Gaussian 09 GINC-KIMIK2029 CBGUSER 000247023 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 340.24369999999976 0 1 AuxInfo=1/0/N:25,27,18,22,12,11,23,17,19,13,16,14,24,26,9,20,7,21,8,15,6,5,10,3,4,1,2/CRV:7.3,13.3,14.3,18.3,20.3,24.1,25.1,26.1/rA:59O1OO1O1CCCCCCCCCCC3CCCCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8;s7;s9s11;s5;s10;s1s6s14;s9;s8;s5;s13;s2s16s19;s10;s10;s17s21;s3s21;s24;s2s4;s26;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s22;s22;s22;s23;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20723.inp" -scrdir="/scratch/" chk=000247023.chk nprocshared=4 mem=7GB #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 000247023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 22 22 22 23 24 25 25 25 26 27 27 27 15 20 26 24 26 6 9 13 18 7 15 28 8 11 29 10 17 30 12 16 31 14 21 22 12 32 33 34 35 19 36 37 15 38 39 20 40 41 23 42 43 44 45 46 20 47 48 49 23 24 50 51 52 53 25 54 55 56 27 57 58 59 1.2111 1.4781 1.3726 1.2133 1.2094 1.5587 1.5649 1.5527 1.5401 1.56 1.5335 1.1231 1.5299 1.5363 1.1178 1.5717 1.5453 1.1221 1.5403 1.5409 1.1191 1.5301 1.5328 1.5375 1.5318 1.1062 1.107 1.1069 1.1075 1.5278 1.1129 1.1075 1.5245 1.1039 1.1147 1.527 1.1076 1.109 1.516 1.1011 1.1051 1.1004 1.0939 1.0943 1.5278 1.1071 1.1078 1.1106 1.3474 1.4796 1.1011 1.0954 1.0936 1.078 1.5049 1.0964 1.0972 1.101 1.49 1.1013 1.1015 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 20 6 6 6 9 9 13 5 5 5 7 7 15 6 6 6 8 8 11 7 7 7 10 10 17 5 5 5 12 12 16 8 8 8 14 14 21 7 7 7 12 12 32 9 9 9 11 11 34 5 5 5 19 19 36 10 10 10 15 15 38 1 1 6 9 9 9 20 20 40 8 8 8 23 23 42 5 5 5 44 44 45 13 13 13 20 20 47 2 2 2 16 16 19 10 10 23 10 10 10 50 50 51 17 17 21 3 3 21 24 24 24 54 54 55 2 2 4 26 26 26 57 57 58 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 26 9 13 18 13 18 18 7 15 28 15 28 28 8 11 29 11 29 29 10 17 30 17 30 30 12 16 31 16 31 31 14 21 22 21 22 22 12 32 33 32 33 33 11 34 35 34 35 35 19 36 37 36 37 37 15 38 39 38 39 39 6 14 14 20 40 41 40 41 41 23 42 43 42 43 43 44 45 46 45 46 46 20 47 48 47 48 48 16 19 49 19 49 49 23 24 24 50 51 52 51 52 52 21 53 53 21 25 25 54 55 56 55 56 56 4 27 27 57 58 59 58 59 59 118.4284 109.6702 111.3469 110.2076 108.5567 109.6382 107.3708 110.8941 114.192 106.5268 111.4055 107.8966 105.4674 107.1609 110.9447 108.7089 111.7112 110.167 108.1173 110.174 121.9177 107.2781 103.0622 107.8951 105.788 111.7668 112.6044 107.1187 109.6116 107.8677 107.6464 106.7503 100.403 114.7722 118.8243 109.4404 106.7146 110.7381 109.7658 110.4774 109.9064 110.0066 105.8324 112.1396 109.8253 109.3741 109.8336 109.9309 105.5241 114.0993 109.4574 108.9903 109.5287 109.5215 104.8318 108.8003 112.11 110.3964 110.6144 110.1224 104.7558 123.3928 119.4309 117.1544 111.4932 110.5702 109.908 109.5945 109.4678 105.6366 101.5088 112.5497 112.286 112.779 111.1547 106.6759 110.513 111.9653 112.0957 107.1405 107.37 107.5058 109.6347 110.4751 111.1276 110.3358 110.0273 105.1704 107.8181 102.8978 107.6181 112.713 112.1992 112.9076 109.8348 121.411 128.5886 109.8436 112.6001 112.1346 106.7788 107.4876 107.725 112.0711 120.3005 127.6264 122.1777 121.2937 116.5271 112.1225 111.521 110.8025 107.7094 107.4752 106.9677 122.0772 109.1925 128.7303 112.4202 110.5952 110.7587 107.7714 108.0059 107.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 20 20 9 9 9 13 13 13 18 18 18 6 6 6 13 13 13 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 9 9 9 13 13 13 5 5 5 15 15 15 28 28 28 5 5 7 7 28 28 6 6 6 11 11 11 29 29 29 6 6 6 8 8 8 29 29 29 7 7 7 17 17 17 30 30 30 7 7 7 10 10 10 30 30 30 5 5 5 16 16 16 31 31 31 5 5 5 12 12 12 31 31 31 8 8 8 21 21 21 22 22 22 8 8 14 14 22 22 8 8 8 14 14 14 21 21 21 7 7 7 32 32 32 33 33 33 5 5 5 36 36 36 37 37 37 10 10 38 38 39 39 9 9 9 40 40 40 41 41 41 8 8 42 42 43 43 13 13 13 47 47 47 48 48 48 10 10 24 24 10 10 23 23 3 3 3 21 21 21 2 2 2 4 4 4 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 24 24 26 26 26 26 26 26 20 20 20 26 26 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 16 19 49 4 27 7 15 28 7 15 28 7 15 28 12 16 31 12 16 31 12 16 31 19 36 37 19 36 37 19 36 37 44 45 46 44 45 46 44 45 46 8 11 29 8 11 29 8 11 29 1 14 1 14 1 14 10 17 30 10 17 30 10 17 30 12 32 33 12 32 33 12 32 33 14 21 22 14 21 22 14 21 22 23 42 43 23 42 43 23 42 43 11 34 35 11 34 35 11 34 35 20 40 41 20 40 41 20 40 41 15 38 39 15 38 39 15 38 39 23 24 23 24 23 24 50 51 52 50 51 52 50 51 52 9 34 35 9 34 35 9 34 35 20 47 48 20 47 48 20 47 48 1 6 1 6 1 6 2 19 49 2 19 49 2 19 49 21 53 21 53 21 53 2 16 49 2 16 49 2 16 49 17 53 17 53 3 25 3 25 54 55 56 54 55 56 57 58 59 57 58 59 81.365 -159.3163 -39.8643 -0.9534 178.9715 -55.6966 177.4504 61.457 -175.8665 57.2805 -58.7129 65.0932 -61.7598 -177.7532 54.5186 -69.3805 172.4668 176.3735 52.4744 -65.6782 -66.6153 169.4856 51.333 66.0607 -57.0599 -171.1825 -54.7643 -177.8849 67.9925 -173.219 63.6603 -50.4623 63.3801 -177.2663 -56.3496 -175.8109 -56.4574 64.4594 -58.0574 61.2962 -177.7871 179.8772 57.6856 -61.0757 -51.7494 -173.941 67.2978 63.5662 -58.6255 -177.3867 -7.0698 174.6469 -133.6576 48.0591 109.5381 -68.7451 64.0812 -175.0869 -53.1197 -174.207 -53.3751 68.5921 -54.0212 66.8108 -171.222 -56.8641 -178.3929 65.2699 -176.3663 62.1049 -54.2323 62.2534 -59.2754 -175.6126 -68.9177 166.53 52.528 159.5178 34.9655 -79.0365 47.8996 -76.6528 169.3453 -156.6394 82.5383 -37.8578 -32.4723 -153.2946 86.3093 80.6941 -40.1282 -160.5243 -55.1574 -177.5731 67.0634 70.4084 -52.0073 -167.3708 -172.6565 64.9278 -50.4357 -53.763 68.4281 -175.3341 -178.8468 -56.6557 59.5821 64.079 -173.7299 -57.4921 58.5131 -64.1532 179.4642 170.9005 48.2342 -68.1484 -66.2553 171.0784 54.6958 -25.2286 159.0687 -141.0449 43.2524 94.7673 -80.9354 172.8528 -68.2887 53.4018 -67.1819 51.6767 173.3672 62.5964 -178.5451 -56.8546 55.8507 178.2617 -66.0526 177.2967 -60.2923 55.3934 -66.5582 55.8528 171.5385 56.4114 178.2192 -65.4372 179.4933 -58.6989 57.6447 -66.0553 55.7525 172.0961 130.0742 -51.5716 -106.3626 71.9917 8.955 -172.6907 167.8388 54.9647 -73.8322 45.0871 -67.7869 163.4161 -70.3351 176.7909 47.9939 18.0917 -161.4187 138.753 -40.7574 -101.4968 78.9928 -171.185 -55.3261 73.1024 66.9237 -177.2174 -48.7888 -48.6799 67.179 -164.3924 4.8937 -175.64 -179.7992 -0.333 15.3582 -164.2058 -159.4679 20.968 -126.9526 112.1652 -6.873 52.6156 -68.2666 172.6952 0.9416 -119.5732 121.8716 -179.14 60.3452 -58.21 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 354 354 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 128934 LenC2= 21902 LenP2D= 67466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.97D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00269 0.00395 0.00512 0.00516 0.00552 0.00583 0.00602 0.00658 0.00699 0.00794 0.00888 0.00902 0.00954 0.01088 0.01137 0.01332 0.01571 0.01591 0.01948 0.02053 0.02241 0.02433 0.02662 0.02880 0.03276 0.03453 0.03623 0.03637 0.03966 0.04126 0.04251 0.04338 0.04394 0.04569 0.04595 0.04653 0.04749 0.04776 0.04859 0.04898 0.05092 0.05191 0.05254 0.05292 0.05318 0.05399 0.05529 0.05585 0.05636 0.05678 0.05773 0.05855 0.05927 0.06150 0.06392 0.06474 0.07141 0.07243 0.07309 0.07365 0.07418 0.07524 0.07663 0.07830 0.07923 0.08015 0.08089 0.08215 0.08230 0.08304 0.08513 0.08606 0.08718 0.09127 0.09308 0.10862 0.12058 0.12654 0.13139 0.13891 0.14477 0.15217 0.15522 0.15818 0.15919 0.15993 0.15998 0.16000 0.16000 0.16000 0.16001 0.16012 0.16050 0.16078 0.16273 0.16394 0.17646 0.17849 0.18626 0.19396 0.19845 0.21480 0.21993 0.23246 0.24036 0.24769 0.24809 0.25006 0.25049 0.25392 0.26342 0.26533 0.26919 0.27290 0.27372 0.27560 0.27922 0.27970 0.28064 0.28161 0.28527 0.28660 0.28705 0.28963 0.29079 0.29300 0.29827 0.30417 0.31188 0.31370 0.31683 0.31706 0.31889 0.32070 0.32178 0.32550 0.32711 0.32831 0.32851 0.32869 0.32894 0.32908 0.32935 0.32964 0.33008 0.33168 0.33239 0.33482 0.33511 0.33532 0.33544 0.33559 0.33595 0.33649 0.33676 0.34016 0.34084 0.34202 0.34317 0.34380 0.34428 0.34726 0.34928 0.36236 0.36677 0.51297 0.51614 0.83171 0.98769 0.99899 RFO step: Lambda=-1.32265431D-06. 1 2 3 0.00193004 0.00000206 0.00000000 0.00000177 0.00000140 0.00000140 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 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 2.38326 2.84395 2.63908 2.40074 2.37002 2.96961 2.97938 2.95761 2.93940 2.99359 2.93142 2.10701 2.90463 2.92209 2.09483 2.95950 2.93519 2.10615 2.92980 2.94173 2.10136 2.93327 2.91156 2.94715 2.91828 2.09373 2.09684 2.09372 2.09274 2.92310 2.08261 2.09889 2.91001 2.09597 2.08108 2.90060 2.09105 2.08981 2.87835 2.08800 2.10064 2.08387 2.09183 2.08684 2.89046 2.08944 2.09232 2.09344 2.59444 2.80722 2.08634 2.08760 2.08840 2.07064 2.88709 2.08858 2.09055 2.08046 2.86261 2.07757 2.08633 2.08612 2.03719 1.89811 1.95851 1.93937 1.88566 1.91221 1.86890 1.97342 2.02474 1.88445 1.93389 1.81678 1.80982 1.88163 1.93048 1.90011 1.95811 1.90891 1.88397 1.97239 2.12078 1.86157 1.81555 1.84162 1.82988 1.96055 1.97608 1.84863 1.92823 1.88049 1.86286 1.87376 1.74864 1.98887 2.07882 1.89983 1.87449 1.95508 1.90615 1.90654 1.91423 1.92285 1.85630 1.95729 1.90954 1.91288 1.91854 1.90517 1.85776 2.00572 1.90917 1.86894 1.92450 1.88877 1.86031 1.88867 1.91386 1.95632 1.91171 1.90115 1.89186 2.15256 2.09209 2.03851 1.94447 1.94286 1.90015 1.88802 1.91423 1.87268 1.75808 1.98313 1.96194 1.97142 1.92762 1.86300 1.92510 1.91632 1.97216 1.88784 1.88596 1.87391 1.91006 1.91812 1.94261 1.92079 1.90851 1.86336 1.91563 1.86780 1.87480 1.94741 1.91647 1.93967 1.91319 2.16435 2.19829 1.90412 1.95636 1.94838 1.87218 1.88912 1.89101 1.95186 2.14669 2.18399 2.10254 2.10614 2.07448 1.94200 1.93245 1.90322 1.87658 1.90961 1.89937 2.15505 1.93828 2.18984 1.94474 1.90733 1.90958 1.91362 1.91680 1.87023 1.45945 -2.70773 -0.62345 -0.00278 3.13271 -0.94766 3.07369 1.05262 -3.03276 0.98859 -1.03248 1.15854 -1.10331 -3.12438 0.95176 -1.24738 3.00028 3.08175 0.88260 -1.15291 -1.17109 2.91295 0.87744 1.17131 -1.00402 -3.01352 -0.92105 -3.09638 1.17731 -2.97939 1.12847 -0.88103 1.17682 -3.02756 -0.93617 -3.00851 -0.92971 1.16168 -0.96759 1.11121 -3.08058 3.10129 0.95455 -1.11275 -0.87462 -3.02137 1.19452 1.06072 -1.08603 3.12987 0.02978 -3.11922 -2.25094 0.88324 2.09242 -1.05658 1.05513 -3.05177 -0.96067 -3.09829 -0.92201 1.16909 -1.00837 1.16791 -3.02418 -0.93601 -3.06020 1.19937 -3.03769 1.12131 -0.90230 1.14108 -0.98310 -3.00672 -1.14562 2.95537 0.95957 2.80340 0.62120 -1.37459 0.88207 -1.30013 2.98726 -2.83592 1.33414 -0.78408 -0.58909 -2.70221 1.46275 1.34084 -0.77229 -2.89050 -0.97607 -3.10955 1.14277 1.24879 -0.88469 -2.91556 -3.00553 1.14417 -0.88670 -0.94917 1.15992 -3.06243 3.11775 -1.05636 1.00449 1.07795 -3.09616 -1.03531 1.01208 -1.07228 3.10887 2.97936 0.89499 -1.20704 -1.14854 3.05028 0.94825 -0.42782 2.83719 -2.46205 0.80296 1.65348 -1.36470 3.00861 -1.20364 0.92155 -1.18404 0.88690 3.01209 1.08868 -3.12357 -0.99838 0.96206 3.09041 -1.16120 3.08160 -1.07323 0.95834 -1.16401 0.96435 2.99592 0.99253 3.10369 -1.11897 -3.12339 -1.01223 1.04829 -1.09486 1.01631 3.07682 2.18252 -0.95194 -2.01494 1.13379 0.05155 -3.08291 3.06343 0.99603 -1.16259 0.92254 -1.14487 2.97970 -1.11474 3.10104 0.94243 0.33859 -2.83972 2.46001 -0.71831 -1.73829 1.36658 -3.09340 -0.99762 1.14781 1.08024 -3.10716 -0.96173 -0.96133 1.13444 -3.00331 0.06025 -3.04368 3.07544 -0.02849 0.04594 -3.10235 -2.95191 0.18298 -2.18855 2.00872 -0.08059 0.95976 -1.12615 3.06772 0.01187 -2.10560 2.13485 -3.13596 1.02975 -1.01299 0.00007 0.00014 0.00023 -0.00007 0.00013 0.00015 0.00005 0.00001 -0.00005 -0.00003 0.00002 0.00006 -0.00010 -0.00002 0.00006 -0.00007 -0.00008 0.00006 -0.00002 -0.00008 0.00006 -0.00013 -0.00003 0.00001 -0.00003 0.00000 -0.00002 -0.00005 -0.00002 -0.00008 -0.00010 0.00003 -0.00008 0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00002 -0.00008 -0.00001 -0.00001 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1.92052 1.90868 1.86347 1.91559 1.86776 1.87502 1.94699 1.91660 1.93984 1.91313 2.16435 2.19833 1.90435 1.95591 1.94844 1.87237 1.88916 1.89096 1.95183 2.14682 2.18392 2.10229 2.10628 2.07461 1.94153 1.93219 1.90334 1.87666 1.91001 1.89954 2.15509 1.93845 2.18962 1.94453 1.90723 1.90934 1.91392 1.91701 1.87029 1.45999 -2.70775 -0.62318 -0.00240 3.13197 -0.94618 3.07544 1.05440 -3.03149 0.99013 -1.03091 1.16019 -1.10137 -3.12241 0.95028 -1.24938 2.99861 3.08091 0.88125 -1.15395 -1.17240 2.91113 0.87593 1.17258 -1.00304 -3.01270 -0.92031 -3.09593 1.17759 -2.97854 1.12903 -0.88063 1.17661 -3.02792 -0.93657 -3.00847 -0.92981 1.16154 -0.96794 1.11072 -3.08111 3.10048 0.95390 -1.11380 -0.87539 -3.02198 1.19351 1.05947 -1.08712 3.12837 0.03034 -3.11821 -2.25051 0.88413 2.09319 -1.05535 1.05581 -3.05105 -0.96026 -3.09748 -0.92116 1.16964 -1.00763 1.16870 -3.02369 -0.93595 -3.06003 1.19971 -3.03740 1.12171 -0.90174 1.14157 -0.98250 -3.00595 -1.14588 2.95539 0.95930 2.80315 0.62124 -1.37485 0.88202 -1.29989 2.98720 -2.83571 1.33441 -0.78387 -0.58887 -2.70192 1.46297 1.34117 -0.77188 -2.89017 -0.97522 -3.10861 1.14364 1.25063 -0.88277 -2.91370 -3.00451 1.14529 -0.88565 -0.94844 1.16063 -3.06157 3.11754 -1.05657 1.00441 1.07845 -3.09567 -1.03468 1.01197 -1.07177 3.10865 2.97914 0.89540 -1.20737 -1.14857 3.05087 0.94811 -0.42811 2.83705 -2.46223 0.80292 1.65322 -1.36481 3.00914 -1.20299 0.92185 -1.18353 0.88753 3.01237 1.08905 -3.12308 -0.99824 0.96181 3.09009 -1.16148 3.08119 -1.07371 0.95791 -1.16442 0.96386 2.99549 0.99317 3.10387 -1.11867 -3.12243 -1.01173 1.04891 -1.09373 1.01697 3.07761 2.18254 -0.95236 -2.01527 1.13302 0.05172 -3.08318 3.06312 0.99606 -1.16257 0.92215 -1.14492 2.97964 -1.11513 3.10099 0.94236 0.33815 -2.83959 2.45946 -0.71828 -1.73884 1.36660 -3.09382 -0.99836 1.14706 1.08026 -3.10747 -0.96205 -0.96141 1.13405 -3.00371 0.06071 -3.04382 3.07576 -0.02877 0.04501 -3.09957 -2.95267 0.18594 -2.18571 2.01195 -0.07748 0.95888 -1.12664 3.06711 0.01168 -2.10595 2.13462 -3.13731 1.02824 -1.01437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000039 0.007486 0.001930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.084570e-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 R61 R62 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 22 22 22 23 24 25 25 25 26 27 27 27 15 20 26 24 26 6 9 13 18 7 15 28 8 11 29 10 17 30 12 16 31 14 21 22 12 32 33 34 35 19 36 37 15 38 39 20 40 41 23 42 43 44 45 46 20 47 48 49 23 24 50 51 52 53 25 54 55 56 27 57 58 59 1.2612 1.505 1.3965 1.2704 1.2542 1.5715 1.5766 1.5651 1.5555 1.5841 1.5512 1.115 1.5371 1.5463 1.1085 1.5661 1.5532 1.1145 1.5504 1.5567 1.112 1.5522 1.5407 1.5596 1.5443 1.108 1.1096 1.1079 1.1074 1.5468 1.1021 1.1107 1.5399 1.1091 1.1013 1.5349 1.1065 1.1059 1.5232 1.1049 1.1116 1.1027 1.107 1.1043 1.5296 1.1057 1.1072 1.1078 1.3729 1.4855 1.104 1.1047 1.1051 1.0957 1.5278 1.1052 1.1063 1.1009 1.5148 1.0994 1.104 1.1039 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 20 6 6 6 9 9 13 5 5 5 7 7 15 6 6 6 8 8 11 7 7 7 10 10 17 5 5 5 12 12 16 8 8 8 14 14 21 7 7 7 12 12 32 9 9 9 11 11 34 5 5 5 19 19 36 10 10 10 15 15 38 1 1 6 9 9 9 20 20 40 8 8 8 23 23 42 5 5 5 44 44 45 13 13 13 20 20 47 2 2 2 16 16 19 10 10 23 10 10 10 50 50 51 17 17 21 3 3 21 24 24 24 54 54 55 2 2 4 26 26 26 57 57 58 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 26 9 13 18 13 18 18 7 15 28 15 28 28 8 11 29 11 29 29 10 17 30 17 30 30 12 16 31 16 31 31 14 21 22 21 22 22 12 32 33 32 33 33 11 34 35 34 35 35 19 36 37 36 37 37 15 38 39 38 39 39 6 14 14 20 40 41 40 41 41 23 42 43 42 43 43 44 45 46 45 46 46 20 47 48 47 48 48 16 19 49 19 49 49 23 24 24 50 51 52 51 52 52 21 53 53 21 25 25 54 55 56 55 56 56 4 27 27 57 58 59 58 59 59 116.7226 108.7534 112.2146 111.1179 108.0403 109.5616 107.0803 113.0686 116.0088 107.9709 110.804 104.0941 103.6953 107.8092 110.6084 108.8686 112.1913 109.3724 107.9433 113.0096 121.5115 106.6599 104.0236 105.5169 104.8446 112.331 113.2213 105.9187 110.4792 107.7439 106.7341 107.3584 100.1894 113.9539 119.1078 108.852 107.4002 112.018 109.2141 109.2366 109.6772 110.1714 106.3579 112.1444 109.4085 109.6001 109.9241 109.1579 106.442 114.9192 109.3873 107.0826 110.2657 108.2188 106.5881 108.2127 109.6563 112.0887 109.5329 108.928 108.3955 123.3326 119.8678 116.7983 111.4102 111.3175 108.8704 108.1754 109.6774 107.2967 100.7303 113.625 112.4111 112.9539 110.4444 106.742 110.2998 109.7969 112.9963 108.1653 108.0574 107.367 109.4381 109.9 111.3033 110.0529 109.3496 106.7628 109.7573 107.0168 107.4183 111.5784 109.8056 111.135 109.6178 124.0078 125.9528 109.0979 112.091 111.6342 107.2679 108.2387 108.3469 111.8331 122.9965 125.1336 120.4668 120.6728 118.8592 111.2682 110.7212 109.0465 107.5202 109.4128 108.8259 123.4751 111.0554 125.4685 111.4255 109.2821 109.4111 109.6425 109.8243 107.1562 -DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-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 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 26 26 26 20 20 9 9 9 13 13 13 18 18 18 6 6 6 13 13 13 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 9 9 9 13 13 13 5 5 5 15 15 15 28 28 28 5 5 7 7 28 28 6 6 6 11 11 11 29 29 29 6 6 6 8 8 8 29 29 29 7 7 7 17 17 17 30 30 30 7 7 7 10 10 10 30 30 30 5 5 5 16 16 16 31 31 31 5 5 5 12 12 12 31 31 31 8 8 8 21 21 21 22 22 22 8 8 14 14 22 22 8 8 8 14 14 14 21 21 21 7 7 7 32 32 32 33 33 33 5 5 5 36 36 36 37 37 37 10 10 38 38 39 39 9 9 9 40 40 40 41 41 41 8 8 42 42 43 43 13 13 13 47 47 47 48 48 48 10 10 24 24 10 10 23 23 3 3 3 21 21 21 2 2 2 4 4 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 24 24 26 26 26 26 26 20 20 20 26 26 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 16 19 49 4 27 7 15 28 7 15 28 7 15 28 12 16 31 12 16 31 12 16 31 19 36 37 19 36 37 19 36 37 44 45 46 44 45 46 44 45 46 8 11 29 8 11 29 8 11 29 1 14 1 14 1 14 10 17 30 10 17 30 10 17 30 12 32 33 12 32 33 12 32 33 14 21 22 14 21 22 14 21 22 23 42 43 23 42 43 23 42 43 11 34 35 11 34 35 11 34 35 20 40 41 20 40 41 20 40 41 15 38 39 15 38 39 15 38 39 23 24 23 24 23 24 50 51 52 50 51 52 50 51 52 9 34 35 9 34 35 9 34 35 20 47 48 20 47 48 20 47 48 1 6 1 6 1 6 2 19 49 2 19 49 2 19 49 21 53 21 53 21 53 2 16 49 2 16 49 2 16 49 17 53 17 53 3 25 3 25 54 55 56 54 55 56 57 58 59 57 58 83.6202 -155.1416 -35.7211 -0.1595 179.4912 -54.2967 176.1093 60.3106 -173.7641 56.6419 -59.1568 66.3792 -63.2148 -179.0135 54.5318 -71.4698 171.9037 176.571 50.5694 -66.0571 -67.0985 166.8998 50.2733 67.1114 -57.5261 -172.6617 -52.7723 -177.4097 67.4546 -170.7062 64.6563 -50.4794 67.4269 -173.4665 -53.6387 -172.3751 -53.2684 66.5594 -55.4388 63.6679 -176.5043 177.6911 54.6915 -63.7556 -50.1122 -173.1118 68.4411 60.7748 -62.2248 179.3281 1.7064 -178.718 -128.9694 50.6061 119.8868 -60.5377 60.4547 -174.8536 -55.0423 -177.519 -52.8272 66.984 -57.7754 66.9163 -173.2725 -53.6295 -175.3363 68.719 -174.0466 64.2465 -51.6981 65.3793 -56.3275 -172.2721 -65.639 169.3302 54.9794 160.6231 35.5924 -78.7585 50.5388 -74.4919 171.1573 -162.4864 76.4405 -44.9244 -33.7524 -154.8255 83.8097 76.8243 -44.2488 -165.6137 -55.9245 -178.1641 65.4757 71.5505 -50.6892 -167.0493 -172.2045 65.5559 -50.8043 -54.3834 66.4583 -175.4642 178.6336 -60.5247 57.5528 61.7617 -177.3967 -59.3192 57.9882 -61.4371 178.125 170.7048 51.2794 -69.1584 -65.8063 174.7684 54.3305 -24.5124 162.5588 -141.065 46.0063 94.7373 -78.1915 172.3804 -68.9636 52.8009 -67.8402 50.8157 172.5803 62.3765 -178.9676 -57.203 55.1218 177.0676 -66.5319 176.5626 -61.4916 54.9089 -66.6926 55.2532 171.6537 56.8677 177.8286 -64.1124 -178.9572 -57.9964 60.0626 -62.7308 58.2301 176.2891 125.0491 -54.5419 -115.4478 64.9612 2.9534 -176.6377 175.5219 57.0683 -66.6113 52.8575 -65.5961 170.7244 -63.8699 177.6766 53.997 19.4 -162.7041 140.948 -41.1561 -99.5968 78.2991 -177.2385 -57.1592 65.7649 61.8935 -178.0273 -55.1032 -55.0804 64.9989 -172.077 3.4519 -174.3902 176.2097 -1.6324 2.6324 -177.7518 -169.1318 10.4839 -125.3948 115.0913 -4.6176 54.9903 -64.5236 175.7675 0.6803 -120.6417 122.3179 -179.6774 59.0005 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 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0.00000 -0.00001 0.00018 0.00095 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00367 0.00027 0.00000 0.00003 0.00002 0.00004 0.00017 -0.00003 -0.00001 0.00012 0.00010 -0.01449 0.00005 0.00031 0.00805 -0.00034 -0.00022 0.00055 -0.00002 0.00140 0.00053 -0.00436 0.01238 0.00254 -0.00169 -0.00477 0.00922 0.00988 0.00755 -0.00905 0.00913 -0.00863 0.01667 -0.00186 -0.02225 0.01108 -0.00512 -0.00947 -0.01492 -0.01912 -0.03671 -0.00274 -0.03387 -0.04841 0.02701 0.02064 0.00656 0.00852 -0.03193 0.00103 -0.00587 0.05436 -0.01753 -0.00711 -0.00875 -0.01793 -0.06250 0.06846 -0.00446 -0.04925 0.07609 -0.03042 0.05726 0.06022 -0.02565 -0.03281 0.01119 0.01579 0.00668 -0.00903 0.00564 0.00537 0.01877 -0.01635 0.01264 0.00025 0.02722 -0.00043 0.02607 0.00155 0.04370 0.00745 -0.01287 -0.00093 0.00195 -0.00018 0.00378 0.28008 0.00034 0.17516 0.20220 -0.25786 0.15984 -0.29167 0.06458 -0.21415 -0.36311 -0.25107 0.22611 0.07531 -0.57099 0.11137 0.09109 -0.02675 0.05612 -0.09846 0.07967 0.07615 0.18994 -0.72387 -0.00616 -0.41327 0.23528 -0.13461 0.48412 -0.37975 0.42559 -0.11998 -0.06905 -0.01974 0.08734 0.11940 1.81388 -0.06355 -0.09750 -0.14201 -0.01243 0.11883 -0.11974 -0.06868 -0.08460 0.01546 -0.18034 -0.01096 -0.12089 0.01572 -0.04797 -0.05279 0.06178 0.07244 -0.14844 -0.11475 0.29847 -0.10505 -0.10586 -0.31727 0.00934 0.17466 0.07848 0.04237 -0.23889 0.12319 -0.06217 -0.04852 0.08521 0.14132 -0.04671 0.09326 -0.08497 -0.12973 -0.03251 0.23087 -0.03596 0.00136 -0.05403 -0.10855 -0.09095 -0.04450 0.02668 -0.01011 -0.13212 -0.18588 0.03321 0.11322 0.11000 0.05566 -0.13200 -0.07203 0.00795 -0.08125 0.01043 -0.06273 0.08268 -0.03746 -0.02967 0.02386 -0.14642 -0.17528 0.08539 0.08367 0.04397 -0.16213 0.00302 0.22138 0.06406 0.02432 -0.13441 0.02352 0.05654 -0.39318 0.58525 -0.08282 0.08886 0.12434 0.03819 -0.02203 -0.06629 -0.08563 -0.15038 0.11196 0.34207 -0.06998 0.02227 0.01139 -0.03212 -0.15058 -0.11058 0.03285 -0.13150 -0.24104 -0.06981 0.30441 0.23107 -0.03274 -0.62658 -0.40634 -0.74467 -0.00673 0.17485 -0.23073 0.40886 0.77434 -0.26149 0.12225 -0.02801 -0.32967 -0.23566 -0.01079 -0.18643 0.00252 0.00784 -0.14022 -0.01043 -0.07345 0.02451 -0.41445 0.64191 1.39081 0.36892 0.31359 -0.96418 -0.24106 -0.09718 -0.36152 0.16543 -0.23181 0.09623 -0.98626 0.29229 -0.23681 -0.24063 -0.10014 0.09512 0.31971 -0.03238 -0.01359 0.05051 0.02477 0.02410 -0.03171 -0.00154 0.42242 0.18736 0.11664 0.06685 0.13557 0.04675 -0.05375 -0.01009 0.01578 0.06731 0.02510 -0.00267 0.13040 -0.05807 0.01925 -0.07303 -0.17425 0.00417 -0.00006 -0.07753 -0.04062 -0.09869 0.00745 -0.00198 0.00166 -0.00542 0.00680 0.04973 -0.10741 -0.03020 -0.00455 -0.02035 -0.00879 0.00638 -0.00047 0.00488 0.00274 -0.00617 -0.00605 0.00037 0.00080 0.00126 0.00193 -0.01684 0.01082 -0.00112 0.00153 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -1.7218 -0.3102 -4.9700 5.2690 -174.7574 -154.3131 -170.1929 -8.9363 21.9117 6.6147 -8.3363 12.1081 -3.7717 -8.9363 21.9117 6.6147 -110.0366 -36.5747 -29.0645 23.7369 -60.5402 -37.7141 14.2584 -8.5807 -8.0048 1.0052 -12204.7546 -2148.0863 -2142.9708 -403.6985 863.8221 -110.7678 -85.4668 251.9703 -89.2612 -2066.1919 -2316.8053 -698.4304 187.8480 37.9912 -88.9504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:25,27,18,22,12,11,23,17,19,13,16,14,24,26,9,20,7,21,8,15,6,5,10,3,4,1,2/CRV:7.3,13.3,14.3,18.3,20.3,24.1,25.1,26.1/rA:59O1OO1O1CCCCCCCCCCC3CCCCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8;s7;s9s11;s5;s10;s1s6s14;s9;s8;s5;s13;s2s16s19;s10;s10;s17s21;s3s21;s24;s2s4;s26;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s22;s22;s22;s23;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3523022 0.0938353 0.0913254 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= 314 316 318 320 320 MxSgAt= 59 MxSgA2= 59. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 128934 LenC2= 21665 LenP2D= 66582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 7.26D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 312 312 314 316 316 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1194.31442145519 -1194.53734917675 -0.222927721557 -1194.73375323000 -0.196404053251 -1193.32811113927 1.405642090732 -1194.81382185839 -1.485710719128 -1194.95013790367 -0.136316045272 -1194.95779754053 -0.007659636865 -1194.95890175973 -0.001104219200 -1194.95906818707 -0.000166427344 -1194.95909661306 -0.000028425986 -1194.95961754401 -0.000520930947 -1194.95963342576 -0.000015881750 -1194.95962746125 0.000005964509 -1194.95963448242 -0.000007021169 -1194.95963468341 -0.000000200997 -1194.95963469040 -0.000000006986 -1194.95963469073 -0.000000000326 -1194.95963469072 0.000000000005 -1194.95963469085 -0.000000000129 -1194.95963469 19 1.190249748225e+03 -8.156933217546e+03 3.085774342634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357344 IEndB= 357344 NGot= 939524096 MDV= 939295283 LenX= 939295283 LenY= 939183286 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. -6.77424550e-01 -1.22038204e-01 -1.95536492e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.012212694 0.007542558 0.073426319 -0.008923243 -0.015200932 0.006075848 -0.002835592 -0.001144779 0.080962669 0.041159973 0.054435075 -0.017358805 0.005490874 0.001876169 0.007141254 0.009920639 0.004007507 -0.003408060 -0.003377194 -0.002215286 -0.008819450 -0.006025903 0.002038059 0.005103821 0.002208669 0.004940056 -0.000793524 0.003236375 -0.007392347 -0.012102426 -0.000702729 0.002938931 -0.001629781 0.003834242 0.009083390 -0.003583052 -0.004224982 -0.002852591 0.015578496 -0.015550589 -0.009105398 0.011239711 -0.014640407 -0.014557898 -0.057052702 0.003431627 0.004328105 -0.003615291 0.004503666 0.002566607 -0.001458810 -0.006332735 -0.000297505 0.004407342 0.001926354 0.001518979 0.004336947 -0.002068477 -0.009621897 0.000399566 0.007142316 -0.005491251 0.018873471 -0.001935182 0.003930005 0.005732076 0.007223653 0.004989524 -0.016737766 0.000604876 0.002760773 -0.072268566 -0.011829606 -0.012888423 -0.003771052 -0.027943554 -0.040901374 0.010796489 0.005055267 -0.018116344 -0.007196342 -0.007140092 0.003995422 -0.000192999 0.001310750 -0.005808345 -0.004861150 -0.003979387 0.003659612 0.003445200 -0.003063912 -0.003387503 -0.000301106 -0.000994777 0.000942126 -0.000107858 -0.000901665 -0.002164137 0.000120617 0.001641345 -0.000321767 -0.000395494 -0.001532615 -0.000150830 -0.000573849 0.004049310 0.003281703 -0.006017313 0.002461647 0.002665648 -0.002588675 0.003235292 -0.000820185 -0.005894407 0.006944689 0.004008007 -0.001912005 0.001592324 -0.002461772 0.003440946 -0.000687830 0.000864812 0.002149864 -0.000423604 -0.000010477 -0.003360510 -0.001297420 0.003704412 -0.000079023 -0.000340793 -0.000699131 0.001720108 0.007511147 0.003466204 0.000615880 -0.002850189 0.005145317 -0.002292361 0.001098284 0.001495057 -0.000837192 0.000968027 0.001380692 -0.002681635 -0.004449508 0.002182113 0.000081852 -0.001005395 -0.002099636 0.000932764 0.004390371 0.002817906 0.003810709 -0.002633894 0.004472939 -0.005628856 -0.011071382 -0.003867466 -0.005839082 0.003868457 -0.000931188 -0.004531640 -0.002067397 0.004723734 -0.004222138 0.000172621 0.000873576 0.003260060 -0.000648150 0.003042786 0.001171359 0.002818687 0.001179061 -0.000187394 0.001464024 0.001651592 -0.002523056 0.080962669 0.013703035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1194.98372465040 -1194.98378437418 -0.000059723784 -1194.98378421246 0.000000161720 -1194.98378477163 -0.000000559167 -1194.98378489471 -0.000000123080 -1194.98378490922 -0.000000014516 -1194.98378491070 -0.000000001476 -1194.98378491086 -0.000000000157 -1194.98378491079 0.000000000070 -1194.98378491 9 1.188947159868e+03 -8.075295546835e+03 3.045727139120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357344 IEndB= 357344 NGot= 939524096 MDV= 939295283 LenX= 939295283 LenY= 939183286 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798687 -18.756559 -18.754739 -18.753654 -10.025675 -9.994456 -9.987911 -9.952781 -9.932937 -9.929798 -9.924464 -9.917950 -9.915583 -9.915201 -9.914242 -9.914014 -9.905479 -9.903826 -9.903226 -9.899943 -9.898088 -9.894923 -9.894031 -9.893314 -9.887798 -9.884675 -9.874263 -0.999402 -0.950580 -0.949040 -0.922754 -0.809563 -0.780053 -0.742087 -0.719370 -0.706355 -0.697910 -0.687519 -0.673781 -0.657277 -0.645516 -0.636105 -0.612705 -0.605786 -0.578810 -0.552510 -0.544889 -0.540864 -0.527293 -0.503581 -0.499190 -0.481365 -0.467686 -0.463716 -0.439193 -0.435035 -0.427300 -0.424074 -0.422193 -0.413041 -0.404987 -0.403325 -0.400336 -0.394360 -0.393367 -0.389037 -0.380043 -0.378290 -0.371746 -0.369757 -0.367426 -0.360950 -0.358287 -0.353224 -0.348118 -0.345986 -0.340521 -0.336999 -0.334252 -0.329240 -0.326977 -0.320411 -0.316474 -0.314407 -0.308801 -0.306567 -0.303979 -0.301637 -0.298086 -0.289615 -0.284945 -0.282421 -0.271345 -0.266408 -0.257127 -0.256531 -0.242236 -0.237143 -0.221399 -0.204382 -0.191188 -0.102030 -0.068590 -0.040790 0.006464 0.052339 0.062708 0.066704 0.076267 0.078684 0.082790 0.089264 0.094392 0.096940 0.105836 0.107464 0.110658 0.113517 0.119328 0.122390 0.126200 0.128299 0.128857 0.130978 0.135555 0.137260 0.139147 0.140722 0.145141 0.147719 0.148914 0.154428 0.156426 0.162703 0.166332 0.168793 0.170320 0.173272 0.174170 0.178258 0.179821 0.187282 0.188619 0.195167 0.199931 0.200298 0.204473 0.206028 0.207805 0.214951 0.218419 0.221650 0.223187 0.229419 0.237226 0.237828 0.243364 0.244634 0.245588 0.250829 0.252173 0.258736 0.259523 0.261384 0.265814 0.273031 0.277835 0.278930 0.291996 0.295624 0.302316 0.307068 0.315374 0.318440 0.323788 0.328508 0.334270 0.337098 0.345002 0.349214 0.350308 0.359947 0.364573 0.366967 0.374201 0.381291 0.385117 0.387042 0.396835 0.402770 0.405695 0.411943 0.422814 0.427918 0.436076 0.441945 0.448100 0.452561 0.455727 0.461178 0.465549 0.473016 0.479254 0.486119 0.492224 0.499761 0.501597 0.510254 0.512852 0.520632 0.526308 0.531262 0.538252 0.547614 0.555092 0.557037 0.561699 0.574530 0.582455 0.584118 0.600139 0.604136 0.608478 0.629995 0.630775 0.636930 0.646602 0.657993 0.687512 0.701561 0.716480 0.721719 0.743103 0.753275 0.775275 0.793841 0.802622 0.810377 0.820406 0.845425 0.852725 0.859318 0.869284 0.871739 0.875353 0.879697 0.887784 0.894781 0.903359 0.907426 0.915828 0.929081 0.936546 0.955446 0.966005 0.972646 0.980395 0.997021 1.006294 1.014842 1.030903 1.041597 1.046539 1.055000 1.057978 1.068417 1.073705 1.074936 1.083421 1.093245 1.103029 1.107907 1.128032 1.135500 1.141379 1.153222 1.162462 1.169027 1.179478 1.189202 1.195367 1.197090 1.208555 1.216614 1.226164 1.236391 1.240720 1.262016 1.272877 1.284748 1.298470 1.305929 1.323736 1.365843 1.375425 1.406303 1.445042 1.447983 1.461009 1.481453 1.511246 1.581767 1.645503 1.656024 1.681343 1.749197 1.784080 22.367557 22.379092 22.478706 22.519792 22.549438 22.571491 22.602733 22.604204 22.607093 22.612023 22.627738 22.641557 22.662878 22.666401 22.678165 22.682027 22.696703 22.704736 22.718595 22.735607 22.749252 22.754702 22.764504 41.527979 41.538867 41.546122 41.568351 29.115486 29.117052 29.116208 29.117272 15.958146 15.956235 15.955582 15.959045 15.954788 15.958093 15.953020 15.956388 15.957170 15.955789 15.959708 15.956120 15.954994 15.957997 15.954612 15.956917 15.954258 15.956984 15.955715 15.956382 15.955461 15.956468 15.955528 2.481480 2.631581 2.621531 2.805585 1.360657 1.322150 1.440711 1.428333 1.484810 1.436343 1.491260 1.476565 1.453464 1.520210 1.464179 1.423071 1.486993 1.430781 1.370676 1.493895 1.586370 1.415672 1.256995 1.446774 1.505410 1.259877 1.239853 1.365825 1.329400 1.301809 1.191107 1.137523 1.361607 1.244699 1.187632 1.215156 1.259856 1.325638 1.431192 1.440461 1.134015 1.231189 1.275824 1.317011 1.313360 1.403367 1.397499 1.174348 1.284649 1.377081 1.614753 1.364862 1.510159 1.388091 1.564117 1.326839 1.260344 1.256328 1.379849 1.274595 1.526841 1.504686 1.624646 1.318107 1.519723 1.427975 1.454987 1.689209 1.616935 1.918814 1.401016 2.410837 2.355536 2.267441 1.766685 2.029054 2.263498 1.740989 1.831924 1.104217 1.304324 1.155452 1.153783 1.147461 1.255864 1.245978 1.202206 1.203561 1.166019 1.304444 1.278150 1.137326 1.210553 1.300822 1.195073 1.331969 1.245427 1.432295 1.139971 1.129005 1.233762 1.228999 1.431850 1.322436 1.168673 1.218483 1.286050 1.310044 1.124034 1.292004 1.272019 1.072481 1.182099 1.179148 1.366263 1.393556 1.507350 1.404078 1.502322 1.443738 1.843605 1.276212 1.472776 1.546495 1.489032 1.544556 1.335228 1.625200 1.501150 1.384574 1.551255 1.440630 1.372593 1.398199 1.470638 1.432546 1.420349 1.612856 1.789825 1.589452 1.714379 1.732137 1.547463 1.720446 1.520393 1.937392 1.594480 1.832122 1.850097 1.853778 1.858052 1.862022 2.001509 1.886287 1.875981 1.926196 2.025335 2.233765 2.363912 2.101523 2.233354 2.108954 2.032842 2.352008 2.075572 2.000831 1.650051 2.221422 2.466015 2.104053 2.113668 2.031627 2.279827 2.038568 2.085589 2.338557 2.549624 2.512003 2.262962 2.569983 2.380164 2.479990 2.121995 2.318237 2.244319 2.097848 2.238239 2.157744 2.108340 2.138258 2.038614 2.125723 1.907133 2.127569 2.137358 2.029794 2.078616 2.303186 2.312906 2.425396 2.223824 2.277376 1.954329 2.370164 2.504160 2.246677 2.212684 2.271845 2.382485 2.313927 2.404282 2.448361 2.584658 2.760312 2.725411 2.800446 2.504438 2.650553 2.712011 2.869989 2.820223 2.714086 2.796757 2.715346 2.652580 2.794087 2.905389 2.858941 2.958466 2.931394 2.817544 3.025450 2.925803 2.977807 2.891852 2.865087 2.747322 2.657071 2.851877 2.925195 2.938297 2.985737 2.797924 2.753224 2.916977 2.757735 2.724584 2.790004 2.745542 2.787163 2.706228 2.785080 2.849593 2.817880 2.846416 2.723368 2.902894 2.817789 2.760603 2.795918 2.673578 2.849470 2.946607 2.686140 2.890350 2.950301 3.004760 2.836990 2.937255 3.072550 3.159787 3.148391 3.002632 3.297262 3.406094 3.680214 4.877696 5.012168 5.054573 5.069078 57.414100 57.408602 57.420741 57.417185 57.413589 57.411638 57.410767 57.404885 57.388977 57.397814 57.385785 57.405941 57.400371 57.391915 57.385136 57.384818 57.388433 57.393401 57.394773 57.397047 57.396568 57.393874 57.400363 105.845724 105.845588 105.844075 105.842188 1.188947159868D+03 PT11289.700S 2018-01-29T02:20:30.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13243 0.85920 0.97163 0.84976 1.24811 1.05541 1.10835 0.38186 0.35753 0.19190 1.13237 0.85927 0.95009 0.89081 1.13215 1.14721 1.15708 0.28948 0.35462 0.35062 1.13244 0.85921 0.97216 0.85224 1.17881 1.13138 1.09491 0.39332 0.37927 0.18912 1.13244 0.85925 0.97160 0.83505 1.16257 1.13703 1.11710 0.36303 0.25418 0.38877 1.17434 0.81389 0.71683 0.54481 0.85197 0.86151 0.86436 -0.03135 -0.08467 -0.07155 1.17428 0.81381 0.71439 0.65443 0.87434 0.88313 0.88297 0.06039 0.15041 0.11453 1.17428 0.81390 0.71706 0.60453 0.87561 0.88825 0.86557 0.03991 0.06819 0.04500 1.17434 0.81389 0.71480 0.64059 0.87875 0.88973 0.84517 0.07315 0.14654 0.02215 1.17432 0.81399 0.71646 0.62197 0.87438 0.87358 0.86899 0.06599 0.03980 0.02182 1.17432 0.81381 0.71738 0.58213 0.85134 0.86561 0.87371 -0.01367 -0.06130 -0.04081 1.17425 0.81413 0.71957 0.65524 0.88420 0.90582 0.88404 0.11983 0.20976 0.15776 1.17426 0.81412 0.71810 0.66815 0.88402 0.89354 0.89324 0.13098 0.17556 0.15196 1.17424 0.81410 0.71494 0.68313 0.89999 0.87686 0.89976 0.16976 0.12289 0.17825 1.17422 0.81398 0.71886 0.71398 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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13253 0.85913 0.97495 0.87109 1.23073 1.06128 1.07848 0.39830 0.37157 0.21522 1.13244 0.85923 0.95281 0.90702 1.09306 1.14941 1.16501 0.26856 0.37146 0.37514 1.13255 0.85914 0.97560 0.87688 1.22169 1.08080 1.05771 0.41929 0.38241 0.21607 1.13253 0.85918 0.97474 0.85910 1.17322 1.10729 1.09730 0.38751 0.26052 0.40114 1.17439 0.81390 0.71594 0.56777 0.84240 0.85759 0.85836 -0.01019 -0.07869 -0.06538 1.17432 0.81382 0.71457 0.67352 0.86608 0.88286 0.87204 0.05226 0.13530 0.07847 1.17431 0.81390 0.71707 0.61789 0.86894 0.88953 0.85716 0.04917 0.10073 0.05213 1.17434 0.81390 0.71628 0.63204 0.87669 0.89260 0.84423 0.05760 0.14089 0.01776 1.17435 0.81400 0.71657 0.63291 0.87542 0.86733 0.86362 0.05866 0.03394 0.01887 1.17436 0.81382 0.71627 0.59955 0.84778 0.85767 0.86671 -0.02063 -0.03500 -0.05125 1.17427 0.81414 0.71957 0.65751 0.87765 0.90632 0.87883 0.10743 0.20509 0.15666 1.17427 0.81414 0.71827 0.67522 0.87668 0.89330 0.89230 0.12553 0.17900 0.14881 1.17427 0.81411 0.71693 0.68712 0.89673 0.86850 0.89932 0.15949 0.10794 0.18353 1.17426 0.81400 0.72072 0.71511 0.87158 0.88276 0.92969 0.14653 0.14938 0.23881 1.17471 0.81362 0.78996 0.41097 0.84025 0.71820 0.86198 0.07711 0.15544 0.04026 1.17426 0.81411 0.72112 0.64688 0.89726 0.89006 0.88812 0.19265 0.14689 0.17048 1.17426 0.81414 0.72100 0.67585 0.86282 0.90104 0.91281 0.11642 0.18422 0.21420 1.17423 0.81421 0.72018 0.73852 0.91822 0.87586 0.91972 0.23236 0.17833 0.23850 1.17425 0.81416 0.72114 0.64629 0.89672 0.89227 0.88533 0.16359 0.14097 0.14581 1.17448 0.81396 0.74430 0.56994 0.90256 0.75803 0.87212 0.07317 0.02564 0.04259 1.17444 0.81377 0.75301 0.45729 0.85781 0.81188 0.90510 -0.01580 0.12596 -0.18959 1.17423 0.81419 0.71936 0.74724 0.92149 0.87718 0.91328 0.23713 0.17803 0.22225 1.17450 0.81391 0.75289 0.62898 0.85760 0.77635 0.92252 0.16244 0.16641 0.09855 1.17464 0.81376 0.78947 0.37000 0.84033 0.75800 0.85687 0.10062 0.15300 0.05931 1.17420 0.81425 0.72622 0.71610 0.89753 0.91536 0.92343 0.18749 0.20928 0.21372 1.17469 0.81403 0.81337 0.22290 0.77228 0.90669 0.74517 0.09500 0.03536 0.13203 1.17417 0.81434 0.72750 0.71486 0.93973 0.87699 0.92831 0.21821 0.16508 0.20969 0.51070 0.25772 0.51792 0.22798 0.51543 0.25562 0.51618 0.28178 0.51599 0.27050 0.51559 0.27108 0.51389 0.28123 0.51560 0.26871 0.51079 0.22387 0.51337 0.29263 0.50806 0.26307 0.50616 0.20252 0.51548 0.26483 0.51292 0.25017 0.51230 0.25247 0.50704 0.25654 0.50768 0.22773 0.51125 0.28153 0.51492 0.27647 0.51276 0.27355 0.51409 0.27197 0.51233 0.25242 0.50792 0.23335 0.51311 0.24517 0.51258 0.26811 0.51431 0.24106 0.50559 0.25706 0.50476 0.26044 0.50536 0.23427 0.50690 0.24143 0.50302 0.25018 0.50343 0.25299 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.193273 -0.274132 -0.222135 -0.252515 0.323922 -0.263253 -0.140826 -0.166327 -0.055663 0.230705 -0.497488 -0.497513 -0.507937 -0.642817 0.117487 -0.541827 -0.576744 -0.810119 -0.480541 0.023207 0.306125 -0.804377 -0.354137 0.084002 -0.777574 0.288490 -0.768878 0.231581 0.254099 0.228946 0.202038 0.213514 0.213336 0.204884 0.215689 0.265345 0.194000 0.228872 0.291322 0.219685 0.236901 0.235231 0.236416 0.264589 0.207220 0.208612 0.213691 0.213943 0.235245 0.258730 0.241717 0.219313 0.244637 0.237355 0.234795 0.260377 0.251677 0.246799 0.243580 0.00000 -7.33679691e-01 8.06071825e-03 -2.17100656e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8648 0.0205 -5.5181 5.8248 -172.3879 -156.8192 -170.5613 -11.8160 22.5807 6.3407 -5.7985 9.7703 -3.9718 -11.8160 22.5807 6.3407 -123.3584 -23.4974 -38.6262 28.4281 -63.4026 -54.9655 19.7835 -8.8150 -11.7271 -1.2291 -12744.2707 -2150.8312 -2180.0256 -529.6796 821.1849 -109.0627 -84.2957 252.0614 -98.4686 -2211.0347 -2399.7196 -705.5307 230.1068 57.0662 -89.4460 0 -1194.9837849 7.074E-9 6.349E-5 -4.3110189,7.263987,-2.9529682,-8.7849406,16.7881814,4.7141789 C01 [X(C23H32O4)] -0.7336797 0.0080607 -2.1710066 @ -0.000072983 0.000013944 0.000086708 -0.000115871 -0.000019086 0.000025837 0.000121965 -0.000057932 -0.000069821 0.000093981 0.000081083 -0.000032202 0.000004161 0.000021771 0.000061561 -0.000061687 0.000144372 0.000035556 0.000017700 -0.000103871 -0.000028847 -0.000000739 0.000075025 0.000087038 -0.000059549 -0.000130498 -0.000018334 0.000117392 0.000073083 0.000008352 0.000015796 -0.000021098 0.000000066 0.000044664 -0.000002675 -0.000048894 0.000082221 -0.000068421 0.000056580 -0.000109119 -0.000060546 0.000067711 -0.000085364 0.000015787 -0.000253407 -0.000000609 0.000078137 -0.000008366 0.000043193 0.000064384 0.000089269 -0.000059536 -0.000062007 -0.000000255 -0.000097688 0.000100326 -0.000030035 0.000016948 0.000093266 0.000099732 0.000055413 -0.000154170 0.000024200 -0.000051982 0.000034128 0.000035048 -0.000059289 0.000035657 0.000016838 -0.000233749 0.000273395 -0.000015889 -0.000032732 -0.000175761 0.000029601 0.000078043 -0.000224973 -0.000084254 0.000057946 -0.000083242 -0.000008158 -0.000027348 -0.000076226 -0.000014186 -0.000061889 0.000035853 0.000006006 0.000016042 -0.000048048 -0.000054503 0.000051057 0.000032591 -0.000009702 -0.000001491 -0.000002875 -0.000005627 -0.000029000 0.000005577 -0.000003958 -0.000027482 -0.000053213 0.000022390 0.000015254 -0.000023817 -0.000014633 0.000055634 0.000022893 -0.000078377 0.000041347 0.000025385 -0.000047724 0.000062003 0.000031871 -0.000031654 -0.000015874 0.000064024 -0.000013377 -0.000009876 -0.000017660 -0.000000133 0.000001075 -0.000018842 0.000033525 0.000016472 -0.000019664 -0.000008153 0.000008163 -0.000084272 -0.000010549 0.000029029 0.000008134 -0.000007759 -0.000004933 0.000005190 0.000004986 0.000067011 -0.000024943 0.000023844 0.000012737 0.000021247 -0.000002344 -0.000012046 -0.000012752 0.000003826 -0.000023675 -0.000003655 -0.000007146 -0.000000456 0.000035211 -0.000011907 0.000023278 -0.000025857 -0.000055686 0.000017661 0.000001286 0.000021143 0.000029823 -0.000013334 0.000037543 0.000030648 0.000042553 0.000046081 0.000055747 0.000011362 0.000030352 0.000022343 0.000072988 -0.000007890 -0.000013634 0.000035332 0.000023158 -0.000018994 0.000026623 -0.000015636 -0.000017153 0.000006959 0.000022451 340.24369999999976 AuxInfo=1/0/N:25,27,18,22,12,11,23,17,19,13,16,14,24,26,9,20,7,21,8,15,6,5,10,3,4,1,2/CRV:7.3,13.3,14.3,18.3,20.3,24.1,25.1,26.1/rA:59O1OO1O1CCCCCCCCCCC3CCCCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8;s7;s9s11;s5;s10;s1s6s14;s9;s8;s5;s13;s2s16s19;s10;s10;s17s21;s3s21;s24;s2s4;s26;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s22;s22;s22;s23;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000247023 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C23H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.24369999999976 0 1 AuxInfo=1/0/N:25,27,18,22,12,11,23,17,19,13,16,14,24,26,9,20,7,21,8,15,6,5,10,3,4,1,2/CRV:7.3,13.3,14.3,18.3,20.3,24.1,25.1,26.1/rA:59O1OO1O1CCCCCCCCCCC3CCCCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8;s7;s9s11;s5;s10;s1s6s14;s9;s8;s5;s13;s2s16s19;s10;s10;s17s21;s3s21;s24;s2s4;s26;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s22;s22;s22;s23;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21543.inp" -scrdir="/scratch/" chk=000247023-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 000247023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000581 0.000136 0.156800 0.022528 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.908569e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2645.6374200489 334 776 334 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F C23H32O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:25,27,18,22,12,11,23,17,19,13,16,14,24,26,9,20,7,21,8,15,6,5,10,3,4,1,2/CRV:7.3,13.3,14.3,18.3,20.3,24.1,25.1,26.1/rA:59O1OO1O1CCCCCCCCCCC3CCCCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8;s7;s9s11;s5;s10;s1s6s14;s9;s8;s5;s13;s2s16s19;s10;s10;s17s21;s3s21;s24;s2s4;s26;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s22;s22;s22;s23;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3523022 0.0938353 0.0913254 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 128934 LenC2= 21665 LenP2D= 66582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 7.26D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 316 316 318 319 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1194.34600014637 -1194.55056234152 -0.204562195149 -1194.65246193229 -0.101899590771 -1193.76271018995 0.889751742347 -1194.91444341271 -1.151733222765 -1194.97498650807 -0.060543095358 -1194.98270032216 -0.007713814093 -1194.98317413747 -0.000473815308 -1194.98326346721 -0.000089329743 -1194.98328627280 -0.000022805586 -1194.98375501696 -0.000468744158 -1194.98377073035 -0.000015713387 -1194.98376729320 0.000003437144 -1194.98377107899 -0.000003785788 -1194.98377121740 -0.000000138415 -1194.98377122155 -0.000000004150 -1194.98377122188 -0.000000000327 -1194.98377122196 -0.000000000078 -1194.98377122210 -0.000000000141 -1194.98377122 19 1.188947281382e+03 -8.075295414170e+03 3.045726941517e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357904 IEndB= 357904 NGot= 939524096 MDV= 939294723 LenX= 939294723 LenY= 939182726 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523168 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= 730000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 3.74D+02 1.07D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 1.06D+02 1.85D+00. 177 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 1.94D-01 3.02D-02. 177 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 5.01D-05 6.13D-04. 93 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 4.45D-09 7.57D-06. 4 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 4.78D-13 6.23D-08. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 1.37D-15 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 808 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.322 -6.065 221.865 -9.912 -10.605 233.588 400.179 -9.084 400.567 -41.112 -49.157 485.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15211.300S 2018-01-29T03:24:13.000+01:00 -18.79868 -18.75656 -18.75474 -18.75366 -10.02568 -9.99447 -9.98792 -9.95278 -9.93295 -9.92981 -9.92448 -9.91796 -9.91556 -9.91518 -9.91423 -9.91402 -9.90548 -9.90383 -9.90323 -9.89993 -9.89809 -9.89492 -9.89404 -9.89332 -9.88780 -9.88468 -9.87425 -0.99940 -0.95058 -0.94905 -0.92275 -0.80957 -0.78005 -0.74208 -0.71937 -0.70635 -0.69791 -0.68752 -0.67378 -0.65727 -0.64552 -0.63611 -0.61271 -0.60579 -0.57881 -0.55251 -0.54489 -0.54087 -0.52729 -0.50358 -0.49919 -0.48137 -0.46769 -0.46372 -0.43920 -0.43503 -0.42730 -0.42408 -0.42220 -0.41304 -0.40499 -0.40332 -0.40034 -0.39436 -0.39337 -0.38904 -0.38004 -0.37829 -0.37175 -0.36976 -0.36743 -0.36095 -0.35828 -0.35323 -0.34812 -0.34598 -0.34052 -0.33700 -0.33425 -0.32924 -0.32698 -0.32042 -0.31648 -0.31441 -0.30880 -0.30657 -0.30398 -0.30164 -0.29809 -0.28961 -0.28494 -0.28242 -0.27135 -0.26640 -0.25712 -0.25653 -0.24223 -0.23715 -0.22140 -0.20439 -0.19119 -0.10204 -0.06860 -0.04079 0.00646 0.05234 0.06272 0.06670 0.07626 0.07869 0.08280 0.08926 0.09440 0.09694 0.10584 0.10746 0.11066 0.11352 0.11932 0.12238 0.12620 0.12830 0.12886 0.13098 0.13556 0.13727 0.13915 0.14072 0.14514 0.14772 0.14892 0.15444 0.15643 0.16270 0.16634 0.16880 0.17032 0.17327 0.17416 0.17825 0.17982 0.18729 0.18862 0.19517 0.19993 0.20030 0.20449 0.20603 0.20781 0.21495 0.21842 0.22166 0.22319 0.22943 0.23723 0.23783 0.24335 0.24463 0.24559 0.25083 0.25217 0.25873 0.25952 0.26138 0.26581 0.27304 0.27784 0.27894 0.29199 0.29563 0.30231 0.30707 0.31538 0.31843 0.32378 0.32852 0.33428 0.33707 0.34501 0.34922 0.35031 0.35996 0.36458 0.36698 0.37421 0.38128 0.38511 0.38705 0.39684 0.40278 0.40568 0.41194 0.42281 0.42791 0.43608 0.44195 0.44810 0.45256 0.45574 0.46119 0.46558 0.47301 0.47927 0.48612 0.49223 0.49976 0.50161 0.51026 0.51285 0.52066 0.52631 0.53128 0.53825 0.54765 0.55510 0.55706 0.56173 0.57453 0.58249 0.58410 0.60015 0.60411 0.60851 0.62998 0.63078 0.63693 0.64665 0.65799 0.68752 0.70159 0.71650 0.72170 0.74312 0.75329 0.77529 0.79385 0.80260 0.81040 0.82042 0.84541 0.85273 0.85932 0.86929 0.87177 0.87537 0.87970 0.88778 0.89479 0.90335 0.90741 0.91584 0.92907 0.93656 0.95544 0.96601 0.97264 0.98040 0.99702 1.00628 1.01485 1.03090 1.04160 1.04654 1.05500 1.05798 1.06841 1.07370 1.07493 1.08340 1.09324 1.10302 1.10791 1.12803 1.13550 1.14139 1.15322 1.16249 1.16903 1.17947 1.18919 1.19536 1.19709 1.20855 1.21661 1.22617 1.23640 1.24072 1.26202 1.27288 1.28475 1.29846 1.30592 1.32373 1.36584 1.37542 1.40631 1.44506 1.44798 1.46100 1.48146 1.51123 1.58173 1.64548 1.65602 1.68135 1.74919 1.78408 22.36755 22.37909 22.47871 22.51979 22.54943 22.57149 22.60273 22.60421 22.60709 22.61202 22.62773 22.64156 22.66287 22.66641 22.67817 22.68203 22.69671 22.70473 22.71859 22.73560 22.74926 22.75471 22.76450 41.52797 41.53887 41.54612 41.56835 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.193285 -0.274110 -0.222116 -0.252524 0.324221 -0.262977 -0.139582 -0.167167 -0.055817 0.230761 -0.497725 -0.497299 -0.508210 -0.642372 0.117133 -0.541956 -0.576694 -0.810099 -0.480554 0.023204 0.305852 -0.804385 -0.353991 0.084014 -0.777668 0.288478 -0.768884 0.231405 0.253875 0.228975 0.202125 0.213494 0.213300 0.204885 0.215626 0.265410 0.194004 0.228727 0.291254 0.219719 0.236927 0.235251 0.236454 0.264539 0.207218 0.208568 0.213730 0.213953 0.235266 0.258705 0.241724 0.219327 0.244614 0.237378 0.234822 0.260405 0.251681 0.246805 0.243587 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C C C C C C C C C C C C C C C -0.193285 -0.274110 -0.222116 -0.252524 0.324221 -0.031572 0.114293 0.061808 0.146308 0.230761 -0.070932 -0.076789 -0.048796 -0.122391 0.117133 -0.085310 -0.104989 -0.129774 -0.052871 0.258471 0.305852 -0.084628 -0.109377 0.084014 -0.045063 0.288478 -0.026812 0.00000 6.35559862e-01 -1.41151401e+00 1.68973533e+00 2.87322013e+02 -6.06484705e+00 2.21865003e+02 -9.91156766e+00 -1.06049974e+01 2.33588371e+02 -17.3629 -4.3161 -0.0005 0.0005 0.0009 4.0092 15.3043 22.2347 41.4423 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1176 22.1548 41.4034 48.3062 55.7993 63.3738 85.5065 94.6889 103.9095 108.9902 113.1119 152.9570 160.4359 193.9801 204.2946 214.8606 218.1532 225.6579 238.0638 246.4846 254.7444 274.5400 284.7564 297.0125 302.0529 309.3060 321.6185 339.7811 360.2931 391.4477 402.8234 430.3591 435.8881 448.7602 456.3135 458.6858 467.5042 480.1115 506.6252 537.1432 559.2979 571.3461 576.8422 590.8806 614.2101 630.0354 641.0157 662.3474 670.9809 727.2715 750.9180 778.2756 808.7133 828.5074 830.7600 837.9968 851.2194 884.1156 893.7773 896.8962 915.1182 921.5408 929.4187 944.0279 948.5000 963.4119 965.9626 976.0068 984.5188 988.5696 999.0388 1014.6622 1024.2245 1026.1416 1031.8435 1035.4764 1045.2692 1046.8126 1050.7949 1077.5477 1093.2034 1099.1043 1112.8573 1126.1664 1129.0677 1143.4056 1151.0440 1165.1526 1166.2221 1184.1104 1193.2805 1199.6127 1200.6491 1219.8702 1222.2676 1236.3276 1246.7315 1253.8647 1254.4529 1257.6729 1273.1915 1278.6618 1286.1831 1297.9000 1306.1330 1312.5129 1318.3368 1327.0409 1329.3698 1335.8285 1341.7997 1349.2687 1351.9563 1357.2447 1362.6181 1369.1053 1372.7908 1384.0311 1388.5748 1389.9811 1446.9840 1450.7560 1454.1541 1456.1390 1459.1471 1459.7422 1465.7228 1468.7835 1470.6579 1472.4617 1473.9838 1476.3097 1485.2581 1487.7865 1494.7997 1572.9621 1597.3786 1613.4089 1635.6514 2920.3242 2923.7570 2951.7177 2957.6258 2962.0487 2966.9220 2975.7800 2979.9039 2982.5556 2983.3130 2986.4835 2986.8120 2991.5372 2993.7147 3006.9618 3011.9968 3018.7587 3034.9624 3040.0180 3049.7881 3057.3274 3063.6043 3073.2312 3073.8791 3076.6479 3085.7466 3093.2941 3094.8649 3097.5963 3121.2369 3137.3961 3149.8903 1.1020 5.2257 7.7991 4.0564 4.5393 3.5241 3.2359 4.6770 1.1244 5.7383 4.3389 3.4278 2.6930 3.1449 1.8496 1.5455 1.7531 2.1999 3.0523 2.9950 2.8518 3.1338 3.1935 2.7378 2.8627 2.5614 3.6209 2.7722 2.7281 3.2370 2.7726 3.1202 3.3565 2.8051 2.8227 3.2736 2.4392 3.6693 3.0594 3.1112 3.5821 2.8426 3.3582 3.5008 3.1932 4.0402 3.2434 3.5051 2.8675 3.6615 2.3177 2.4551 2.0291 2.4428 1.3406 4.5770 2.9459 2.4897 2.4870 2.0438 1.8184 2.0876 2.5579 2.3017 1.7425 1.8929 2.3433 1.9293 2.0322 2.2714 1.8229 2.0857 1.8237 1.7472 1.7980 1.7903 1.8385 1.7688 2.2653 2.1214 1.8756 1.8506 1.4768 1.6978 2.4976 2.2477 1.5096 1.9448 2.0874 2.3492 2.1251 2.5342 3.1810 1.8234 1.6590 1.7947 1.9572 1.5225 1.3445 1.4097 1.3451 1.3805 1.5313 1.4585 1.3217 1.4156 1.3846 1.4367 1.4296 2.4298 1.7006 1.4351 1.4748 1.4038 1.5030 1.3222 1.4666 1.2369 1.2093 1.2129 1.0985 1.0832 1.1000 1.0694 1.0464 1.0506 1.0784 1.0598 1.0755 1.0859 1.0831 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