.506999 2.599533 1.362368 1.346525 1.426739 1.408154 1.498442 1.409064 1.479262 1.452256 1.490658 1.487892 1.467528 1.460804 1.360092 1.449179 1.474549 1.429127 1.420197 1.263836 1.582407 1.447833 1.367746 1.205589 1.424558 1.127763 1.084111 1.126104 1.187464 1.192968 1.137265 1.408022 1.316726 1.353026 1.221705 1.264813 1.363385 1.395316 1.238066 1.190123 1.281596 1.343124 1.341725 1.224009 1.377443 1.341112 1.517740 1.367471 1.315158 1.391466 1.444636 1.493368 1.362381 1.436385 1.405601 1.437875 1.430757 1.642411 1.708951 1.562062 1.547432 1.369552 1.534151 1.631433 2.280901 2.199298 2.168502 2.285270 2.064503 2.000314 1.370134 1.382216 1.314612 1.193518 1.248233 1.144012 1.108300 1.631176 1.115059 1.143360 1.319768 1.140769 1.245766 1.254806 1.124887 1.272634 1.291265 1.247258 1.290078 1.196477 1.440216 1.174570 1.408660 1.241518 1.335426 1.293218 1.345262 1.261779 1.453098 1.369936 1.417310 1.416023 1.323183 1.421527 1.392764 1.503726 1.329150 1.378071 1.413646 1.420324 1.378014 1.346016 1.615151 1.569215 1.588322 1.535825 1.328271 1.644488 1.492031 1.521520 1.613682 1.528984 1.471658 1.584707 1.597439 1.641351 1.648716 1.604583 1.584438 1.571493 1.711681 1.661958 1.550132 1.694403 1.555437 1.985888 1.646289 1.874863 1.814671 1.891108 2.116406 2.236444 1.980289 2.095152 2.029260 2.034280 1.944747 1.957617 2.212017 2.387555 2.322239 2.438760 2.326021 2.491378 2.181138 2.083378 2.252086 2.283515 2.232699 2.132163 2.099455 2.120686 2.151888 2.237345 2.176119 2.192308 2.093156 2.219719 2.019599 2.832988 2.007052 2.030452 2.188557 2.033575 2.227457 2.133350 2.058496 1.975562 2.180230 2.085362 2.363288 1.862567 2.237307 2.096451 2.158389 2.183808 2.260059 2.336227 2.159401 2.214837 2.432339 2.232510 2.485503 2.353429 2.425763 2.646057 2.621692 2.685458 2.825617 2.747891 2.709036 2.677378 2.687344 2.873381 2.613523 2.900909 2.790268 2.855180 2.836840 2.948480 2.894330 2.860632 2.875510 2.774204 2.923570 2.948135 2.882055 2.915208 2.850927 2.878168 2.982362 2.881121 2.794177 2.979059 2.878937 2.792926 2.750071 2.820964 2.830748 2.792781 2.753088 2.842199 2.806097 2.882417 2.778855 2.753426 3.003125 2.804510 2.803873 2.855364 2.815141 2.730356 2.827355 2.819434 2.837932 2.787998 2.923307 2.878310 2.936711 2.860590 2.881811 3.097417 3.233415 3.107978 3.178409 3.367875 3.539868 3.686130 5.004554 4.833377 5.073784 4.826132 57.421430 57.416523 57.415587 57.411879 57.410343 57.409318 57.396038 57.393475 57.403398 57.400893 57.403775 57.387205 57.398494 57.401320 57.385068 57.381695 57.391566 57.391986 57.399544 57.399251 57.395342 105.843735 105.847213 105.844311 105.843837 1.113184649948D+03 PT14871.200S Mon Dec 4 06:28:56 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|56 H 1S|2S|57 H 1S|2S 1.13227 0.85950 0.93776 0.91578 1.20396 1.14600 1.12036 0.40877 0.36126 0.37474 1.13229 0.85945 0.93936 0.92040 1.33090 1.13964 0.99209 0.52448 0.35939 0.26252 1.13244 0.85921 0.97143 0.85232 1.23745 1.06670 1.10193 0.41228 0.25730 0.30480 1.13245 0.85921 0.97500 0.83198 1.05064 1.32342 1.03239 0.28726 0.41413 0.25982 1.17428 0.81389 0.71722 0.60126 0.86993 0.86654 0.89637 0.04305 0.02621 0.09799 1.17432 0.81386 0.71538 0.63145 0.87550 0.84609 0.89935 0.04989 0.02600 0.09299 1.17433 0.81387 0.71669 0.63915 0.86810 0.86299 0.88408 0.02955 0.07331 0.18264 1.17435 0.81379 0.72024 0.53707 0.84186 0.87511 0.86475 -0.06589 -0.05573 -0.11945 1.17435 0.81385 0.71868 0.53123 0.85106 0.85606 0.86681 -0.02813 -0.07439 -0.12677 1.17443 0.81391 0.73482 0.62747 0.90664 0.87533 0.76163 0.03763 0.15559 0.02285 1.17425 0.81403 0.71632 0.68771 0.86718 0.90134 0.91149 0.12338 0.22296 0.26640 1.17444 0.81372 0.73879 0.56113 0.89227 0.90616 0.72875 0.00345 0.05365 -0.02918 1.17432 0.81400 0.71666 0.61770 0.88410 0.86852 0.86591 0.05620 0.01729 0.02603 1.17425 0.81415 0.72052 0.64217 0.85650 0.90911 0.90826 0.08618 0.22925 0.25492 1.17425 0.81413 0.71924 0.66087 0.87802 0.88650 0.91008 0.09147 0.16312 0.22618 1.17425 0.81410 0.71941 0.66617 0.89403 0.85505 0.92884 0.15747 0.09905 0.20318 1.17425 0.81412 0.71756 0.67304 0.87783 0.89185 0.90277 0.11388 0.15214 0.19731 1.17426 0.81413 0.71912 0.66715 0.86285 0.90021 0.90828 0.06773 0.19428 0.18581 1.17416 0.81419 0.71673 0.75804 0.94122 0.91250 0.88710 0.27643 0.25082 0.17520 1.17420 0.81414 0.72323 0.72143 0.92653 0.93684 0.86738 0.22024 0.28491 0.16879 1.17422 0.81407 0.72328 0.65332 0.90778 0.90209 0.89188 0.22925 0.19940 0.13681 1.17423 0.81409 0.72381 0.65383 0.88870 0.88365 0.92304 0.13134 0.13864 0.22646 1.17460 0.81364 0.79724 0.33772 0.86798 0.80330 0.80133 0.09650 0.09954 0.09008 1.17462 0.81381 0.79631 0.33121 0.77532 0.91669 0.77809 0.10018 0.07622 0.08334 1.17415 0.81423 0.72752 0.70937 0.91069 0.94271 0.90662 0.18880 0.25281 0.18204 0.51546 0.22667 0.50992 0.23568 0.51181 0.26132 0.51917 0.28288 0.50857 0.24648 0.51474 0.24447 0.51404 0.29152 0.51760 0.25785 0.51864 0.24749 0.51694 0.26303 0.51684 0.26429 0.52023 0.25231 0.50672 0.24112 0.51515 0.28444 0.51553 0.26547 0.51814 0.26686 0.51408 0.25899 0.50623 0.20290 0.51941 0.26015 0.51782 0.26239 0.51809 0.28220 0.51930 0.26780 0.50439 0.20774 0.50726 0.25026 0.50771 0.24523 0.50746 0.25070 0.50733 0.26089 0.49372 0.15805 0.47705 0.16686 0.50979 0.23581 0.50279 0.24392 0.50568 0.23913 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.460397 -0.460523 -0.195866 -0.166308 -0.106752 -0.124831 -0.244723 0.413886 0.417242 -0.110310 -0.685060 0.156809 -0.040730 -0.595296 -0.523859 -0.511555 -0.514750 -0.493815 -0.906391 -0.837697 -0.632088 -0.557775 0.118065 0.154205 -0.808952 0.257869 0.254405 0.226867 0.197956 0.244949 0.240786 0.194442 0.224548 0.233869 0.220027 0.218865 0.227452 0.252158 0.200416 0.219004 0.214993 0.226930 0.290875 0.220440 0.219789 0.199714 0.212900 0.287870 0.242476 0.247059 0.241834 0.231783 0.348229 0.356093 0.254401 0.253283 0.255187 0.00000 -9.98208 -9.96879 -9.95578 -9.92273 -9.91497 -9.91486 -9.90688 -9.90377 -9.90347 -9.90136 -9.90055 -9.90019 -9.89887 -9.89745 -9.89660 -9.89632 -9.89230 -9.89124 -9.88888 -9.86868 -0.97810 -0.94272 -0.92951 -0.92304 -0.78969 -0.77209 -0.72915 -0.71567 -0.69826 -0.69465 -0.67610 -0.66263 -0.64728 -0.62954 -0.61381 -0.59282 -0.57866 -0.55987 -0.54493 -0.53428 -0.51678 -0.49148 -0.48344 -0.48185 -0.46150 -0.45308 -0.44800 -0.43934 -0.43386 -0.41598 -0.41364 -0.40939 -0.40501 -0.39867 -0.39626 -0.39215 -0.38781 -0.37959 -0.37027 -0.36584 -0.36399 -0.35856 -0.35306 -0.34695 -0.34557 -0.34181 -0.33758 -0.33500 -0.32813 -0.32556 -0.32417 -0.31681 -0.31209 -0.30664 -0.30438 -0.29811 -0.29446 -0.29233 -0.28878 -0.28809 -0.27934 -0.27103 -0.26495 -0.25990 -0.24992 -0.24018 -0.23173 -0.22066 -0.21093 -0.18972 -0.08679 -0.05812 0.03128 0.04682 0.06645 0.06836 0.07168 0.07868 0.08313 0.08706 0.09278 0.09504 0.10069 0.10527 0.10629 0.10983 0.11162 0.11383 0.11861 0.12159 0.12865 0.12975 0.13327 0.13963 0.14108 0.14539 0.14795 0.15406 0.15915 0.15941 0.16180 0.16524 0.17060 0.17158 0.17687 0.18242 0.18337 0.18622 0.19451 0.19633 0.20262 0.20440 0.20662 0.20754 0.21567 0.21690 0.22007 0.22274 0.22931 0.23045 0.23192 0.24041 0.24469 0.24653 0.25358 0.25665 0.26064 0.26514 0.27115 0.27686 0.28115 0.28692 0.29867 0.30537 0.31506 0.32134 0.32481 0.33255 0.33689 0.34422 0.35392 0.35793 0.36201 0.36289 0.37300 0.37431 0.37488 0.38313 0.38809 0.39568 0.40000 0.40290 0.41434 0.41628 0.42484 0.42822 0.43829 0.44009 0.44629 0.45204 0.45443 0.45904 0.46855 0.47551 0.48572 0.49311 0.49627 0.50102 0.50738 0.51027 0.52160 0.53062 0.53506 0.53891 0.55223 0.55510 0.56483 0.57469 0.57726 0.58077 0.60203 0.60978 0.61785 0.62983 0.63913 0.66285 0.66389 0.67669 0.68987 0.72750 0.74225 0.74897 0.76648 0.77419 0.79291 0.80551 0.82648 0.83542 0.83998 0.84635 0.85585 0.86107 0.87018 0.87881 0.88166 0.90216 0.91328 0.92380 0.93437 0.93953 0.94037 0.95649 0.95961 0.97020 0.97507 0.98551 0.99205 1.01133 1.02465 1.03332 1.04204 1.05468 1.05682 1.07687 1.08409 1.08927 1.09785 1.10791 1.11504 1.12293 1.13307 1.14571 1.15283 1.16826 1.17136 1.18425 1.18559 1.19354 1.21052 1.21946 1.23827 1.25215 1.25599 1.25655 1.26407 1.27303 1.29987 1.31742 1.32982 1.35280 1.37448 1.37878 1.39997 1.42564 1.43660 1.47721 1.54350 1.58064 1.59342 1.66665 1.67951 1.70640 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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 56 H 1S 2S 57 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|56 H 1S|2S|57 H 1S|2S 1.13235 0.85945 0.94195 0.93183 1.21582 1.12293 1.09807 0.42308 0.35279 0.38347 1.13235 0.85940 0.94226 0.93115 1.28500 1.18038 0.97333 0.50220 0.40288 0.26000 1.13254 0.85914 0.97328 0.88599 1.24082 1.04681 1.07661 0.43010 0.31375 0.28611 1.13254 0.85914 0.97849 0.85597 1.04783 1.31728 1.00103 0.28901 0.42897 0.29198 1.17430 0.81390 0.71641 0.62098 0.86325 0.85925 0.89964 0.04577 0.03638 0.14358 1.17432 0.81387 0.71620 0.62281 0.86925 0.84192 0.91060 0.03382 0.02240 0.09083 1.17435 0.81388 0.71631 0.66000 0.86016 0.85839 0.88755 0.01495 0.04182 0.14564 1.17441 0.81379 0.71977 0.55649 0.83100 0.87281 0.85144 -0.04143 -0.06413 -0.10903 1.17441 0.81385 0.71711 0.56019 0.84136 0.84838 0.85802 -0.01132 -0.06200 -0.11289 1.17448 0.81389 0.73189 0.65849 0.90111 0.87231 0.75161 0.03371 0.16215 0.03315 1.17427 0.81404 0.71655 0.68957 0.86340 0.89464 0.91306 0.11925 0.20864 0.26216 1.17450 0.81375 0.73541 0.57806 0.86690 0.89042 0.74161 0.01315 0.07332 -0.01476 1.17434 0.81400 0.71672 0.62552 0.88602 0.86436 0.86013 0.05004 0.02291 0.01978 1.17428 0.81416 0.72003 0.64896 0.84678 0.90701 0.90632 0.08922 0.21755 0.24792 1.17427 0.81413 0.71943 0.66077 0.87068 0.88359 0.90922 0.07772 0.16203 0.21566 1.17429 0.81413 0.72047 0.65947 0.88871 0.85438 0.91785 0.16769 0.11103 0.18735 1.17427 0.81413 0.71820 0.67428 0.87341 0.88790 0.90201 0.11312 0.15379 0.20100 1.17429 0.81414 0.71953 0.67245 0.85350 0.90411 0.90017 0.07313 0.19520 0.16900 1.17421 0.81423 0.71774 0.75366 0.93246 0.90714 0.88099 0.27783 0.23340 0.18071 1.17423 0.81417 0.72242 0.72713 0.91950 0.92991 0.86280 0.21689 0.27719 0.16756 1.17425 0.81408 0.72252 0.66941 0.89983 0.90122 0.88626 0.21900 0.18986 0.14225 1.17425 0.81410 0.72334 0.66086 0.88289 0.87901 0.92111 0.12586 0.14501 0.22301 1.17470 0.81367 0.79547 0.37720 0.86300 0.75851 0.80650 0.09518 0.12148 0.05349 1.17473 0.81384 0.79607 0.36030 0.78263 0.90259 0.73447 0.08370 0.07881 0.10205 1.17418 0.81425 0.72660 0.72197 0.89659 0.94078 0.90794 0.18226 0.24151 0.18880 0.51721 0.22415 0.51302 0.22613 0.51389 0.29067 0.52143 0.27001 0.50821 0.24725 0.51327 0.25587 0.51812 0.29047 0.51652 0.25921 0.51646 0.25051 0.51659 0.26576 0.51488 0.27373 0.51729 0.25483 0.51001 0.24382 0.51407 0.28322 0.51529 0.27280 0.51693 0.27539 0.51436 0.26078 0.50820 0.20323 0.51492 0.26790 0.51296 0.27789 0.51237 0.29196 0.51392 0.27413 0.50684 0.21269 0.50804 0.25264 0.50681 0.25130 0.50843 0.25000 0.50638 0.26213 0.48979 0.16987 0.47018 0.17104 0.50811 0.22709 0.50058 0.25086 0.50494 0.23693 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.461733 -0.468953 -0.245155 -0.202238 -0.173443 -0.096021 -0.173065 0.394877 0.372907 -0.132786 -0.655594 0.127618 -0.033817 -0.572223 -0.487528 -0.495378 -0.512104 -0.475531 -0.872357 -0.811805 -0.618684 -0.549449 0.140808 0.170823 -0.794878 0.258636 0.260856 0.195439 0.208556 0.244540 0.230856 0.191408 0.224273 0.233023 0.217657 0.211390 0.227886 0.246168 0.202708 0.211918 0.207677 0.224857 0.288573 0.217175 0.209146 0.195671 0.211949 0.280466 0.239324 0.241886 0.241570 0.231489 0.340345 0.358781 0.264803 0.248554 0.258131 0.00000 -1.63888957e+00 1.20153019e-01 -1.60102885e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1656 0.3054 -4.0694 5.8315 -170.9962 -146.9422 -164.6185 6.2713 -2.4809 3.4367 -10.1439 13.9101 -3.7662 6.2713 -2.4809 3.4367 -228.8657 26.6321 -25.9150 9.1328 -0.3373 -159.1548 -12.7016 4.1948 -8.0578 22.2770 -10426.6614 -1735.2784 -1411.5200 227.5416 -230.7352 -102.2072 -43.0748 105.6663 10.9043 -1876.6019 -2156.9540 -561.4029 -30.9312 100.1163 3.7560 0 -1118.8565204 3.738E-9 1.121E-4 -7.541749,10.3418137,-2.8000647,4.6625724,-1.8444662,2.5551193 C01 [X(C21H32O4)] -1.6388896 0.120153 -1.6010289 @ 0.000106186 0.000005335 -0.000239081 -0.000061746 -0.000088663 0.000210414 -0.000008165 0.000222881 0.000162992 0.000483969 -0.000158499 -0.000003929 0.000005973 0.000009086 0.000082085 0.000096119 -0.000010319 -0.000027284 -0.000020001 0.000036838 -0.000066631 -0.000108000 0.000006884 0.000165117 -0.000019232 -0.000080644 0.000035753 0.000098749 0.000185188 0.000052725 -0.000005901 -0.000021905 0.000018294 -0.000000900 0.000200401 -0.000159158 -0.000014248 0.000081322 -0.000016817 -0.000061816 0.000003355 0.000021250 -0.000085540 -0.000018944 -0.000020547 0.000065095 0.000002169 -0.000075933 0.000070066 -0.000064413 -0.000052692 0.000005917 0.000031956 -0.000031603 0.000058850 -0.000010182 -0.000066225 0.000002213 0.000021025 0.000005271 0.000244404 -0.000088996 -0.000067747 0.000101880 -0.000138111 -0.000202457 0.000080166 -0.000279077 -0.000023455 -0.000870738 0.000278418 0.000470335 0.000063481 0.000173373 -0.000169453 0.000006860 -0.000060834 0.000004971 -0.000013544 0.000049429 -0.000005391 -0.000011979 0.000029336 -0.000005592 0.000058335 -0.000069338 0.000066864 0.000019284 0.000025027 0.000002131 0.000033088 0.000020631 -0.000015178 0.000005642 0.000002655 0.000055274 -0.000041839 -0.000027119 0.000017958 -0.000029230 0.000015254 -0.000058983 -0.000007189 -0.000011448 0.000030908 0.000004831 -0.000003816 0.000010369 -0.000014600 -0.000039995 0.000006208 0.000016082 0.000034951 0.000035164 0.000000987 -0.000018474 0.000007551 -0.000034191 -0.000030009 0.000023633 -0.000059338 -0.000023774 0.000031244 0.000025377 -0.000007447 -0.000021552 -0.000031135 0.000006802 0.000000522 -0.000033722 -0.000038847 -0.000005479 -0.000036968 0.000013934 0.000002027 0.000001066 -0.000018968 0.000024465 -0.000042008 -0.000048497 -0.000016255 -0.000063521 0.000029159 -0.000028017 -0.000044309 -0.000040535 -0.000021068 0.000043848 0.000054140 0.000037996 -0.000025595 -0.000025754 -0.000013522 0.000054007 0.000030620 -0.000047677 0.000020355 -0.000081128 -0.000007314 -0.000007313 0.000009077 -0.000096963 -0.000028149 -0.000041151 -0.000044113 -0.000023491 -0.000030474 0.000034052 0.000031579 -0.000001884 -0.000005457 316.2222999999998 AuxInfo=1/0/N:25,20,19,17,15,22,14,18,16,21,11,23,13,24,5,6,10,7,9,8,12,3,4,1,2/CRV:12.3,14.3,22.1,23.1/rA:57OOO1O1CCCCCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s7;s8s10;s2s8;s9;s6;s5;s12s14;s13s15;s9;s8;s9;s13;s18;s3s12;s4s21s22;s23;s5;s6;s7;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s1;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000222809 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C21H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2222999999998 0 1 AuxInfo=1/0/N:25,20,19,17,15,22,14,18,16,21,11,23,13,24,5,6,10,7,9,8,12,3,4,1,2/CRV:12.3,14.3,22.1,23.1/rA:57OOO1O1CCCCCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s7;s8s10;s2s8;s9;s6;s5;s12s14;s13s15;s9;s8;s9;s13;s18;s3s12;s4s21s22;s23;s5;s6;s7;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s1;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5800.inp" -scrdir="/scratch/" chk=000222809-Freq.chk nprocshared=4 mem=7GB #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 000222809 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000814 0.000161 0.062662 0.014813 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.111254e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2482.6667455973 314 728 314 95 95 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 57 57 57 1.00e+00 60 F C21H32O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:25,20,19,17,15,22,14,18,16,21,11,23,13,24,5,6,10,7,9,8,12,3,4,1,2/CRV:12.3,14.3,22.1,23.1/rA:57OOO1O1CCCCCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s7;s8s10;s2s8;s9;s6;s5;s12s14;s13s15;s9;s8;s9;s13;s18;s3s12;s4s21s22;s23;s5;s6;s7;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s1;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4703518 0.1233854 0.1191882 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= 23005 NPrTT= 115102 LenC2= 20279 LenP2D= 63536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.95D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 302 302 302 302 302 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1118.25477483973 -1118.46450096231 -0.209726122579 -1118.69059233295 -0.226091370641 -1117.13110926899 1.559483063959 -1118.67373124093 -1.542621971931 -1118.85525789885 -0.181526657929 -1118.85530182314 -0.000043924281 -1118.85569863920 -0.000396816065 -1118.85572047961 -0.000021840410 -1118.85665897567 -0.000938496056 -1118.85666716632 -0.000008190656 -1118.85666119318 0.000005973142 -1118.85667173388 -0.000010540703 -1118.85667191872 -0.000000184836 -1118.85667192091 -0.000000002195 -1118.85667192131 -0.000000000396 -1118.85667192136 -0.000000000052 -1118.85667192140 -0.000000000035 -1118.85667192 18 1.113183908531e+03 -7.573013148024e+03 2.858305821975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 939524096 MDV= 939320899 LenX= 939320899 LenY= 939221862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523208 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 2.44D+02 3.74D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 3.73D+01 1.24D+00. 171 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 6.88D-02 2.42D-02. 171 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 2.31D-05 4.40D-04. 83 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 1.46D-09 3.17D-06. 4 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 1.15D-13 4.34D-08. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 1.52D-15 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 774 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.703 -3.121 209.288 -7.837 -3.730 194.783 384.043 -12.815 363.788 -14.662 -10.789 380.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12072.800S Mon Dec 4 07:45:42 2017 -18.77808 -18.76224 -18.75579 -18.74765 -10.00639 -9.98208 -9.96879 -9.95579 -9.92274 -9.91497 -9.91487 -9.90689 -9.90378 -9.90348 -9.90136 -9.90054 -9.90021 -9.89887 -9.89744 -9.89662 -9.89633 -9.89231 -9.89125 -9.88887 -9.86866 -0.97811 -0.94272 -0.92951 -0.92305 -0.78969 -0.77209 -0.72915 -0.71567 -0.69826 -0.69465 -0.67610 -0.66262 -0.64728 -0.62954 -0.61381 -0.59281 -0.57866 -0.55987 -0.54494 -0.53428 -0.51678 -0.49148 -0.48345 -0.48185 -0.46150 -0.45308 -0.44800 -0.43934 -0.43387 -0.41598 -0.41364 -0.40940 -0.40501 -0.39867 -0.39626 -0.39215 -0.38781 -0.37959 -0.37028 -0.36584 -0.36399 -0.35855 -0.35306 -0.34695 -0.34557 -0.34181 -0.33758 -0.33500 -0.32813 -0.32556 -0.32417 -0.31681 -0.31209 -0.30664 -0.30438 -0.29811 -0.29446 -0.29233 -0.28878 -0.28809 -0.27934 -0.27102 -0.26495 -0.25989 -0.24992 -0.24018 -0.23174 -0.22065 -0.21093 -0.18972 -0.08681 -0.05812 0.03129 0.04681 0.06645 0.06835 0.07168 0.07868 0.08313 0.08704 0.09276 0.09504 0.10068 0.10526 0.10628 0.10983 0.11162 0.11383 0.11862 0.12159 0.12864 0.12976 0.13327 0.13963 0.14106 0.14539 0.14795 0.15406 0.15915 0.15942 0.16180 0.16524 0.17060 0.17158 0.17687 0.18242 0.18336 0.18622 0.19450 0.19633 0.20263 0.20440 0.20663 0.20752 0.21566 0.21689 0.22006 0.22275 0.22930 0.23044 0.23192 0.24041 0.24468 0.24653 0.25358 0.25665 0.26063 0.26514 0.27115 0.27686 0.28115 0.28692 0.29866 0.30536 0.31506 0.32134 0.32480 0.33255 0.33689 0.34421 0.35392 0.35792 0.36200 0.36289 0.37300 0.37430 0.37487 0.38312 0.38806 0.39566 0.40000 0.40291 0.41434 0.41628 0.42483 0.42822 0.43827 0.44010 0.44628 0.45204 0.45442 0.45904 0.46856 0.47552 0.48572 0.49309 0.49628 0.50101 0.50736 0.51027 0.52160 0.53059 0.53504 0.53887 0.55220 0.55507 0.56483 0.57468 0.57726 0.58072 0.60196 0.60977 0.61784 0.62980 0.63911 0.66284 0.66386 0.67668 0.68985 0.72749 0.74224 0.74895 0.76647 0.77418 0.79287 0.80549 0.82648 0.83540 0.83998 0.84633 0.85586 0.86106 0.87017 0.87880 0.88165 0.90216 0.91328 0.92379 0.93436 0.93952 0.94036 0.95648 0.95963 0.97019 0.97507 0.98549 0.99204 1.01134 1.02465 1.03332 1.04201 1.05468 1.05681 1.07685 1.08407 1.08927 1.09785 1.10791 1.11503 1.12293 1.13305 1.14571 1.15283 1.16826 1.17136 1.18425 1.18558 1.19354 1.21053 1.21945 1.23828 1.25215 1.25601 1.25655 1.26407 1.27303 1.29988 1.31741 1.32983 1.35280 1.37449 1.37878 1.39996 1.42565 1.43662 1.47722 1.54351 1.58064 1.59344 1.66666 1.67951 1.70639 1.80684 1.82053 22.39739 22.45081 22.50903 22.56135 22.59400 22.60038 22.60968 22.61171 22.62928 22.63366 22.64784 22.66378 22.68158 22.69109 22.70030 22.70908 22.72478 22.73369 22.74950 22.76721 22.77291 41.52705 41.53449 41.55071 41.58237 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.461666 -0.468955 -0.245108 -0.202224 -0.173795 -0.095984 -0.172957 0.394359 0.372994 -0.132982 -0.655511 0.127932 -0.034477 -0.572332 -0.487568 -0.495262 -0.511882 -0.475273 -0.872128 -0.811708 -0.618438 -0.549548 0.140572 0.170761 -0.794867 0.258914 0.260852 0.195535 0.208621 0.244531 0.230837 0.191513 0.224331 0.233034 0.217666 0.211414 0.227855 0.246126 0.202675 0.211875 0.207651 0.224838 0.288607 0.217152 0.209116 0.195630 0.211911 0.280430 0.239297 0.241876 0.241589 0.231524 0.340340 0.358785 0.264799 0.248576 0.258142 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C C C C C C C C C C C C C C C -0.121326 -0.110169 -0.245108 -0.202224 0.085119 0.164869 0.022577 0.394359 0.372994 0.075639 -0.180143 0.127932 0.157036 -0.114966 -0.058488 -0.021281 -0.097331 -0.042783 -0.157253 -0.123737 -0.137265 -0.076436 0.140572 0.170761 -0.023349 0.00000 1.57304469e+00 -2.67130643e-02 -1.67009822e+00 2.73703083e+02 -3.12082061e+00 2.09287545e+02 -7.83700941e+00 -3.73003161e+00 1.94782510e+02 -4.9646 -0.0006 -0.0004 0.0002 4.4441 18.3293 26.3214 43.4824 52.5583 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1796 43.4744 52.4689 63.4208 93.4643 118.6233 120.9206 147.5957 154.5921 175.3510 186.4891 196.1971 211.9188 216.4243 226.4095 248.0539 263.6818 275.1774 290.7548 305.2982 312.1386 319.4244 334.5321 348.5487 360.5321 361.0872 367.5858 374.5758 390.1994 421.6914 426.1320 434.0694 457.0792 479.8291 493.7853 502.3361 521.0194 526.5275 533.4958 540.2651 570.7818 592.1168 599.1758 632.5036 639.3461 661.6795 737.9669 743.8172 752.5451 787.4607 791.4380 817.7933 821.3711 857.1536 871.5456 882.9241 898.1960 910.3164 921.3365 929.5279 936.0433 946.9788 957.7507 963.3461 965.1408 982.5458 1004.5456 1013.2503 1016.9865 1021.1773 1033.8702 1042.4491 1053.5497 1062.5919 1074.0351 1077.0169 1095.5490 1108.7691 1112.8719 1125.4984 1129.0703 1134.2938 1148.9816 1153.2089 1163.6277 1181.4238 1187.8113 1198.1567 1213.1839 1218.3401 1225.7680 1236.9127 1243.0886 1248.1979 1255.3336 1263.9529 1268.6148 1270.6373 1280.3418 1292.7634 1301.8483 1304.4450 1310.9163 1325.2250 1330.1991 1335.2102 1337.9578 1347.8600 1349.0569 1352.9145 1353.9969 1372.0709 1374.0802 1375.3215 1382.7519 1391.2881 1398.8581 1430.4416 1442.6852 1446.5323 1448.1826 1457.9882 1462.5268 1466.3945 1467.9154 1470.8459 1475.5942 1476.2284 1488.8444 1499.6453 1504.3205 1584.7742 1634.4940 2903.8608 2945.1206 2948.1028 2949.4971 2954.5614 2961.8763 2967.8172 2971.4458 2972.1155 2977.0355 2978.8131 2979.6848 2980.3082 2988.5828 2994.3782 3020.4372 3024.6628 3030.6084 3034.2032 3038.6698 3045.7779 3059.9741 3060.1836 3063.5878 3064.7218 3081.5750 3091.1584 3105.3311 3116.2780 3128.6314 3402.6277 3550.6546 6.4125 4.8839 5.6036 6.7141 3.1167 3.1854 2.3116 3.4386 1.2759 2.6935 2.7602 2.2899 2.9056 2.6536 2.7030 1.9881 2.7854 2.8558 1.7729 1.7125 2.4110 2.3898 1.2076 2.4326 2.6025 3.1315 3.0312 4.1361 3.6334 3.7509 2.8961 2.9056 3.2695 3.1600 2.7303 3.4518 2.1821 2.5530 2.3775 1.4604 2.7766 2.4761 3.2301 4.1558 2.6181 2.8360 3.3205 2.8941 3.4034 2.7848 1.9277 2.1758 2.3980 2.5101 2.1640 1.9576 1.9818 2.0580 2.2985 2.3264 2.3923 2.0520 2.3697 2.0335 2.0061 2.1305 1.9652 2.1297 2.2432 1.8629 1.9854 2.0512 2.1592 2.3972 2.3791 2.1208 1.7718 1.3556 2.2693 2.1104 1.8745 2.4761 1.6057 1.6641 1.8345 1.9867 1.5856 2.1638 1.7257 1.6231 2.0950 1.4668 1.7352 1.6284 1.4772 1.4408 1.6414 1.4298 1.3339 1.4221 1.3255 1.4862 1.4478 1.4281 1.4352 1.3806 1.4173 1.4007 1.3989 1.4639 1.5077 1.3775 1.2483 1.3815 1.3679 1.2923 1.1988 1.0798 1.0811 1.0813 1.0704 1.0740 1.0631 1.0832 1.0777 1.0839 1.0757 1.0682 1.0777 1.0551 1.0533 7.2599 10.6785 1.0794 1.0771 1.0787 1.0802 1.0657 1.0697 1.0666 1.0637 1.0489 1.0603 1.0807 1.0404 1.0632 1.0412 1.0636 1.0972 1.0619 1.1001 1.0944 1.0977 1.0952 1.0950 1.0982 1.0978 1.0955 1.0898 1.1030 1.0964 1.0968 1.1020 1.0640 1.0657 0.0026 0.0054 0.0091 0.0159 0.0160 0.0264 0.0199 0.0441 0.0180 0.0488 0.0566 0.0519 0.0769 0.0732 0.0816 0.0721 0.1141 0.1274 0.0883 0.0940 0.1384 0.1437 0.0796 0.1741 0.1993 0.2406 0.2413 0.3419 0.3259 0.3930 0.3099 0.3226 0.4025 0.4287 0.3922 0.5132 0.3490 0.4170 0.3987 0.2511 0.5330 0.5115 0.6832 0.9796 0.6305 0.7316 1.0654 0.9434 1.1356 1.0174 0.7114 0.8573 0.9532 1.0866 0.9685 0.8991 0.9420 1.0048 1.1495 1.1843 1.2350 1.0842 1.2807 1.1119 1.1010 1.2118 1.1684 1.2882 1.3669 1.1446 1.2503 1.3133 1.4121 1.5947 1.6170 1.4494 1.2529 0.9819 1.6559 1.5751 1.4079 1.8770 1.2489 1.3039 1.4635 1.6338 1.3181 1.8302 1.4965 1.4195 1.8546 1.3222 1.5798 1.4948 1.3715 1.3562 1.5564 1.3601 1.2884 1.4003 1.3236 1.4900 1.4659 1.4778 1.4962 1.4502 1.4948 1.4993 1.5001 1.5788 1.6286 1.5279 1.3887 1.5396 1.5410 1.4738 1.3822 1.3018 1.3258 1.3330 1.3226 1.3452 1.3398 1.3723 1.3682 1.3816 1.3800 1.3715 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