Gaussian 09 GINC-KIMIK2032 CBGUSER 000242481 EM64L-G09RevD.01 17-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 344.23239999999976 0 1 AuxInfo=1/0/N:21,17,27,19,16,23,14,20,11,24,13,26,18,25,8,9,7,22,15,12,6,10,4,5,3,1,2/CRV:10.3,13.3,14.3,18.3,24.1,25.1/rA:59OOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s9;s7;s9s11;s2s10s13;s8;s6;s12;s16s18;s12;s12;s3s10;s20;s18;s5s23s24;s4s22;s2;s7;s8;s9;s11;s11;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s24;s26;s26;s27;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26103.inp" -scrdir="/scratch/" chk=000242481.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 000242481 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 16 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 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 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 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 24 24 26 26 27 27 27 10 50 15 27 22 26 59 25 7 10 11 17 8 13 28 9 16 29 12 14 30 15 22 14 31 32 18 20 21 15 33 34 35 36 37 19 38 39 40 41 42 19 24 43 44 23 45 46 47 48 49 26 25 51 52 25 53 54 55 56 57 58 1.4391 0.9889 1.4429 1.4412 1.2097 1.4256 0.9914 1.2133 1.5623 1.5651 1.5348 1.5323 1.5343 1.5381 1.1225 1.5552 1.5365 1.1165 1.5647 1.5451 1.1198 1.5675 1.5411 1.5371 1.1084 1.1099 1.5301 1.5543 1.5389 1.5474 1.1053 1.0998 1.1089 1.1073 1.1087 1.5302 1.1066 1.1078 1.095 1.0996 1.0999 1.504 1.3431 1.1124 1.1103 1.5261 1.1093 1.1072 1.0964 1.0958 1.0958 1.5176 1.5162 1.1092 1.1093 1.4758 1.0916 1.1098 1.1128 1.0979 1.0941 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 15 26 7 7 7 10 10 11 6 6 6 8 8 13 7 7 7 9 9 16 8 8 8 12 12 14 1 1 1 6 6 15 6 6 6 14 14 31 9 9 9 18 18 20 7 7 7 15 15 33 9 9 9 11 11 35 2 2 2 10 10 13 8 8 8 19 19 38 6 6 6 40 40 41 12 12 19 16 16 16 18 18 43 12 12 12 23 23 45 12 12 12 47 47 48 3 3 10 20 20 20 25 25 51 18 18 25 5 5 23 4 4 4 22 22 54 2 2 2 56 56 57 1 2 4 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 50 27 59 10 11 17 11 17 17 8 13 28 13 28 28 9 16 29 16 29 29 12 14 30 14 30 30 6 15 22 15 22 22 14 31 32 31 32 32 18 20 21 20 21 21 15 33 34 33 34 34 11 35 36 35 36 36 10 13 37 13 37 37 19 38 39 38 39 39 40 41 42 41 42 42 19 24 24 18 43 44 43 44 44 23 45 46 45 46 46 47 48 49 48 49 49 10 26 26 25 51 52 51 52 52 25 53 53 23 24 24 22 54 55 54 55 55 56 57 58 57 58 58 110.5007 114.2485 110.1302 100.311 108.3116 113.4014 115.3776 108.2669 110.8802 110.8789 103.7883 107.9957 119.0895 107.5963 106.9987 107.8728 111.0172 109.6778 109.8178 109.3254 109.1053 111.596 111.656 107.2347 111.4797 106.9123 107.6706 113.0752 102.8961 103.6727 104.1455 116.2115 116.3056 110.1601 110.4728 109.9904 110.4537 109.7062 105.9769 110.0695 107.7212 112.0352 109.9449 107.0135 110.0636 104.3163 111.5406 112.068 110.1989 111.885 106.9068 113.9278 109.7092 109.6094 108.7937 108.7502 105.721 105.4266 110.515 110.3742 106.8829 110.3283 112.9876 110.9214 110.1433 110.4058 109.6628 109.7847 105.7959 111.7094 111.9242 111.0326 107.412 107.5594 106.953 117.1282 122.7696 119.9905 112.6002 110.1544 109.4007 108.3199 111.0219 105.0699 113.3304 109.3721 109.7141 108.8991 109.3856 105.8654 111.3518 111.6531 111.5393 107.5759 107.1556 107.3257 122.9712 120.7392 116.2085 111.2673 110.6606 111.1666 109.7898 108.6174 105.1439 123.9425 122.2251 113.8312 121.4054 122.5528 116.0194 111.6377 104.6503 108.5803 111.9636 110.2273 109.597 102.5106 110.562 110.5775 110.901 110.6614 111.3127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 50 50 27 27 27 15 15 15 59 59 59 10 10 10 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 11 11 11 6 6 6 13 13 13 28 28 28 6 6 6 8 8 8 28 28 28 7 7 7 16 16 16 29 29 29 7 7 7 9 9 9 29 29 29 8 8 8 14 14 14 30 30 30 8 8 8 12 12 12 30 30 30 1 1 1 6 6 6 22 22 22 1 1 6 6 15 15 6 6 6 31 31 31 32 32 32 9 9 20 20 21 21 9 9 9 18 18 18 21 21 21 9 9 9 18 18 18 20 20 20 7 7 7 33 33 33 34 34 34 8 8 8 38 38 38 39 39 39 12 12 12 24 24 24 12 12 19 19 12 12 12 45 45 45 46 46 46 3 3 3 10 10 10 20 20 51 51 52 52 18 18 53 53 1 1 1 2 2 2 2 2 2 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 10 10 10 15 15 15 27 27 27 26 26 26 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 25 6 15 22 10 13 37 56 57 58 22 54 55 8 13 28 8 13 28 8 13 28 1 15 22 1 15 22 1 15 22 14 31 32 14 31 32 14 31 32 40 41 42 40 41 42 40 41 42 9 16 29 9 16 29 9 16 29 15 33 34 15 33 34 15 33 34 12 14 30 12 14 30 12 14 30 19 38 39 19 38 39 19 38 39 18 20 21 18 20 21 18 20 21 11 35 36 11 35 36 11 35 36 2 13 37 2 13 37 2 13 37 3 26 3 26 3 26 9 35 36 9 35 36 9 35 36 19 24 19 24 19 24 23 45 46 23 45 46 23 45 46 47 48 49 47 48 49 47 48 49 2 10 37 2 10 37 2 10 37 18 43 44 18 43 44 18 43 44 16 43 44 16 43 44 25 53 25 53 25 51 52 25 51 52 25 51 52 4 54 55 4 54 55 5 24 5 24 5 24 5 23 5 23 36.9299 148.6488 -89.7782 -162.7507 82.1034 -43.6127 -179.6626 62.0736 -61.6698 26.7847 148.0897 -94.9346 174.5466 45.5413 -67.8012 -64.1842 166.8105 53.468 59.3404 -69.6648 176.9927 73.2842 -37.6655 -166.9724 -42.8036 -153.7533 76.9399 -167.6927 81.3576 -47.9492 57.3744 -64.9304 178.4247 168.8225 46.5177 -70.1271 -67.6555 170.0396 53.3948 -53.8784 66.6152 -173.9443 -164.2575 -43.7638 75.6766 68.2281 -171.2783 -51.8379 61.807 -177.8282 -57.1791 -177.9199 -57.5551 63.094 -56.0887 64.2761 -175.0748 -35.528 83.4084 -156.7639 -159.3403 -40.4039 79.4238 78.5305 -162.5331 -42.7054 179.9138 -54.5724 63.1459 58.7983 -175.6879 -57.9696 -60.8758 64.638 -177.6437 -177.9513 60.4525 -56.023 -58.7464 179.6574 63.1819 61.0619 -60.5343 -177.0098 -51.1862 -171.0543 67.7563 -176.7975 63.3344 -57.855 65.7772 -54.0909 -175.2803 51.8198 -70.4116 173.9199 177.3979 55.1664 -60.502 -65.6362 172.1323 56.4639 141.0728 -101.3028 21.9043 -100.7398 16.8846 140.0917 28.5103 146.1347 -90.6582 107.5817 -69.1615 -17.1243 166.1325 -140.302 42.9548 -53.0823 69.6513 -175.6546 69.2338 -168.0325 -53.3385 -174.3025 -51.5688 63.1253 46.5971 -137.2521 165.1074 -18.7418 -75.3749 100.776 166.413 44.7069 -71.0032 46.466 -75.24 169.0498 -71.1739 167.1201 51.4099 -173.8695 -53.6021 66.4751 -53.1396 67.1278 -172.795 66.3017 -173.4309 -53.3537 125.5599 11.3317 -110.2095 5.7153 -108.5129 129.9459 -113.0828 132.6891 11.1478 52.8293 -68.1984 176.7848 174.7068 53.6791 -61.3377 -69.4611 169.5112 54.4944 -48.037 74.0335 -171.0908 135.6998 -102.2297 12.6459 -0.8014 179.6222 175.2432 -4.3332 -55.1866 -177.5343 66.0164 66.7837 -55.564 -172.0133 -177.9523 59.7 -56.7493 -12.472 -129.4317 108.2909 164.3492 47.3894 -74.8879 -147.2262 34.4547 -24.3768 157.3041 90.0913 -88.2278 174.5825 -7.1196 -5.8092 172.4887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 21826 LenP2D= 67494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.86D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00249 0.00301 0.00338 0.00397 0.00461 0.00499 0.00515 0.00597 0.00627 0.00717 0.00867 0.01030 0.01084 0.01148 0.01169 0.01179 0.01514 0.01775 0.01992 0.02234 0.02323 0.02726 0.02834 0.03063 0.03256 0.03308 0.03488 0.03732 0.03907 0.04210 0.04271 0.04323 0.04484 0.04624 0.04675 0.04701 0.04752 0.04821 0.04866 0.04929 0.05055 0.05157 0.05337 0.05401 0.05425 0.05491 0.05545 0.05609 0.05670 0.05728 0.05868 0.05982 0.06090 0.06279 0.06643 0.06842 0.06966 0.07492 0.07494 0.07662 0.07723 0.07959 0.08058 0.08102 0.08394 0.08532 0.08605 0.08760 0.09193 0.09367 0.09449 0.10038 0.10521 0.10757 0.10986 0.11418 0.11552 0.11673 0.12456 0.13506 0.13509 0.13872 0.14631 0.15445 0.15533 0.15975 0.15995 0.15998 0.16000 0.16001 0.16006 0.16029 0.16041 0.16105 0.16181 0.16842 0.17014 0.17665 0.18735 0.19131 0.19413 0.19955 0.20852 0.21791 0.22444 0.22723 0.24011 0.24904 0.25107 0.25393 0.25551 0.26258 0.26669 0.26921 0.27013 0.27384 0.27779 0.28026 0.28309 0.28634 0.28684 0.28811 0.28908 0.28935 0.29480 0.29835 0.30397 0.30933 0.31197 0.31478 0.31585 0.31714 0.32152 0.32355 0.32506 0.32579 0.32606 0.32676 0.32684 0.32692 0.32719 0.32758 0.32809 0.32860 0.32898 0.32932 0.32980 0.33076 0.33259 0.33677 0.33779 0.33923 0.33962 0.34086 0.34101 0.34153 0.34325 0.34388 0.34465 0.34622 0.34759 0.39132 0.39538 0.40435 0.43025 0.49468 0.50119 0.54795 0.82874 0.99158 RFO step: Lambda=-3.60665843D-07. 1 2 0.00071949 0.00000068 0.00000056 0.00000013 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 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 2.82967 1.87632 2.78180 2.76899 2.39149 2.74080 1.88791 2.39912 2.95501 2.96284 2.92410 2.94094 2.91304 2.92629 2.10169 2.95386 2.91859 2.09866 2.99912 2.94088 2.10815 2.96296 2.91383 2.93711 2.10189 2.08836 2.91069 2.95077 2.95259 2.95469 2.09249 2.08433 2.09026 2.08904 2.09802 2.92351 2.09155 2.09713 2.08382 2.08567 2.08329 2.86778 2.59313 2.10029 2.08866 2.91531 2.09595 2.08914 2.08714 2.08626 2.08640 2.88345 2.88630 2.08681 2.09641 2.79025 2.07512 2.09092 2.09613 2.08056 2.09828 2.09492 1.89241 1.96317 1.86358 1.73795 1.88554 1.97255 2.04138 1.89198 1.92904 1.98460 1.81484 1.84951 2.07315 1.86188 1.86573 1.89654 1.94449 1.90540 1.92106 1.91126 1.88490 1.97960 1.95593 1.84107 1.96907 1.84089 1.86453 1.95167 1.79223 1.80256 1.82295 2.04397 2.03689 1.92744 1.92587 1.93315 1.87893 1.91659 1.88052 1.89857 1.89505 1.94876 1.91796 1.88750 1.91594 1.82525 1.92697 1.96810 1.89815 1.95620 1.88816 1.97721 1.92159 1.91402 1.89889 1.88989 1.85820 1.90483 1.97017 1.90696 1.84881 1.88234 1.94762 1.94419 1.92609 1.90553 1.90701 1.91125 1.86817 1.94641 1.95191 1.91407 1.88343 1.88731 1.87825 2.04387 2.14179 2.09703 1.96452 1.88731 1.93304 1.89775 1.91857 1.85900 1.99077 1.89244 1.91249 1.89260 1.90436 1.86712 1.93174 1.95581 1.93409 1.87543 1.88090 1.88300 2.13065 2.07178 2.07555 1.94672 1.94650 1.93002 1.89844 1.87879 1.86001 2.16615 2.09999 2.01594 2.13288 2.12563 2.02363 1.94947 1.91120 1.93834 1.90777 1.86622 1.88937 1.85205 1.93838 1.94917 1.91386 1.90850 1.90120 0.97364 2.91873 -1.23927 -2.96371 1.26867 -0.90932 3.09714 1.01832 -1.10777 0.17623 2.29203 -1.90547 3.08103 0.80096 -1.16269 -1.06270 2.94041 0.97676 1.07730 -1.20277 3.11676 1.21416 -0.71151 -2.99418 -0.81008 -2.73575 1.26476 -3.00433 1.35319 -0.92948 0.99239 -1.08286 3.11950 2.93352 0.85827 -1.22255 -1.17400 3.03394 0.95312 -0.90973 1.20113 -2.99980 -2.81880 -0.70794 1.37430 1.20583 -2.96649 -0.88424 1.00905 3.12844 -1.07452 -3.13009 -1.01070 1.06953 -1.02319 1.09620 -3.10676 -0.58401 1.45495 -2.71387 -2.81034 -0.77138 1.34299 1.36790 -2.87632 -0.76196 3.12246 -0.90621 1.11628 0.98878 -3.03989 -1.01740 -1.08083 1.17368 -3.08701 -3.08607 1.07560 -0.97314 -0.98101 -3.10253 1.13192 1.10472 -1.01679 -3.06554 -0.88409 -2.97089 1.19757 -3.13190 1.06449 -1.05023 1.12220 -0.96461 -3.07932 0.91657 -1.21406 3.03009 -3.10662 1.04594 -0.99309 -1.09166 3.06090 1.02187 2.48839 -1.66884 0.41856 -1.75557 0.37038 2.45778 0.53125 2.65720 -1.53858 1.84782 -1.18283 -0.30525 2.94729 -2.48413 0.76840 -0.96146 1.18179 -3.08853 1.14211 -2.99783 -0.98496 -3.09831 -0.95506 1.05781 0.83331 -2.34211 2.90579 -0.26964 -1.28623 1.82153 2.85740 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0.00115 0.00088 0.00000 0.00001 -0.00010 0.00040 0.00041 0.00030 -0.00003 -0.00003 -0.00014 0.00043 0.00080 0.00039 0.00077 0.00047 0.00085 -0.00045 -0.00049 -0.00044 -0.00040 -0.00043 -0.00038 -0.00060 -0.00064 -0.00059 0.00007 0.00022 0.00018 0.00003 0.00018 0.00014 0.00020 0.00035 0.00031 -0.00024 0.00017 -0.00025 -0.00056 -0.00015 -0.00056 -0.00059 -0.00017 -0.00059 0.00059 0.00051 0.00072 0.00043 0.00035 0.00056 0.00049 0.00042 0.00063 -0.00077 -0.00087 -0.00079 -0.00114 -0.00123 -0.00116 -0.00117 -0.00039 -0.00079 -0.00001 0.00026 0.00030 0.00062 0.00042 0.00045 0.00077 0.00022 0.00025 0.00057 0.00028 0.00037 0.00022 0.00057 0.00065 0.00050 -0.00025 -0.00044 -0.00033 -0.00053 -0.00036 -0.00056 0.00078 0.00096 0.00003 0.00021 2.83012 1.87631 2.78197 2.76904 2.39141 2.74071 1.88789 2.39925 2.95488 2.96283 2.92400 2.94125 2.91313 2.92646 2.10168 2.95394 2.91874 2.09858 2.99917 2.94087 2.10814 2.96304 2.91358 2.93719 2.10197 2.08840 2.91063 2.95075 2.95268 2.95475 2.09239 2.08438 2.09024 2.08904 2.09794 2.92364 2.09157 2.09708 2.08374 2.08564 2.08325 2.86766 2.59323 2.10027 2.08867 2.91546 2.09596 2.08914 2.08711 2.08623 2.08637 2.88363 2.88623 2.08679 2.09641 2.79008 2.07507 2.09089 2.09613 2.08055 2.09823 2.09483 1.89224 1.96363 1.86369 1.73824 1.88568 1.97222 2.04143 1.89217 1.92873 1.98444 1.81481 1.84969 2.07333 1.86179 1.86565 1.89651 1.94442 1.90553 1.92101 1.91140 1.88479 1.97964 1.95585 1.84105 1.96904 1.84097 1.86456 1.95179 1.79191 1.80239 1.82297 2.04438 2.03675 1.92745 1.92631 1.93319 1.87868 1.91655 1.88029 1.89849 1.89502 1.94868 1.91805 1.88765 1.91589 1.82532 1.92714 1.96782 1.89832 1.95612 1.88813 1.97709 1.92170 1.91414 1.89881 1.88991 1.85813 1.90447 1.97018 1.90692 1.84885 1.88265 1.94768 1.94401 1.92599 1.90568 1.90715 1.91127 1.86815 1.94638 1.95172 1.91400 1.88363 1.88748 1.87819 2.04376 2.14190 2.09704 1.96435 1.88721 1.93304 1.89795 1.91877 1.85887 1.99071 1.89261 1.91255 1.89256 1.90437 1.86697 1.93172 1.95578 1.93402 1.87557 1.88085 1.88302 2.13085 2.07155 2.07561 1.94684 1.94639 1.92990 1.89841 1.87907 1.85987 2.16598 2.10003 2.01604 2.13262 2.12576 2.02377 1.94948 1.91106 1.93817 1.90790 1.86642 1.88935 1.85185 1.93839 1.94918 1.91383 1.90857 1.90133 0.97059 2.91559 -1.24276 -2.96362 1.26895 -0.90909 3.09664 1.01796 -1.10830 0.17288 2.28876 -1.90896 3.08080 0.80062 -1.16300 -1.06268 2.94033 0.97671 1.07682 -1.20336 3.11620 1.21425 -0.71111 -2.99393 -0.81037 -2.73573 1.26464 -3.00440 1.35343 -0.92939 0.99238 -1.08285 3.11948 2.93399 0.85876 -1.22209 -1.17350 3.03446 0.95361 -0.90907 1.20189 -2.99929 -2.81844 -0.70748 1.37453 1.20622 -2.96601 -0.88399 1.00919 3.12845 -1.07460 -3.12999 -1.01072 1.06941 -1.02314 1.09613 -3.10692 -0.58387 1.45540 -2.71352 -2.81009 -0.77082 1.34344 1.36820 -2.87571 -0.76144 3.12219 -0.90656 1.11591 0.98865 -3.04010 -1.01763 -1.08088 1.17355 -3.08717 -3.08608 1.07560 -0.97314 -0.98114 -3.10264 1.13180 1.10466 -1.01684 -3.06558 -0.88407 -2.97092 1.19769 -3.13178 1.06456 -1.05002 1.12226 -0.96459 -3.07917 0.91678 -1.21376 3.03035 -3.10645 1.04621 -0.99288 -1.09139 3.06126 1.02218 2.48813 -1.66927 0.41837 -1.75583 0.36996 2.45759 0.53146 2.65725 -1.53830 1.84953 -1.18139 -0.30380 2.94846 -2.48298 0.76928 -0.96146 1.18180 -3.08863 1.14251 -2.99742 -0.98467 -3.09834 -0.95509 1.05767 0.83374 -2.34131 2.90618 -0.26887 -1.28575 1.82238 2.85695 0.74640 -1.28572 0.78237 -1.32818 2.92288 -1.29161 2.88103 0.84891 -3.06754 -0.97427 1.13006 -0.97937 1.11390 -3.06496 1.11324 -3.07668 -0.97235 2.21194 0.12886 -1.91559 0.15288 -1.93020 2.30854 -1.93394 2.26616 0.22171 0.92200 -1.17479 3.07779 3.05441 0.95763 -1.07298 -1.18768 2.99872 0.96811 -0.87602 1.21456 -3.03973 2.29813 -1.89448 0.13441 -0.08714 3.10789 3.02000 -0.06815 -0.95323 -3.07976 1.13730 1.15735 -0.96918 -3.03531 -3.09820 1.05845 -1.00768 -0.12154 -2.23925 2.00227 2.91318 0.79547 -1.24619 -2.61307 0.57670 -0.45904 2.73073 1.54983 -1.54359 3.11746 -0.07211 -0.07525 3.01838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000021 0.004858 0.000719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.393572e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 24 24 26 26 27 27 27 10 50 15 27 22 26 59 25 7 10 11 17 8 13 28 9 16 29 12 14 30 15 22 14 31 32 18 20 21 15 33 34 35 36 37 19 38 39 40 41 42 19 24 43 44 23 45 46 47 48 49 26 25 51 52 25 53 54 55 56 57 58 1.4974 0.9929 1.4721 1.4653 1.2655 1.4504 0.999 1.2696 1.5637 1.5679 1.5474 1.5563 1.5415 1.5485 1.1122 1.5631 1.5445 1.1106 1.5871 1.5562 1.1156 1.5679 1.5419 1.5543 1.1123 1.1051 1.5403 1.5615 1.5624 1.5636 1.1073 1.103 1.1061 1.1055 1.1102 1.5471 1.1068 1.1098 1.1027 1.1037 1.1024 1.5176 1.3722 1.1114 1.1053 1.5427 1.1091 1.1055 1.1045 1.104 1.1041 1.5259 1.5274 1.1043 1.1094 1.4765 1.0981 1.1065 1.1092 1.101 1.1104 1.1086 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 10 15 26 7 7 7 10 10 11 6 6 6 8 8 13 7 7 7 9 9 16 8 8 8 12 12 14 1 1 1 6 6 15 6 6 6 14 14 31 9 9 9 18 18 20 7 7 7 15 15 33 9 9 9 11 11 35 2 2 2 10 10 13 8 8 8 19 19 38 6 6 6 40 40 41 12 12 19 16 16 16 18 18 43 12 12 12 23 23 45 12 12 12 47 47 48 3 3 10 20 20 20 25 25 51 18 18 25 5 5 23 4 4 4 22 22 54 2 2 2 56 56 57 1 2 4 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 50 27 59 10 11 17 11 17 17 8 13 28 13 28 28 9 16 29 16 29 29 12 14 30 14 30 30 6 15 22 15 22 22 14 31 32 31 32 32 18 20 21 20 21 21 15 33 34 33 34 34 11 35 36 35 36 36 10 13 37 13 37 37 19 38 39 38 39 39 40 41 42 41 42 42 19 24 24 18 43 44 43 44 44 23 45 46 45 46 46 47 48 49 48 49 49 10 26 26 25 51 52 51 52 52 25 53 53 23 24 24 22 54 55 54 55 55 56 57 58 57 58 58 108.4271 112.4813 106.7755 99.5773 108.0332 113.0185 116.9626 108.4024 110.5259 113.7093 103.9828 105.969 118.7827 106.6777 106.8982 108.6637 111.4108 109.1714 110.0688 109.5072 107.9967 113.4228 112.0664 105.4856 112.8196 105.4751 106.8297 111.8227 102.6871 103.279 104.4473 117.111 116.7049 110.4339 110.3441 110.7611 107.655 109.8126 107.7456 108.7798 108.5783 111.6556 109.891 108.1455 109.7753 104.579 110.407 112.764 108.7562 112.0819 108.1833 113.2856 110.0992 109.665 108.7981 108.2827 106.4669 109.1386 112.8825 109.2607 105.9291 107.8502 111.5906 111.3937 110.3571 109.1788 109.2637 109.5063 107.0385 111.5213 111.8364 109.6678 107.9128 108.1349 107.6158 117.105 122.7157 120.1509 112.5584 108.135 110.7552 108.7331 109.9262 106.5127 114.0627 108.4289 109.5773 108.4378 109.1118 106.9782 110.6803 112.0595 110.8149 107.4543 107.7674 107.8881 122.0774 118.704 118.9203 111.539 111.5264 110.5817 108.7725 107.6467 106.5708 124.1113 120.3206 115.5051 122.205 121.7895 115.9455 111.6962 109.5037 111.0587 109.3072 106.9263 108.2531 106.1147 111.0608 111.6794 109.6562 109.349 108.9308 -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 = -0.0001|-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 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 50 50 50 27 27 27 15 15 15 59 59 59 10 10 10 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 11 11 11 6 6 6 13 13 13 28 28 28 6 6 6 8 8 8 28 28 28 7 7 7 16 16 16 29 29 29 7 7 7 9 9 9 29 29 29 8 8 8 14 14 14 30 30 30 8 8 8 12 12 12 30 30 30 1 1 1 6 6 6 22 22 22 1 1 6 6 15 15 6 6 6 31 31 31 32 32 32 9 9 20 20 21 21 9 9 9 18 18 18 21 21 21 9 9 9 18 18 18 20 20 20 7 7 7 33 33 33 34 34 34 8 8 8 38 38 38 39 39 39 12 12 12 24 24 24 12 12 19 19 12 12 12 45 45 45 46 46 46 3 3 3 10 10 10 20 20 51 51 52 52 18 18 53 1 1 1 2 2 2 2 2 2 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 10 10 10 15 15 15 27 27 27 26 26 26 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 6 15 22 10 13 37 56 57 58 22 54 55 8 13 28 8 13 28 8 13 28 1 15 22 1 15 22 1 15 22 14 31 32 14 31 32 14 31 32 40 41 42 40 41 42 40 41 42 9 16 29 9 16 29 9 16 29 15 33 34 15 33 34 15 33 34 12 14 30 12 14 30 12 14 30 19 38 39 19 38 39 19 38 39 18 20 21 18 20 21 18 20 21 11 35 36 11 35 36 11 35 36 2 13 37 2 13 37 2 13 37 3 26 3 26 3 26 9 35 36 9 35 36 9 35 36 19 24 19 24 19 24 23 45 46 23 45 46 23 45 46 47 48 49 47 48 49 47 48 49 2 10 37 2 10 37 2 10 37 18 43 44 18 43 44 18 43 44 16 43 44 16 43 44 25 53 25 53 25 51 52 25 51 52 25 51 52 4 54 55 4 54 55 5 24 5 24 5 24 5 23 5 55.7852 167.231 -71.0047 -169.808 72.6894 -52.1001 177.4532 58.3457 -63.4704 10.097 131.3237 -109.1753 176.5301 45.8914 -66.6175 -60.888 168.4734 55.9644 61.725 -68.9136 178.5774 69.5664 -40.7663 -171.5539 -46.4141 -156.7468 72.4656 -172.1351 77.5321 -53.2554 56.8598 -62.0431 178.7343 168.0784 49.1755 -70.0471 -67.265 173.8321 54.6095 -52.1236 68.8198 -171.8761 -161.5056 -40.5622 78.7419 69.0891 -169.9675 -50.6634 57.8143 179.2466 -61.5652 -179.3411 -57.9088 61.2794 -58.6245 62.8078 -178.004 -33.4615 83.3624 -155.4933 -161.0207 -44.1969 76.9475 78.3749 -164.8012 -43.6569 178.9036 -51.9222 63.958 56.6531 -174.1728 -58.2926 -61.9271 67.247 -176.8728 -176.8186 61.6274 -55.7569 -56.2077 -177.7616 64.8541 63.2961 -58.2579 -175.6422 -50.6547 -170.2197 68.616 -179.4444 60.9905 -60.1738 64.2972 -55.2679 -176.4322 52.5154 -69.5608 173.6115 -177.9961 59.9277 -56.9 -62.5473 175.3765 58.5488 142.5743 -95.6177 23.9815 -100.5869 21.2211 140.8203 30.4385 152.2465 -88.1543 105.8721 -67.7714 -17.4894 168.8671 -142.3304 44.0261 -55.0876 67.7115 -176.9598 65.4378 -171.7631 -56.4343 -177.5199 -54.7209 60.6079 47.7454 -134.1932 166.4893 -15.4492 -73.6954 104.3661 163.717 42.7936 -73.6415 44.8492 -76.0743 167.4907 -73.969 165.1076 48.6725 -175.7611 -55.8344 64.7374 -56.1156 63.8112 -175.617 63.7725 -176.3008 -55.729 126.7489 7.3736 -109.7408 8.7916 -110.5837 132.3019 -110.7733 129.8515 12.737 52.7929 -67.3398 176.3031 174.9803 54.8476 -61.5094 -68.0772 171.7901 55.433 -50.1481 69.6387 -174.1185 131.7381 -108.4751 7.7677 -4.9259 178.0914 173.0784 -3.9043 -54.6312 -176.4744 65.1268 66.2873 -55.5559 -173.9547 -177.5266 60.6301 -57.7686 -6.98 -128.3206 114.7094 166.8802 45.5396 -71.4304 -149.7039 33.0677 -26.2823 156.4892 88.8192 -88.4093 178.5726 -4.1863 -4.313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.23239999999976 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0.00034 0.00010 0.00001 0.00004 0.00002 0.00012 0.00678 -0.00307 0.00000 0.00355 0.00389 -0.00281 -0.00316 0.00336 -0.00116 0.00104 0.00646 -0.01221 -0.00136 -0.01956 -0.01717 -0.00905 -0.02270 0.00242 0.00085 -0.00929 -0.01651 -0.02477 -0.00471 0.03613 0.04689 -0.01060 -0.04706 -0.03397 -0.00637 0.00462 -0.03955 0.03253 -0.01311 0.03090 0.01685 0.02643 0.07544 0.02058 0.00568 0.00917 -0.00176 -0.01857 -0.03008 -0.00971 0.02406 0.02501 -0.01570 0.01521 -0.00197 0.00207 0.00164 -0.00705 0.00600 0.00316 -0.00803 -0.00886 0.00580 -0.00767 -0.00037 -0.00758 0.00873 0.02497 0.01179 -0.01237 -0.03516 0.05733 -0.03996 -0.00834 0.00229 0.00146 -0.01018 0.03114 -0.08148 0.02123 0.00153 0.00214 -0.01084 -0.02260 -0.03758 0.14958 -0.53256 0.19183 0.15148 0.19010 0.26294 -0.07425 -0.19907 -0.00766 -0.07266 0.07116 -0.05435 0.46282 0.11690 0.20838 -0.34392 0.52911 -0.50441 -0.34233 0.40529 -0.38497 0.11148 0.04524 0.12338 0.33467 0.12678 -0.02442 -0.50309 -0.07837 0.13029 0.04463 0.11746 -0.06228 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-0.31615 -0.55019 -0.18242 -0.01885 0.12104 -0.11029 0.69570 0.32925 -0.17165 0.07012 -0.31066 0.00087 0.18217 0.00182 -0.04778 0.35248 -0.03121 -0.08639 -0.02867 0.11374 0.23306 0.07154 0.09029 0.05075 -0.12215 -0.19983 -0.05870 -0.08068 -0.06042 -0.09371 -0.07022 0.06162 -0.09184 -0.00583 -0.04675 -0.00150 -0.02002 0.03045 0.01094 0.07948 -0.00522 -0.09244 0.10529 0.12934 0.17011 -0.27059 0.05257 -0.18396 0.04961 -0.01125 0.00392 -0.00711 0.02786 0.03724 -0.00862 -0.01199 -0.00619 -0.01874 0.02283 -0.01587 0.00043 -0.02147 -0.00083 0.00728 -0.00149 -0.01307 -0.00019 0.00044 0.00802 -0.00146 -0.00181 -0.01982 0.01075 -0.00890 -0.00035 0.00001 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 -1.2443 -3.0987 -1.5513 3.6819 -232.6856 -151.8086 -162.7555 17.3783 -8.0414 0.9010 -50.2690 30.6080 19.6611 17.3783 -8.0414 0.9010 -198.1365 -15.4574 26.8464 5.4381 -102.9651 -101.8418 -2.0830 8.0346 12.4467 0.1397 -17827.6830 -2161.0097 -882.1139 358.8394 -342.6094 -58.8474 21.0436 -14.9630 25.2564 -2421.3916 -2390.4680 -498.6162 -91.2335 22.2603 -49.1589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.23239999999976 AuxInfo=1/0/N:21,17,27,19,16,23,14,20,11,24,13,26,18,25,8,9,7,22,15,12,6,10,4,5,3,1,2/CRV:10.3,13.3,14.3,18.3,24.1,25.1/rA:59OOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s9;s7;s9s11;s2s10s13;s8;s6;s12;s16s18;s12;s12;s3s10;s20;s18;s5s23s24;s4s22;s2;s7;s8;s9;s11;s11;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s24;s26;s26;s27;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4666045 0.0904883 0.0827545 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= 309 311 311 311 312 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 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= 21732 LenP2D= 67016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.01D-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= 311 311 313 313 313 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1231.42828986420 -1231.49530154220 -0.067011678002 -1231.88631975474 -0.391018212542 -1231.92118903275 -0.034869278009 -1232.00002732867 -0.078838295919 -1232.00462557408 -0.004598245414 -1232.00504229435 -0.000416720272 -1232.00515948994 -0.000117195588 -1232.00517174193 -0.000012251985 -1232.00489363639 0.000278105538 -1232.00490903338 -0.000015396990 -1232.00490550667 0.000003526706 -1232.00490984113 -0.000004334457 -1232.00490996571 -0.000000124577 -1232.00490997102 -0.000000005318 -1232.00490997139 -0.000000000361 -1232.00490997141 -0.000000000024 -1232.00490997144 -0.000000000027 -1232.00490997 18 1.227154218014e+03 -8.365183590838e+03 3.160322421543e+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. -4.89526601e-01 -1.21910305e+00 -6.10340894e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.002841096 0.005810324 0.029657875 -0.005253569 0.003794142 -0.010109832 0.006034425 0.063790362 -0.040915765 -0.018296865 0.017620053 -0.003391071 0.075790819 -0.006169123 0.031196874 -0.006582374 -0.000346509 0.011059694 0.000761189 0.003711968 -0.002848583 -0.001581144 -0.002240883 0.007554348 -0.001741084 -0.002405464 -0.002496518 0.005611002 -0.009309926 -0.010184799 -0.007799398 0.007951904 -0.004951440 0.004594450 0.004852830 0.009186766 0.006214577 -0.005749742 0.007682824 0.004124530 0.007728229 0.000128847 -0.000435611 0.006144351 -0.009176995 -0.005248496 -0.004277044 -0.003341592 -0.000417995 -0.001518394 -0.009879415 -0.017666508 -0.002203226 -0.004780862 0.004155781 -0.012452191 -0.001089031 -0.003815981 0.004743956 -0.001358919 -0.000858322 0.001529117 -0.006990257 -0.005744547 -0.067347053 0.036544993 0.001545831 0.011942516 -0.002298870 0.022468695 0.002748781 0.009160889 -0.061106909 0.006094551 -0.026402523 -0.011698743 -0.005226573 0.007986049 -0.002232417 0.005114953 -0.012003200 -0.000567605 0.000992425 -0.006371668 0.000170617 -0.001887291 0.005864065 -0.000631241 -0.001602930 -0.003631386 0.005517334 -0.000164479 0.003124953 0.001514237 -0.001183449 0.000389173 -0.001717191 0.002166676 -0.001456105 0.001003548 -0.002131593 0.002319298 -0.001471076 -0.000429957 0.002404320 -0.000933552 -0.000686351 -0.000030487 0.000641278 0.002406221 0.001507008 -0.000010162 -0.000559947 -0.001113129 0.000153200 0.002533601 0.001027221 0.003947824 -0.000313086 -0.002902088 -0.001630051 -0.002340492 -0.000393479 0.000112224 0.001364567 0.001179923 -0.003284057 0.000582576 0.000250127 0.001624480 0.003554436 -0.000845680 0.000048050 -0.001957491 0.000166247 0.000397999 -0.000994347 -0.000725804 0.004633134 -0.001107540 -0.001447594 -0.001790437 -0.003919523 -0.003208708 -0.001652990 0.004980122 -0.001434511 -0.001289738 0.002964320 0.000305098 0.000728893 -0.003775325 0.000396275 -0.000836999 -0.001745625 -0.000597700 -0.000190505 -0.005125741 0.000604239 0.006813632 -0.004317350 -0.003571279 0.008402439 0.000499823 0.003440137 -0.004066997 -0.008144585 -0.000376902 -0.005716131 -0.004706224 0.007598616 0.003486608 -0.010062056 0.000432398 0.002930797 0.000778704 -0.000842071 0.075790819 0.012692239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1232.02894567294 -1232.02897196418 -0.000026291233 -1232.02897174666 0.000000217512 -1232.02897220763 -0.000000460961 -1232.02897229118 -0.000000083552 -1232.02897231869 -0.000000027510 -1232.02897231986 -0.000000001174 -1232.02897232005 -0.000000000186 -1232.02897232009 -0.000000000047 -1232.02897232 9 1.225904864296e+03 -8.297978343758e+03 3.127395710892e+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 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 -18.791224 -18.783807 -18.782799 -18.751141 -18.740786 -10.006045 -9.983593 -9.976602 -9.969834 -9.952613 -9.946934 -9.934730 -9.934062 -9.925965 -9.915906 -9.912702 -9.912375 -9.909684 -9.908040 -9.907259 -9.905743 -9.905094 -9.904472 -9.903094 -9.902191 -9.899574 -9.883027 -0.984334 -0.957769 -0.947758 -0.932535 -0.918689 -0.803735 -0.784433 -0.739422 -0.732015 -0.706380 -0.696429 -0.679293 -0.668630 -0.656657 -0.637881 -0.625749 -0.618819 -0.605269 -0.580780 -0.563603 -0.549318 -0.544747 -0.524909 -0.501788 -0.499731 -0.497658 -0.472606 -0.463372 -0.452454 -0.445925 -0.433882 -0.433071 -0.427008 -0.420177 -0.418171 -0.415954 -0.409041 -0.403421 -0.399048 -0.393627 -0.386780 -0.376008 -0.373962 -0.370953 -0.369915 -0.365962 -0.360161 -0.354848 -0.352683 -0.351794 -0.344893 -0.341461 -0.333864 -0.330506 -0.325887 -0.322325 -0.319864 -0.318021 -0.310382 -0.303376 -0.302077 -0.299118 -0.288693 -0.285354 -0.283718 -0.279476 -0.277007 -0.268933 -0.258162 -0.255189 -0.231125 -0.225941 -0.220124 -0.209590 -0.187942 -0.091828 -0.087679 0.014103 0.015208 0.036740 0.048947 0.062881 0.065678 0.070308 0.073141 0.077579 0.080350 0.088145 0.094879 0.097160 0.100952 0.107755 0.110032 0.111115 0.115235 0.116975 0.121172 0.122383 0.125006 0.129517 0.131593 0.133786 0.137293 0.141318 0.143706 0.147361 0.150800 0.157703 0.162657 0.164635 0.166508 0.168459 0.170071 0.178144 0.179274 0.180454 0.187906 0.189487 0.195025 0.197583 0.199377 0.202262 0.205819 0.212021 0.213329 0.221260 0.224870 0.231662 0.233624 0.235625 0.239949 0.247575 0.252522 0.255579 0.262980 0.268228 0.272385 0.273932 0.281528 0.284967 0.292587 0.294734 0.301554 0.308729 0.310631 0.311276 0.314496 0.325977 0.330606 0.334527 0.342342 0.344855 0.346996 0.356646 0.361296 0.364614 0.365668 0.377852 0.387785 0.389437 0.395522 0.405490 0.409932 0.414090 0.420136 0.424735 0.432478 0.439469 0.443890 0.447074 0.454884 0.459567 0.470039 0.475640 0.483130 0.488132 0.494253 0.501165 0.511848 0.514023 0.518821 0.522879 0.527461 0.537448 0.544592 0.554161 0.563471 0.572213 0.573040 0.580377 0.585143 0.601550 0.607254 0.608268 0.623263 0.642933 0.650785 0.655205 0.665011 0.672869 0.679590 0.699157 0.710048 0.722136 0.737657 0.769390 0.783789 0.789054 0.808230 0.814144 0.825005 0.830455 0.844832 0.853428 0.854623 0.865905 0.875197 0.879202 0.884678 0.893132 0.903640 0.915106 0.922148 0.945100 0.947589 0.952406 0.954817 0.959300 0.968047 0.983199 0.992762 1.009456 1.011399 1.017549 1.022118 1.027386 1.030782 1.047460 1.054396 1.084586 1.088965 1.095773 1.099163 1.111674 1.122220 1.129069 1.135364 1.137789 1.145460 1.162874 1.171721 1.184018 1.195651 1.200307 1.215479 1.221931 1.238538 1.243087 1.251971 1.268661 1.276881 1.282080 1.305151 1.319066 1.331361 1.337413 1.359513 1.381048 1.400229 1.437937 1.469866 1.488242 1.540896 1.629831 1.644111 1.672058 1.687233 1.709912 1.799347 1.824661 22.372089 22.440948 22.512853 22.521997 22.548741 22.583111 22.593670 22.599739 22.602842 22.621349 22.631444 22.639824 22.659458 22.672258 22.677326 22.690760 22.698377 22.716835 22.742461 22.759322 22.766132 22.788616 41.505054 41.529303 41.538643 41.564539 41.566639 29.117204 29.116826 29.117690 29.118722 29.117286 15.954077 15.957017 15.956550 15.958545 15.958412 15.956279 15.954962 15.958290 15.957676 15.957881 15.955901 15.956682 15.955879 15.955754 15.956838 15.956877 15.956564 15.952718 15.956555 15.955242 15.955699 15.955147 2.505071 2.480914 2.552314 2.621241 2.631551 1.333764 1.436651 1.469556 1.365150 1.464985 1.561534 1.561320 1.497624 1.587569 1.509921 1.565598 1.492799 1.488084 1.405602 1.366694 1.526447 1.509181 1.403932 1.507430 1.211707 1.728133 1.465896 1.164019 1.150739 1.263249 1.320675 1.349051 1.141519 1.287417 1.434513 1.234691 1.149647 1.145835 1.291278 1.325853 1.233433 1.268063 1.740822 1.396310 1.282839 1.229385 1.378739 1.367189 1.230096 1.318372 1.196296 1.356298 1.421888 1.531695 1.403917 1.795742 1.378356 1.449172 1.340796 1.343003 1.682527 1.410100 1.482018 1.450582 2.030786 1.772134 1.495058 1.771444 2.032848 1.510082 1.543578 2.152005 2.225281 2.266680 2.328468 2.160547 1.815733 1.761284 1.663491 1.556049 1.624995 1.224986 1.101100 1.258358 1.344452 1.302310 1.521230 1.106810 1.175978 1.404444 1.263489 1.252067 1.200447 1.179924 1.291767 1.146835 1.455788 1.485507 1.261475 1.612138 1.183688 1.494284 1.564400 1.146521 1.264432 1.442729 1.378126 1.357008 1.268102 1.331229 1.268007 1.453250 1.348175 1.297121 1.509551 1.387575 1.616434 1.268338 1.464608 1.520507 1.525368 1.640230 1.532761 1.562633 1.468681 1.485005 1.666215 1.638382 1.568238 1.659671 1.578325 1.610961 1.437449 1.627984 1.734036 1.617012 1.780324 1.334349 1.761799 1.644419 1.742551 1.415368 1.797824 1.528675 1.838419 1.512066 2.000079 1.991581 1.835488 1.850100 2.136748 1.877128 1.883226 1.900180 2.137127 2.108001 1.939375 2.336580 1.966562 2.353491 2.136412 2.432760 2.152851 2.236572 1.849686 2.230223 2.167095 2.332650 2.118190 2.277191 1.893952 2.081048 1.976503 2.024550 2.267125 2.022988 1.990511 2.289298 2.222562 2.184582 2.507751 2.098977 2.420212 2.210906 2.187139 2.382899 2.369962 2.133128 2.131356 2.028560 2.278227 2.280979 1.977064 2.234586 2.095538 2.091811 2.102438 2.382044 2.096706 2.232535 2.182711 2.298846 2.107766 2.172814 2.199346 2.349194 2.517700 2.590897 2.428817 2.212448 2.595783 2.528955 2.793885 2.783689 2.722770 2.689406 2.769379 2.761049 2.644616 2.704951 2.810134 2.835310 2.810738 3.002952 2.827866 2.962588 2.993516 2.851645 2.731729 2.942987 2.886795 3.054384 2.831812 2.945341 2.887956 2.860172 2.839060 2.888737 2.896383 2.833176 2.627810 2.858540 2.913708 2.749021 2.704986 2.777759 2.816228 2.927807 2.743886 2.781088 2.742328 2.820878 2.719656 2.839832 2.826483 2.828712 2.722067 2.900159 2.907166 2.882570 2.952920 2.817592 3.039667 2.835438 2.776897 2.885026 3.171449 3.014982 2.855144 2.908243 3.157881 3.282015 3.395976 3.712263 3.870198 4.781422 4.778468 5.024102 4.868921 5.294448 57.417728 57.416821 57.395584 57.408534 57.410508 57.407344 57.408191 57.398816 57.400544 57.401309 57.398717 57.405069 57.401972 57.381031 57.391042 57.395910 57.382333 57.399765 57.396570 57.397982 57.394777 57.406179 105.850299 105.844384 105.842912 105.841943 105.842939 1.225904864296D+03 PT17135.100S 2018-01-17T09:33:20.000+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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13230 0.85940 0.94217 0.92060 1.25718 1.16270 1.03577 0.45895 0.35811 0.31180 1.13231 0.85943 0.93672 0.91646 1.20693 1.08204 1.15317 0.36144 0.28228 0.36668 1.13244 0.85921 0.97095 0.85577 1.33527 1.06708 1.00623 0.43129 0.24754 0.29235 1.13228 0.85955 0.94298 0.88945 1.16361 1.11067 1.18814 0.43916 0.32693 0.39385 1.13244 0.85922 0.97355 0.83948 1.07736 1.34554 0.98205 0.22049 0.43708 0.32504 1.17433 0.81380 0.71599 0.54807 0.84219 0.87430 0.87196 -0.06737 -0.02208 -0.07861 1.17431 0.81387 0.71427 0.61810 0.87539 0.85048 0.89677 0.03746 0.02322 0.09918 1.17428 0.81389 0.71589 0.62089 0.87006 0.86470 0.89697 0.05770 0.03660 0.09065 1.17434 0.81392 0.71722 0.61661 0.85423 0.86477 0.89062 -0.00974 0.03793 0.17190 1.17444 0.81355 0.72953 0.64699 0.91118 0.88997 0.72447 0.02887 0.02764 -0.01865 1.17426 0.81405 0.71635 0.67643 0.87848 0.89839 0.89391 0.12478 0.16633 0.19770 1.17431 0.81372 0.71505 0.61743 0.87225 0.86178 0.86000 0.01350 -0.06712 -0.10549 1.17424 0.81408 0.72057 0.65430 0.85559 0.90082 0.92745 0.07698 0.19789 0.29210 1.17424 0.81408 0.71663 0.67411 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1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13240 0.85933 0.94838 0.92970 1.31380 1.09771 1.00997 0.51016 0.31406 0.32834 1.13238 0.85937 0.94071 0.92933 1.20650 1.03985 1.16641 0.38262 0.26409 0.37463 1.13254 0.85914 0.97329 0.88421 1.32422 1.05004 0.99129 0.44813 0.25665 0.32356 1.13234 0.85949 0.94667 0.90210 1.13969 1.04096 1.26034 0.43262 0.27908 0.45800 1.13255 0.85914 0.97680 0.86730 1.04429 1.33044 0.98547 0.25041 0.45102 0.33731 1.17437 0.81380 0.71565 0.56391 0.83651 0.87327 0.86141 -0.06907 -0.02248 -0.08986 1.17431 0.81388 0.71460 0.62003 0.86805 0.84616 0.90805 0.02340 0.01899 0.09172 1.17430 0.81390 0.71583 0.62851 0.86481 0.86106 0.89831 0.05510 0.03447 0.12098 1.17437 0.81393 0.71693 0.63146 0.84388 0.86013 0.89321 -0.00935 0.04265 0.13925 1.17451 0.81354 0.72933 0.66982 0.90346 0.89376 0.70034 0.01858 0.04432 -0.00640 1.17428 0.81407 0.71681 0.68448 0.86968 0.89416 0.89630 0.12333 0.17168 0.20453 1.17437 0.81374 0.71386 0.63587 0.86169 0.85687 0.85158 0.01743 -0.06975 -0.08495 1.17426 0.81410 0.71987 0.65997 0.84592 0.89925 0.92650 0.07753 0.19845 0.27543 1.17426 0.81409 0.71684 0.67940 0.86158 0.89079 0.91226 0.09696 0.17843 0.20280 1.17449 0.81388 0.73851 0.62026 0.83764 0.86556 0.82611 0.09144 0.03790 0.06217 1.17428 0.81414 0.72063 0.65916 0.85880 0.89861 0.90362 0.06397 0.18577 0.20591 1.17419 0.81423 0.71649 0.75666 0.93083 0.94391 0.85232 0.22761 0.27631 0.15115 1.17453 0.81376 0.76095 0.40680 0.90069 0.89690 0.72656 -0.11524 -0.20741 0.10238 1.17423 0.81411 0.71866 0.70305 0.88532 0.88399 0.91522 0.16022 0.14939 0.23858 1.17428 0.81415 0.71986 0.66260 0.85991 0.88632 0.91481 0.06720 0.16443 0.22975 1.17423 0.81420 0.72088 0.73606 0.92745 0.92609 0.85496 0.25666 0.25132 0.14747 1.17469 0.81359 0.79534 0.39197 0.93567 0.80888 0.68838 0.07799 0.08678 0.14164 1.17424 0.81411 0.72200 0.66724 0.87534 0.89394 0.91783 0.10430 0.17785 0.21660 1.17438 0.81392 0.74541 0.63016 0.90125 0.91375 0.80907 0.14305 0.21295 0.24211 1.17464 0.81389 0.79262 0.35062 0.83237 0.91388 0.71213 0.05228 0.04071 0.13832 1.17431 0.81410 0.74094 0.63299 0.80907 0.85214 0.96457 0.10109 0.08722 0.19992 1.17436 0.81430 0.74827 0.67475 0.93826 0.72704 0.96606 0.19061 0.07416 0.20832 0.51449 0.23826 0.51789 0.24931 0.51392 0.28161 0.51536 0.31495 0.51215 0.22789 0.51064 0.25510 0.51624 0.25629 0.51674 0.25732 0.51724 0.25541 0.51333 0.25455 0.51652 0.25911 0.51329 0.26622 0.51473 0.27057 0.50892 0.22833 0.50859 0.23251 0.50956 0.26779 0.51383 0.24997 0.51353 0.26800 0.51572 0.26872 0.51158 0.25345 0.51313 0.26640 0.51213 0.25817 0.48339 0.16921 0.50863 0.24526 0.50800 0.26021 0.51118 0.23323 0.50687 0.24570 0.50227 0.23664 0.51314 0.24797 0.51191 0.27792 0.51416 0.26692 0.47205 0.16645 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 O 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 -0.443839 -0.295887 -0.243052 -0.451308 -0.234735 0.342495 -0.079175 -0.167269 -0.106459 0.058739 -0.549326 0.229304 -0.591274 -0.527417 -0.067958 -0.484907 -0.843685 0.540104 -0.642779 -0.493318 -0.809327 0.085062 -0.563458 -0.586052 0.178546 -0.376343 -0.516118 0.247255 0.232798 0.204475 0.169693 0.259961 0.234265 0.227466 0.225940 0.227352 0.232121 0.224370 0.220491 0.214700 0.262750 0.258896 0.222644 0.236200 0.218467 0.215558 0.234974 0.220474 0.229694 0.347399 0.246108 0.231796 0.255584 0.247430 0.261091 0.238881 0.210179 0.218929 0.361496 0.00000 -5.86123291e-01 -1.29467411e+00 -6.95639459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4898 -3.2907 -1.7681 4.0218 -238.0629 -150.2668 -164.6404 17.7493 -12.7054 1.8256 -53.7395 34.0565 19.6830 17.7493 -12.7054 1.8256 -183.7446 -23.6729 17.4905 0.7869 -115.2391 -113.0115 -5.1638 6.2981 9.6062 -7.7585 -18450.9036 -2226.6079 -958.5238 436.2974 -554.2175 -30.5625 7.3129 -49.4857 7.0736 -2446.8688 -2511.7002 -522.8188 -87.4344 22.5088 -46.0596 0 -1232.0289723 8.696E-9 4.658E-5 -39.9540118,25.3201939,14.6338179,13.1961447,-9.4461398,1.3572739 C01 [X(C22H32O5)] -0.5861233 -1.2946741 -0.6956395 @ -0.000059366 0.000003100 0.000190378 -0.000029707 -0.000006652 -0.000026921 -0.000035965 -0.000117867 0.000045434 0.000034450 -0.000013609 0.000001579 0.000049576 0.000037012 0.000025803 0.000015445 -0.000054214 0.000128130 0.000003198 0.000033264 0.000015027 -0.000015165 0.000046397 -0.000100635 -0.000005437 0.000005344 0.000062848 -0.000020624 0.000133271 -0.000282335 -0.000036539 -0.000081645 -0.000010390 0.000046047 -0.000039166 -0.000008589 -0.000065210 0.000013635 -0.000093466 0.000028653 -0.000005363 -0.000016930 0.000048177 -0.000017757 0.000148449 -0.000003297 -0.000019356 0.000059193 0.000071398 0.000006468 -0.000138883 -0.000067866 0.000011420 -0.000022397 0.000083275 0.000067491 -0.000036171 -0.000052307 0.000003987 -0.000021203 -0.000015208 -0.000001789 -0.000024293 0.000124667 0.000073260 -0.000045638 0.000045203 -0.000055266 0.000026639 0.000039527 -0.000006750 0.000104252 -0.000048554 -0.000061993 -0.000076078 -0.000042540 0.000012801 -0.000020036 -0.000000015 -0.000053194 0.000002062 0.000008445 -0.000000063 -0.000009005 0.000016902 -0.000004597 0.000036881 0.000000722 -0.000001267 -0.000013021 0.000011367 0.000036474 0.000007622 -0.000005331 0.000019754 0.000002984 0.000002229 -0.000006435 0.000038953 0.000017971 -0.000011993 0.000026277 -0.000006195 0.000010751 -0.000003901 0.000001009 0.000009846 -0.000010544 0.000010222 -0.000005600 -0.000024980 -0.000018605 -0.000005196 0.000008186 0.000006386 -0.000008779 -0.000015120 -0.000010021 -0.000001052 0.000014369 -0.000013006 0.000000285 0.000018701 -0.000002758 -0.000009425 0.000010503 -0.000015967 -0.000019529 0.000014201 -0.000003824 -0.000022365 -0.000018897 0.000003641 0.000029409 -0.000000254 -0.000010101 0.000010671 0.000008776 -0.000004596 0.000008336 0.000009634 -0.000006927 0.000006533 0.000003540 0.000003372 -0.000003855 0.000001243 0.000019043 -0.000025065 -0.000023152 -0.000000545 0.000006587 -0.000005558 -0.000004197 0.000038286 0.000002091 -0.000004765 0.000013189 0.000005002 -0.000046150 0.000026442 -0.000020986 -0.000008021 -0.000018578 0.000014669 -0.000003459 0.000017378 0.000004305 -0.000002399 0.000005234 -0.000015249 -0.000017130 0.000016814 -0.000003617 -0.000009125 -0.000025020 0.000050519 344.23239999999976 AuxInfo=1/0/N:21,17,27,19,16,23,14,20,11,24,13,26,18,25,8,9,7,22,15,12,6,10,4,5,3,1,2/CRV:10.3,13.3,14.3,18.3,24.1,25.1/rA:59OOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s9;s7;s9s11;s2s10s13;s8;s6;s12;s16s18;s12;s12;s3s10;s20;s18;s5s23s24;s4s22;s2;s7;s8;s9;s11;s11;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s24;s26;s26;s27;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000242481 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C22H32O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 344.23239999999976 0 1 AuxInfo=1/0/N:21,17,27,19,16,23,14,20,11,24,13,26,18,25,8,9,7,22,15,12,6,10,4,5,3,1,2/CRV:10.3,13.3,14.3,18.3,24.1,25.1/rA:59OOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s9;s7;s9s11;s2s10s13;s8;s6;s12;s16s18;s12;s12;s3s10;s20;s18;s5s23s24;s4s22;s2;s7;s8;s9;s11;s11;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s24;s26;s26;s27;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17999.inp" -scrdir="/scratch/" chk=000242481-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 000242481 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 16 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 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 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| 0.000651 0.000091 0.024431 0.005175 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.869133e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2712.6487986142 334 776 334 102 102 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 C22H32O5 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 0 344.23239999999976 AuxInfo=1/0/N:21,17,27,19,16,23,14,20,11,24,13,26,18,25,8,9,7,22,15,12,6,10,4,5,3,1,2/CRV:10.3,13.3,14.3,18.3,24.1,25.1/rA:59OOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s9;s7;s9s11;s2s10s13;s8;s6;s12;s16s18;s12;s12;s3s10;s20;s18;s5s23s24;s4s22;s2;s7;s8;s9;s11;s11;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s24;s26;s26;s27;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4666046 0.0904883 0.0827545 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= 21732 LenP2D= 67016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.01D-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= 311 311 312 313 313 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1231.46697895435 -1230.89921660125 0.567762353096 -1229.02790777428 1.871308826974 -1231.84247840756 -2.814570633279 -1231.99888066497 -0.156402257408 -1232.02153897418 -0.022658309209 -1232.02813674107 -0.006597766895 -1232.02850253043 -0.000365789362 -1232.02857783424 -0.000075303803 -1232.02858709781 -0.000009263571 -1232.02896626871 -0.000379170900 -1232.02897919129 -0.000012922578 -1232.02897398045 0.000005210836 -1232.02897984887 -0.000005868425 -1232.02898005061 -0.000000201740 -1232.02898005466 -0.000000004050 -1232.02898005533 -0.000000000663 -1232.02898005546 -0.000000000135 -1232.02898005542 0.000000000041 -1232.02898006 19 1.225904798377e+03 -8.297978306879e+03 3.127395729833e+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= 2.37D-14 1.00D-09 XBig12= 4.30D+02 1.29D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 1.93D+02 4.20D+00. 177 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 3.36D-01 4.78D-02. 177 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 1.44D-04 6.66D-04. 88 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 1.26D-08 7.36D-06. 6 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 1.56D-12 1.98D-07. 1 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 2.05D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 803 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.762 -10.481 227.827 -14.448 -5.436 188.358 492.675 -25.093 393.750 -49.572 -17.161 376.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15500.200S 2018-01-17T10:38:19.000+01:00 -18.79122 -18.78381 -18.78280 -18.75114 -18.74079 -10.00604 -9.98359 -9.97661 -9.96983 -9.95261 -9.94693 -9.93474 -9.93407 -9.92596 -9.91592 -9.91270 -9.91237 -9.90968 -9.90804 -9.90726 -9.90575 -9.90509 -9.90448 -9.90309 -9.90219 -9.89958 -9.88302 -0.98433 -0.95777 -0.94776 -0.93254 -0.91869 -0.80374 -0.78443 -0.73942 -0.73202 -0.70638 -0.69643 -0.67929 -0.66863 -0.65666 -0.63788 -0.62575 -0.61882 -0.60527 -0.58078 -0.56360 -0.54932 -0.54474 -0.52491 -0.50179 -0.49973 -0.49766 -0.47260 -0.46337 -0.45246 -0.44593 -0.43388 -0.43307 -0.42701 -0.42017 -0.41817 -0.41595 -0.40904 -0.40342 -0.39905 -0.39363 -0.38678 -0.37601 -0.37396 -0.37095 -0.36991 -0.36596 -0.36016 -0.35485 -0.35268 -0.35179 -0.34489 -0.34146 -0.33387 -0.33050 -0.32589 -0.32232 -0.31986 -0.31802 -0.31038 -0.30338 -0.30207 -0.29912 -0.28869 -0.28535 -0.28372 -0.27947 -0.27701 -0.26893 -0.25816 -0.25519 -0.23113 -0.22594 -0.22013 -0.20959 -0.18795 -0.09183 -0.08769 0.01410 0.01520 0.03674 0.04895 0.06288 0.06568 0.07031 0.07314 0.07758 0.08035 0.08814 0.09488 0.09716 0.10095 0.10775 0.11003 0.11111 0.11524 0.11697 0.12117 0.12239 0.12500 0.12952 0.13160 0.13378 0.13729 0.14132 0.14371 0.14736 0.15080 0.15770 0.16266 0.16463 0.16652 0.16846 0.17007 0.17814 0.17928 0.18046 0.18791 0.18949 0.19502 0.19759 0.19938 0.20226 0.20582 0.21202 0.21333 0.22126 0.22487 0.23166 0.23362 0.23563 0.23995 0.24758 0.25252 0.25558 0.26298 0.26823 0.27238 0.27394 0.28153 0.28497 0.29258 0.29473 0.30156 0.30873 0.31063 0.31128 0.31450 0.32598 0.33061 0.33452 0.34234 0.34486 0.34700 0.35665 0.36130 0.36461 0.36567 0.37785 0.38778 0.38944 0.39552 0.40549 0.40993 0.41409 0.42014 0.42474 0.43248 0.43947 0.44389 0.44708 0.45489 0.45956 0.47004 0.47565 0.48313 0.48814 0.49425 0.50117 0.51184 0.51402 0.51882 0.52287 0.52746 0.53745 0.54459 0.55416 0.56347 0.57220 0.57306 0.58037 0.58514 0.60155 0.60724 0.60826 0.62326 0.64292 0.65078 0.65520 0.66500 0.67287 0.67959 0.69916 0.71005 0.72212 0.73766 0.76939 0.78379 0.78906 0.80822 0.81415 0.82501 0.83046 0.84484 0.85342 0.85462 0.86592 0.87520 0.87919 0.88468 0.89313 0.90364 0.91510 0.92215 0.94509 0.94759 0.95240 0.95482 0.95930 0.96805 0.98320 0.99276 1.00945 1.01141 1.01755 1.02212 1.02739 1.03078 1.04746 1.05439 1.08458 1.08897 1.09577 1.09917 1.11167 1.12223 1.12907 1.13536 1.13779 1.14546 1.16287 1.17172 1.18401 1.19565 1.20031 1.21548 1.22193 1.23854 1.24309 1.25197 1.26867 1.27689 1.28208 1.30515 1.31907 1.33135 1.33741 1.35952 1.38105 1.40023 1.43793 1.46987 1.48825 1.54090 1.62984 1.64411 1.67206 1.68724 1.70991 1.79936 1.82466 22.37209 22.44095 22.51285 22.52200 22.54874 22.58311 22.59367 22.59974 22.60284 22.62135 22.63144 22.63982 22.65946 22.67225 22.67732 22.69076 22.69838 22.71683 22.74246 22.75933 22.76613 22.78861 41.50505 41.52930 41.53865 41.56455 41.56663 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 O 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 -0.443854 -0.295892 -0.243056 -0.451315 -0.234739 0.342702 -0.079305 -0.167157 -0.106758 0.058787 -0.549322 0.229347 -0.591327 -0.527310 -0.067882 -0.484946 -0.843633 0.539835 -0.642586 -0.493423 -0.809337 0.085057 -0.563408 -0.586027 0.178550 -0.376331 -0.516097 0.247279 0.232784 0.204553 0.169650 0.259926 0.234273 0.227470 0.225925 0.227367 0.232106 0.224375 0.220479 0.214671 0.262744 0.258872 0.222623 0.236188 0.218494 0.215594 0.234989 0.220500 0.229713 0.347377 0.246107 0.231791 0.255605 0.247419 0.261081 0.238875 0.210169 0.218931 0.361495 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 O C C C C C C C C C C C C C C C C C C C C C C -0.096477 -0.295892 -0.243056 -0.089820 -0.234739 0.342702 0.167974 0.065626 0.097794 0.058787 -0.119745 0.229347 -0.129584 -0.074018 0.164224 -0.040092 -0.107346 0.539835 -0.183776 -0.059335 -0.124135 0.085057 -0.085510 -0.330422 0.178550 0.132169 0.151879 0.00000 -6.19039497e-01 1.29891778e+00 6.57899561e-01 3.26761939e+02 -1.04809698e+01 2.27826973e+02 -1.44480376e+01 -5.43598590e+00 1.88357514e+02 -11.3459 -4.4444 -0.0006 0.0002 0.0003 12.4550 28.2547 43.0397 48.0360 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 27.9034 43.0222 47.9889 64.4283 71.5650 83.6450 89.3882 94.1785 137.8986 141.0129 158.0240 170.3826 178.0345 185.5247 201.1237 207.6555 221.4797 238.1738 241.8836 254.3084 259.0598 265.3814 280.6416 292.3079 303.4491 316.1354 317.6396 333.2663 343.0861 357.5249 369.0437 383.0182 391.4082 404.8841 409.5134 441.7612 445.7570 457.6153 486.2791 491.1420 513.2514 528.1847 538.5967 559.0781 582.2838 595.0047 636.6366 649.2967 669.5963 679.5753 734.2534 756.7614 776.8347 805.1914 813.6273 830.3653 842.0611 862.3070 881.4544 890.9915 914.0885 917.9118 922.0051 932.6000 940.6585 951.5975 963.6757 969.0541 983.9004 998.5472 1007.2776 1017.2890 1025.0590 1030.3598 1033.9098 1042.2618 1047.9243 1068.8570 1076.0409 1081.3080 1112.4375 1114.9350 1115.4700 1120.7566 1124.3954 1131.1745 1143.7408 1157.7525 1158.7640 1175.1530 1183.8782 1185.3041 1189.6441 1196.0222 1208.8658 1217.2875 1232.1152 1237.3287 1248.0682 1254.9998 1262.6869 1273.7544 1276.1663 1279.2935 1285.4012 1288.0274 1306.1923 1320.3194 1323.2748 1330.8733 1332.3029 1335.5596 1342.8270 1344.9475 1348.3587 1353.0687 1357.5720 1369.4922 1373.6604 1388.4995 1397.2753 1434.3228 1446.4206 1450.5880 1456.5216 1457.9037 1462.9113 1465.1929 1466.6134 1468.1288 1470.5518 1477.7802 1480.9430 1487.4638 1493.0162 1502.9350 1585.3596 1590.1549 1625.2729 2918.8518 2939.4233 2943.1789 2948.3610 2951.9135 2962.0963 2971.3055 2974.7196 2974.8322 2977.7121 2980.9803 2988.2064 2996.1796 2997.5984 3001.3447 3020.2939 3032.3448 3033.5988 3040.4556 3042.0445 3046.2387 3053.6565 3063.3196 3069.6419 3081.1382 3085.1128 3090.8706 3100.9457 3109.8811 3118.4175 3433.0961 3537.7451 6.4179 4.0839 5.7234 4.7685 4.2513 3.9334 3.6266 2.5949 3.6644 2.8631 3.4858 1.9706 3.4810 1.4900 3.2262 1.7298 1.3911 2.2513 2.4990 3.1732 2.6840 2.5352 2.6350 2.5808 3.2178 2.8908 3.4398 1.6182 2.3927 3.4018 2.6220 2.4143 2.6652 1.6777 3.8454 3.4042 3.1336 3.1766 2.6142 3.1905 3.0160 2.8331 2.8157 2.6821 3.1763 3.5363 3.5542 3.4159 3.1848 3.2741 3.3288 3.9167 2.1803 2.2115 2.8159 2.2015 2.7943 2.3431 1.9408 1.8855 3.1672 2.0474 2.1856 1.7549 2.2921 2.1857 2.4319 2.3522 2.3296 2.3404 1.9800 2.3362 2.6016 2.2189 2.0558 3.3436 2.5974 2.9278 2.2521 2.8528 1.5653 2.3333 1.4576 2.0990 2.0885 1.9327 1.4413 1.5517 2.0774 1.4104 1.4381 1.3290 1.9263 1.9762 2.1161 1.6479 1.4532 1.6732 1.4437 1.6655 1.6715 1.7091 1.3978 2.0437 1.4021 1.4872 1.3677 1.4209 1.4594 1.3701 1.3851 1.3691 1.4115 1.8904 1.4335 1.4213 1.4054 1.4998 1.3723 1.2079 1.1826 1.1327 1.0783 1.0759 1.0629 1.0851 1.0779 1.0822 1.0867 1.0886 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