Gaussian 09 GINC-KIMIK2104 CBGUSER 000156030 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 376.2311999999997 0 1 AuxInfo=1/0/N:23,28,18,14,26,15,29,17,20,27,16,19,13,25,24,22,9,12,21,10,11,8,7,2,5,6,4,1,3/CRV:5.3,7.3,10.3,14.3,15.3,19.3,23.1,25.1/rA:57OOOOO1OO1CCCCCCCCCCCCCC3CCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s2s8;s11;s9;s10;s1s10;s12s13;s14s15;s4s8;s11;s3s5s11;s3s20;s13;s22;s4s7;s24;s6s24;s25;s6s26;s9;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s23;s23;s2;s26;s27;s28;s28;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27988.inp" -scrdir="/scratch/" chk=000156030.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156030 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 16 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 22 22 23 23 23 24 24 25 26 26 27 28 28 28 29 10 16 12 51 21 22 19 25 21 27 29 25 9 10 12 19 11 14 30 15 16 13 20 21 17 31 17 23 32 18 33 34 18 35 36 37 38 39 40 41 42 43 44 22 45 46 24 47 48 49 50 26 27 28 29 52 53 54 55 56 57 1.4357 1.434 1.4281 0.9715 1.3631 1.4326 1.4072 1.3739 1.2214 1.3588 1.3589 1.2236 1.5825 1.555 1.556 1.5536 1.5734 1.5517 1.1038 1.5072 1.5194 1.5622 1.5486 1.5238 1.5277 1.0947 1.531 1.5397 1.1003 1.531 1.0956 1.0924 1.5205 1.0972 1.0945 1.0798 1.0837 1.0966 1.099 1.0976 1.0959 1.0835 1.093 1.5179 1.0955 1.0968 1.5031 1.0958 1.0927 1.0961 1.0948 1.4137 1.374 1.4987 1.3755 1.0807 1.0804 1.0928 1.0928 1.0937 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 21 19 27 9 9 9 10 10 12 8 8 8 11 11 14 1 1 8 8 15 9 9 9 13 13 20 2 2 2 8 8 17 11 11 11 17 17 23 9 9 9 18 18 33 10 10 10 18 18 35 1 1 10 10 37 12 12 12 13 13 39 14 14 14 15 15 41 4 4 4 8 8 43 11 11 11 22 22 45 3 3 5 3 3 3 20 20 24 13 13 13 48 48 49 22 22 26 4 4 7 24 24 29 6 6 24 25 25 25 54 54 55 6 6 26 2 3 4 6 8 8 8 8 8 8 9 9 9 9 9 9 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 51 22 25 29 10 12 19 12 19 19 11 14 30 14 30 30 8 15 15 16 16 13 20 21 20 21 21 8 17 31 17 31 31 17 23 32 23 32 32 18 33 34 33 34 34 18 35 36 35 36 36 37 38 37 38 38 13 39 40 39 40 40 15 41 42 41 42 42 8 43 44 43 44 44 22 45 46 45 46 46 5 11 11 20 24 47 24 47 47 48 49 50 49 50 50 26 27 27 7 28 28 29 52 52 24 53 53 54 55 56 55 56 56 26 57 57 107.8887 111.896 116.3484 106.6226 105.3975 108.2323 114.1992 113.2583 106.8423 108.9963 116.8975 111.4204 104.1015 114.2517 103.9579 104.5184 115.0947 113.4332 115.5094 123.5995 117.2476 110.8916 110.1278 113.2431 108.9077 111.8151 101.4013 111.6568 106.4139 107.4297 113.0314 110.868 107.1271 113.4097 114.7326 106.906 108.2708 106.4669 106.5037 112.4037 110.4129 110.8248 109.684 106.4781 106.817 109.9244 110.8287 111.1064 108.7665 110.5452 105.5716 117.7066 117.3214 121.1369 118.7477 113.1302 112.8863 110.5632 108.25 110.9895 109.4318 104.3263 112.5649 108.6607 109.7079 109.1452 109.8149 106.7705 107.4729 106.2064 110.3289 111.4277 113.2414 107.945 106.3299 111.9417 113.1574 110.6038 110.8355 104.0663 122.2563 111.3618 126.3677 105.6372 112.5062 106.4116 113.4203 110.8061 107.8633 112.5614 110.1899 111.7355 106.9273 107.9235 107.2425 126.9587 126.7477 106.2936 125.513 110.4349 124.0521 106.0419 127.9359 126.0221 110.4798 115.5653 133.955 109.7327 109.7327 109.4239 110.62 108.6325 108.6705 110.5622 115.6436 133.7942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 51 22 22 21 21 21 25 25 25 19 19 29 29 27 27 10 10 10 12 12 12 19 19 19 9 9 9 12 12 12 19 19 19 9 9 9 10 10 10 19 19 19 9 9 9 10 10 10 12 12 12 8 8 8 14 14 14 30 30 30 8 8 8 11 11 11 30 30 30 1 1 1 8 8 8 16 16 16 8 8 15 15 9 9 9 20 20 20 21 21 21 9 9 9 13 13 13 21 21 21 9 9 13 13 20 20 2 2 2 8 8 8 31 31 31 11 11 11 23 23 23 32 32 32 11 11 11 17 17 17 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 45 45 45 46 46 46 3 3 20 20 47 47 22 22 27 27 22 22 26 26 4 4 4 7 7 7 24 24 52 52 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 12 12 12 21 21 22 22 22 19 19 19 25 25 27 27 29 29 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 8 17 31 5 11 20 24 47 8 43 44 7 28 24 53 26 57 11 14 30 11 14 30 11 14 30 1 15 16 1 15 16 1 15 16 2 17 31 2 17 31 2 17 31 4 43 44 4 43 44 4 43 44 13 20 21 13 20 21 13 20 21 18 33 34 18 33 34 18 33 34 18 35 36 18 35 36 18 35 36 37 38 37 38 17 23 32 17 23 32 17 23 32 22 45 46 22 45 46 22 45 46 3 5 3 5 3 5 13 39 40 13 39 40 13 39 40 12 39 40 12 39 40 12 39 40 48 49 50 48 49 50 48 49 50 15 41 42 15 41 42 15 41 42 14 41 42 14 41 42 14 41 42 3 24 47 3 24 47 3 24 47 26 27 26 27 26 27 29 52 29 52 6 53 6 53 54 55 56 54 55 56 6 57 6 57 -59.073 177.1608 62.688 179.5377 -1.7539 12.7724 137.0188 -105.0652 -179.9977 -60.635 56.0989 -0.0053 179.9739 -0.0097 179.971 -0.002 -179.9445 170.8004 -55.2717 56.8275 49.3374 -176.7346 -64.6355 -72.2477 61.6802 173.7794 -165.9469 58.8154 -99.0157 -47.8092 176.953 19.1219 72.21 -63.0278 139.1412 -173.6762 -53.7308 66.5693 69.8456 -170.209 -49.9089 -48.9375 71.0079 -168.692 179.527 63.5595 -58.3618 -64.3574 179.6751 57.7538 58.3639 -57.6037 -179.525 -46.2703 -166.8874 80.3731 -178.9326 60.4503 -52.2892 67.7831 -52.834 -165.5735 55.3207 -67.5102 174.3366 -169.4658 67.7032 -50.4499 -56.5148 -179.3458 62.5011 165.8297 45.5632 -71.4834 -58.1992 -178.4657 64.4877 101.0978 -19.1687 -136.2153 4.6252 153.3692 -152.8514 -4.1075 46.4738 171.6126 -70.5541 167.8113 -67.0499 50.7834 -80.9547 44.1841 162.0174 -103.5269 135.5853 18.3729 134.6706 13.7827 -103.4296 16.65 -104.2379 138.5498 108.2991 -73.0574 -125.5472 53.0962 -9.6482 168.9952 -178.8685 56.1282 -57.5741 58.2242 -66.779 179.5187 -64.1899 170.8068 57.1046 -53.6676 71.1036 -174.2899 177.793 -57.4357 57.1708 63.6169 -171.6118 -57.0053 54.4296 173.6853 -67.1977 -177.7831 -58.5273 60.5897 -63.6313 55.6245 174.7415 -52.8055 68.2048 -175.4058 70.4345 -168.5552 -52.1657 -174.3357 -53.3253 63.0641 52.3293 -68.4035 174.8694 173.8369 53.1041 -63.623 -70.6882 168.579 51.8519 -18.3574 -142.0287 96.4912 103.3867 -20.2846 -141.7647 -141.722 94.6067 -26.8734 -32.712 147.3162 87.1186 -92.8532 -149.7675 30.2606 -179.9942 -0.1264 -0.0177 179.8501 179.9938 0.0179 0.0172 -179.9586 60.5309 -61.2143 179.6352 -119.4894 118.7654 -0.3852 0.0124 179.9405 -179.8586 0.0695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 342 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26565 NPrTT= 135114 LenC2= 22625 LenP2D= 69840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 6.67D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00142 0.00238 0.00263 0.00445 0.00481 0.00551 0.00607 0.00686 0.00785 0.00914 0.01164 0.01400 0.01546 0.01697 0.01823 0.02027 0.02218 0.02293 0.02334 0.02382 0.02392 0.02462 0.02707 0.02914 0.03114 0.03348 0.03477 0.03767 0.03960 0.04029 0.04163 0.04248 0.04373 0.04444 0.04521 0.04775 0.04811 0.04858 0.04884 0.04982 0.05079 0.05180 0.05258 0.05356 0.05485 0.05589 0.05612 0.05757 0.05883 0.05990 0.06391 0.06860 0.07076 0.07219 0.07252 0.07446 0.07563 0.07899 0.08143 0.08180 0.08204 0.08316 0.08693 0.08803 0.09043 0.09637 0.10090 0.11593 0.11891 0.12004 0.12668 0.13247 0.14191 0.15137 0.15595 0.15698 0.15865 0.15907 0.15982 0.15991 0.15998 0.16011 0.16036 0.16062 0.16210 0.16306 0.16510 0.16610 0.17246 0.17753 0.18880 0.19286 0.20057 0.21309 0.21691 0.21975 0.22572 0.23031 0.23426 0.23574 0.24839 0.25143 0.25340 0.25389 0.25657 0.25903 0.26367 0.26670 0.27453 0.28375 0.28550 0.28639 0.28787 0.29008 0.29146 0.29705 0.30114 0.30774 0.31191 0.31758 0.32086 0.32513 0.33142 0.33269 0.33672 0.33799 0.33949 0.34006 0.34029 0.34098 0.34122 0.34138 0.34182 0.34235 0.34294 0.34324 0.34402 0.34437 0.34451 0.34509 0.34567 0.34635 0.34734 0.35069 0.35553 0.35920 0.35946 0.35972 0.35994 0.36203 0.37426 0.39729 0.41677 0.42761 0.44225 0.44573 0.48210 0.49557 0.50658 0.51170 0.52380 0.53475 0.91640 0.94707 RFO step: Lambda=-2.19497156D-07. 1 2 0.00087259 0.00000049 0.00000079 0.00000069 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 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 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 2.89036 2.85753 2.75685 1.88795 2.65748 2.85023 2.81673 2.64112 2.35228 2.65046 2.66328 2.37051 3.00503 2.94187 2.95632 2.94533 2.99649 2.93630 2.10792 2.88038 2.84249 2.98365 2.95232 2.92632 2.89369 2.11308 2.91880 2.92351 2.10404 2.92310 2.09203 2.08874 2.92492 2.08864 2.08652 2.06976 2.07401 2.08651 2.09007 2.09697 2.08941 2.07224 2.08337 2.94139 2.08286 2.08486 2.83003 2.08816 2.08902 2.08783 2.08783 2.74980 2.61680 2.85506 2.60842 2.05653 2.05324 2.08808 2.08366 2.07757 2.05188 1.88302 1.93858 2.06741 1.85551 1.82964 1.86581 1.97111 1.95620 1.89970 1.93936 2.04337 1.95235 1.80818 1.97778 1.79954 1.85610 2.02347 1.99766 2.01357 2.13023 2.04376 1.92735 1.91682 1.96981 1.92235 1.92843 1.79504 1.98730 1.87622 1.91165 1.95572 1.86178 1.86758 1.96815 1.98402 1.82742 1.91797 1.87384 1.88519 1.95037 1.93133 1.91504 1.91736 1.88905 1.85793 1.90690 1.90904 1.93040 1.93284 1.91707 1.86746 1.99300 1.99275 2.12602 2.06353 2.01167 1.95679 1.92991 1.87657 1.93177 1.90549 1.85972 1.94651 1.90430 1.91772 1.91316 1.91355 1.86685 1.92742 1.84480 1.88451 1.94426 1.96308 1.89496 1.86953 1.92545 1.95901 1.90718 1.93241 1.87037 2.09524 1.94040 2.24677 1.82386 1.90844 1.84466 2.02200 1.94406 1.91055 1.97045 1.91346 1.93750 1.87014 1.89114 1.87770 2.22770 2.19737 1.85802 2.16037 1.91796 2.20472 1.86698 2.21374 2.20167 1.92492 2.01979 2.33847 1.90271 1.92841 1.91826 1.87457 1.91413 1.92513 1.91929 2.01572 2.34812 -0.56972 -2.74702 1.51291 3.13814 -0.04220 0.22478 2.39982 -1.82838 2.08881 -2.08939 -0.06407 -0.00033 -3.12478 0.01060 -3.13173 -0.00952 3.12204 2.97416 -0.98484 1.00739 0.89481 -3.06420 -1.07196 -1.24342 1.08077 3.07300 -2.83967 1.03944 -1.63250 -0.82215 3.05695 0.38501 1.33014 -1.07394 2.53731 -3.13255 -0.99844 1.03992 1.15521 -2.99387 -0.95551 -0.97460 1.15951 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0.00034 0.00029 0.00048 0.00047 0.00042 0.00037 0.00037 0.00032 -0.00003 -0.00005 -0.00014 -0.00004 -0.00007 -0.00016 0.00002 0.00000 -0.00009 -0.00002 0.00002 0.00006 0.00006 0.00010 0.00013 -0.00002 0.00002 0.00006 -0.00060 -0.00064 -0.00057 -0.00050 -0.00055 -0.00048 -0.00045 -0.00050 -0.00043 0.00101 0.00100 0.00103 0.00101 0.00081 0.00080 0.00042 0.00051 0.00044 0.00052 -0.00045 -0.00065 -0.00046 -0.00066 0.00097 0.00129 0.00112 0.00010 0.00041 0.00024 -0.00026 -0.00068 -0.00034 -0.00077 2.89021 2.85747 2.75687 1.88788 2.65738 2.84993 2.81700 2.64127 2.35227 2.65043 2.66328 2.37042 3.00492 2.94190 2.95633 2.94528 2.99643 2.93627 2.10792 2.88043 2.84250 2.98377 2.95223 2.92639 2.89375 2.11305 2.91879 2.92353 2.10404 2.92309 2.09204 2.08876 2.92482 2.08866 2.08652 2.06974 2.07400 2.08649 2.09006 2.09699 2.08941 2.07219 2.08335 2.94155 2.08285 2.08484 2.83007 2.08816 2.08900 2.08784 2.08783 2.74980 2.61679 2.85508 2.60841 2.05652 2.05324 2.08810 2.08366 2.07754 2.05188 1.88319 1.93859 2.06733 1.85549 1.82969 1.86581 1.97122 1.95626 1.89956 1.93930 2.04344 1.95247 1.80823 1.97763 1.79949 1.85604 2.02346 1.99762 2.01356 2.13021 2.04382 1.92736 1.91671 1.96983 1.92249 1.92837 1.79505 1.98732 1.87636 1.91148 1.95576 1.86180 1.86751 1.96816 1.98409 1.82740 1.91806 1.87375 1.88513 1.95025 1.93133 1.91503 1.91744 1.88910 1.85792 1.90704 1.90902 1.93026 1.93287 1.91721 1.86731 1.99294 1.99274 2.12597 2.06358 2.01172 1.95677 1.92986 1.87657 1.93189 1.90543 1.85975 1.94653 1.90426 1.91773 1.91315 1.91362 1.86680 1.92718 1.84479 1.88452 1.94438 1.96312 1.89505 1.86937 1.92557 1.95904 1.90727 1.93228 1.87043 2.09526 1.94035 2.24680 1.82385 1.90849 1.84476 2.02198 1.94385 1.91064 1.97044 1.91344 1.93754 1.87015 1.89115 1.87765 2.22768 2.19740 1.85801 2.16037 1.91790 2.20478 1.86697 2.21371 2.20170 1.92494 2.01983 2.33842 1.90249 1.92836 1.91839 1.87445 1.91430 1.92522 1.91930 2.01573 2.34810 -0.56879 -2.74625 1.51377 3.13752 -0.04279 0.22552 2.40056 -1.82745 2.08985 -2.08834 -0.06293 0.00021 -3.12509 0.01090 -3.13126 -0.00953 3.12236 2.97419 -0.98483 1.00743 0.89475 -3.06427 -1.07201 -1.24346 1.08070 3.07296 -2.84007 1.03913 -1.63291 -0.82250 3.05669 0.38466 1.32966 -1.07433 2.53682 -3.13276 -0.99842 1.03989 1.15491 -2.99393 -0.95563 -0.97472 1.15962 -3.08526 -2.90100 1.33785 -0.79454 -0.87667 -2.92101 1.22978 1.28559 -0.75874 -2.89113 -0.81271 -2.93622 1.35537 -3.12559 1.03409 -0.95751 1.15898 -0.96453 -2.95613 0.99431 -1.14840 3.08973 -2.93273 1.20774 -0.83731 -0.96824 -3.11095 1.12718 2.83083 0.71236 -1.33988 -1.03744 3.12727 1.07503 1.65874 -0.45973 -2.51197 -0.02631 2.67136 -2.69071 0.00696 0.80596 3.00418 -1.22559 2.92604 -1.15892 0.89450 -1.38575 0.81248 2.86589 -1.81264 2.39637 0.31165 2.34413 0.26994 -1.81477 0.28847 -1.78572 2.41276 1.90702 -1.27753 -2.20864 0.89000 -0.15713 2.94151 -3.00375 1.11444 -0.90933 1.08308 -1.08191 -3.10568 -0.95179 -3.11678 1.14263 -0.96511 1.19876 -3.04262 3.08476 -1.03456 1.00725 1.03864 -3.08068 -1.03887 0.97498 3.05850 -1.15258 -3.08372 -1.00021 1.07190 -1.04472 1.03880 3.11091 -0.94555 1.17042 -3.07127 1.20506 -2.96215 -0.92066 -3.05611 -0.94014 1.10135 0.93451 -1.17629 3.06260 3.03845 0.92766 -1.11663 -1.18589 2.98651 0.94221 -0.31734 -2.41817 1.66639 1.76864 -0.33218 -2.53082 -2.45836 1.72400 -0.47463 -1.02203 2.13638 1.03239 -2.09239 -3.03542 0.12299 -3.12535 0.05728 0.00204 -3.09852 3.11962 -0.02125 -0.00809 3.13422 1.16863 -0.88725 -3.01595 -1.95616 2.27115 0.14245 0.00470 -3.12461 3.10562 -0.02369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000016 0.005260 0.000873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.764894e-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 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 22 22 23 23 23 24 24 25 26 26 27 28 28 28 29 10 16 12 51 21 22 19 25 21 27 29 25 9 10 12 19 11 14 30 15 16 13 20 21 17 31 17 23 32 18 33 34 18 35 36 37 38 39 40 41 42 43 44 22 45 46 24 47 48 49 50 26 27 28 29 52 53 54 55 56 57 1.5295 1.5121 1.4589 0.9991 1.4063 1.5083 1.4905 1.3976 1.2448 1.4026 1.4093 1.2544 1.5902 1.5568 1.5644 1.5586 1.5857 1.5538 1.1155 1.5242 1.5042 1.5789 1.5623 1.5485 1.5313 1.1182 1.5446 1.5471 1.1134 1.5468 1.1071 1.1053 1.5478 1.1053 1.1041 1.0953 1.0975 1.1041 1.106 1.1097 1.1057 1.0966 1.1025 1.5565 1.1022 1.1033 1.4976 1.105 1.1055 1.1048 1.1048 1.4551 1.3847 1.5108 1.3803 1.0883 1.0865 1.105 1.1026 1.0994 1.0858 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 21 19 27 9 9 9 10 10 12 8 8 8 11 11 14 1 1 8 8 15 9 9 9 13 13 20 2 2 2 8 8 17 11 11 11 17 17 23 9 9 9 18 18 33 10 10 10 18 18 35 1 1 10 10 37 12 12 12 13 13 39 14 14 14 15 15 41 4 4 4 8 8 43 11 11 11 22 22 45 3 3 5 3 3 3 20 20 24 13 13 13 48 48 49 22 22 26 4 4 7 24 24 29 6 6 24 25 25 25 54 54 55 6 6 26 2 3 4 6 8 8 8 8 8 8 9 9 9 9 9 9 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 51 22 25 29 10 12 19 12 19 19 11 14 30 14 30 30 8 15 15 16 16 13 20 21 20 21 21 8 17 31 17 31 31 17 23 32 23 32 32 18 33 34 33 34 34 18 35 36 35 36 36 37 38 37 38 38 13 39 40 39 40 40 15 41 42 41 42 42 8 43 44 43 44 44 22 45 46 45 46 46 5 11 11 20 24 47 24 47 47 48 49 50 49 50 50 26 27 27 7 28 28 29 52 52 24 53 53 54 55 56 55 56 56 26 57 57 107.8891 111.0723 118.4541 106.3129 104.8308 106.9032 112.9365 112.0822 108.8446 111.1171 117.0764 111.8614 103.6013 113.3182 103.1062 106.3465 115.9363 114.4577 115.3691 122.0533 117.0986 110.4288 109.8255 112.862 110.1427 110.4907 102.8482 113.8639 107.4994 109.5295 112.0546 106.6721 107.0042 112.7667 113.6762 104.7032 109.8914 107.3632 108.0137 111.7478 110.6572 109.7234 109.8567 108.2345 106.4516 109.2576 109.3799 110.604 110.7437 109.8401 106.9974 114.1907 114.1764 121.8119 118.2318 115.2601 112.1159 110.576 107.5194 110.6825 109.1768 106.5539 111.527 109.1086 109.8773 109.6158 109.6384 106.9628 110.4331 105.6994 107.9745 111.398 112.4762 108.5735 107.1159 110.3204 112.2428 109.2732 110.7189 107.1643 120.0482 111.1766 128.7307 104.4994 109.3457 105.691 115.8518 111.3862 109.4663 112.8982 109.6334 111.0104 107.1508 108.3542 107.5845 127.6377 125.9003 106.4566 123.78 109.8909 126.321 106.9702 126.8381 126.1461 110.2896 115.7256 133.9847 109.0173 110.4896 109.9083 107.4052 109.6715 110.3017 109.9671 115.492 134.5374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51 51 51 22 22 21 21 21 25 25 25 19 19 29 29 27 27 10 10 10 12 12 12 19 19 19 9 9 9 12 12 12 19 19 19 9 9 9 10 10 10 19 19 19 9 9 9 10 10 10 12 12 12 8 8 8 14 14 14 30 30 30 8 8 8 11 11 11 30 30 30 1 1 1 8 8 8 16 16 16 8 8 15 15 9 9 9 20 20 20 21 21 21 9 9 9 13 13 13 21 21 21 9 9 13 13 20 20 2 2 2 8 8 8 31 31 31 11 11 11 23 23 23 32 32 32 11 11 11 17 17 17 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 45 45 45 46 46 46 3 3 20 20 47 47 22 22 27 27 22 22 26 26 4 4 4 7 7 7 24 24 52 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 12 12 12 21 21 22 22 22 19 19 19 25 25 27 27 29 29 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 8 17 31 5 11 20 24 47 8 43 44 7 28 24 53 26 57 11 14 30 11 14 30 11 14 30 1 15 16 1 15 16 1 15 16 2 17 31 2 17 31 2 17 31 4 43 44 4 43 44 4 43 44 13 20 21 13 20 21 13 20 21 18 33 34 18 33 34 18 33 34 18 35 36 18 35 36 18 35 36 37 38 37 38 17 23 32 17 23 32 17 23 32 22 45 46 22 45 46 22 45 46 3 5 3 5 3 5 13 39 40 13 39 40 13 39 40 12 39 40 12 39 40 12 39 40 48 49 50 48 49 50 48 49 50 15 41 42 15 41 42 15 41 42 14 41 42 14 41 42 14 41 42 3 24 47 3 24 47 3 24 47 26 27 26 27 26 27 29 52 29 52 6 53 6 53 54 55 56 54 55 56 6 57 6 -32.6427 -157.3925 86.6832 179.802 -2.4181 12.8792 137.4995 -104.7583 119.68 -119.7131 -3.6712 -0.0189 -179.0367 0.6073 -179.435 -0.5452 178.8797 170.4068 -56.4274 57.7194 51.2687 -175.5655 -61.4187 -71.2425 61.9233 176.0702 -162.701 59.5553 -93.5356 -47.1059 175.1504 22.0595 76.2116 -61.5321 145.377 -179.4817 -57.2062 59.5829 66.1886 -171.5359 -54.7468 -55.8404 66.4351 -176.7758 -166.184 76.6786 -45.4855 -50.2009 -167.3382 70.4977 73.6917 -43.4457 -165.6098 -46.5696 -168.2316 77.6552 -179.0817 59.2563 -54.8569 66.397 -55.265 -169.3782 56.9654 -65.8013 177.0248 -168.0422 69.191 -47.9828 -55.4759 -178.2426 64.5835 162.1751 40.8019 -76.799 -59.456 179.1708 61.5699 95.0203 -26.3528 -143.9537 -1.5028 153.0545 -154.157 0.4002 46.183 172.1216 -70.2228 167.6574 -66.4041 51.2515 -79.3929 46.5456 164.2012 -103.8733 137.2894 17.854 134.2938 15.4564 -103.979 16.5128 -102.3245 138.24 109.2625 -73.2011 -126.5467 50.9897 -9.0116 168.5248 -172.1101 63.8498 -52.1034 62.0571 -61.983 -177.9362 -54.5321 -178.5721 65.4747 -55.301 68.6796 -174.337 176.7487 -59.2707 57.7126 59.5099 -176.5095 -59.5262 55.8429 175.2199 -66.0543 -176.7117 -57.3347 61.3912 -59.8794 59.4976 178.2235 -54.1745 67.0631 -175.9631 69.0473 -169.7151 -52.7413 -175.1034 -53.8658 63.1079 53.5444 -67.3976 175.4711 174.0873 53.1453 -63.986 -67.9451 171.1129 53.9816 -18.1483 -138.5141 95.5098 101.3643 -19.0015 -144.9777 -140.8277 98.8065 -27.1696 -58.6159 122.3484 59.0928 -119.9429 -173.9633 7.0009 -179.0938 3.2526 0.0917 -177.5618 178.7666 -1.1805 -0.4372 179.6157 66.9018 -50.9093 -172.8654 -112.085 130.1039 8.1479 0.2841 -178.9877 177.9585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.2311999999997 AuxInfo=1/0/N:23,28,18,14,26,15,29,17,20,27,16,19,13,25,24,22,9,12,21,10,11,8,7,2,5,6,4,1,3/CRV:5.3,7.3,10.3,14.3,15.3,19.3,23.1,25.1/rA:57OOOOO1OO1CCCCCCCCCCCCCC3CCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s2s8;s11;s9;s10;s1s10;s12s13;s14s15;s4s8;s11;s3s5s11;s3s20;s13;s22;s4s7;s24;s6s24;s25;s6s26;s9;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s23;s23;s2;s26;s27;s28;s28;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3369221 0.0975953 0.0920505 -18.73968 -18.73130 -10.02956 -10.00719 -9.98377 -9.97089 -9.95973 -9.95953 -9.95554 -9.94616 -9.94225 -9.93369 -9.93355 -9.93082 -9.92563 -9.91957 -9.91826 -9.91363 -9.90936 -9.90854 -9.90487 -9.88824 -9.88625 -9.88312 -1.06238 -1.04355 -1.02387 -1.01261 -0.96531 -0.93674 -0.92354 -0.80217 -0.77352 -0.76199 -0.73163 -0.71561 -0.70653 -0.69105 -0.68066 -0.66853 -0.64584 -0.62507 -0.60996 -0.59991 -0.57465 -0.56705 -0.55983 -0.55435 -0.53384 -0.52819 -0.51576 -0.51022 -0.49822 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1.37781 1.39422 1.40681 1.43853 1.46053 1.49380 1.52768 1.56365 1.58263 1.66317 1.67887 1.77752 1.79527 1.82847 1.86549 1.90216 22.34784 22.41312 22.41697 22.46219 22.48547 22.53768 22.56201 22.57578 22.59352 22.60683 22.62615 22.63561 22.64596 22.65530 22.66865 22.68685 22.68939 22.70640 22.72239 22.74067 22.76478 22.78018 41.45900 41.53449 41.54458 41.55669 41.58580 41.60108 41.60916 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 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0.01465 -0.01852 -0.01574 0.00827 0.00505 0.01231 -0.02861 0.06762 0.01230 -0.01694 -0.10158 0.00054 -0.00020 -0.00120 -0.00033 0.00351 0.00220 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 2.8316 -6.5435 -3.9468 8.1494 -174.8257 -166.7653 -178.0996 9.4343 -1.6782 -10.1031 -1.5955 6.4649 -4.8694 9.4343 -1.6782 -10.1031 5.2894 -35.4983 -16.4489 23.0926 36.3193 -9.8688 14.5436 -38.5584 -18.8710 -8.6866 -11466.7665 -2491.2331 -1763.2616 199.1104 -102.3977 55.6544 -6.2292 82.3519 -13.9311 -2189.9926 -2356.7531 -753.7752 -40.0989 62.3064 93.2290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2311999999997 AuxInfo=1/0/N:23,28,18,14,26,15,29,17,20,27,16,19,13,25,24,22,9,12,21,10,11,8,7,2,5,6,4,1,3/CRV:5.3,7.3,10.3,14.3,15.3,19.3,23.1,25.1/rA:57OOOOO1OO1CCCCCCCCCCCCCC3CCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s2s8;s11;s9;s10;s1s10;s12s13;s14s15;s4s8;s11;s3s5s11;s3s20;s13;s22;s4s7;s24;s6s24;s25;s6s26;s9;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s23;s23;s2;s26;s27;s28;s28;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3514590 0.0938596 0.0902731 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= 321 322 323 323 324 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26565 NPrTT= 135114 LenC2= 22544 LenP2D= 69636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 7.14D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 319 319 320 321 322 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1379.29463306837 -1379.26406302834 0.030570040033 -1379.66462893378 -0.400565905442 -1379.65391563359 0.010713300188 -1379.82960665451 -0.175691020920 -1379.86130776330 -0.031701108790 -1379.86266794585 -0.001360182551 -1379.86313130377 -0.000463357917 -1379.86315277436 -0.000021470593 -1379.86314509126 0.000007683102 -1379.86314354211 0.000001549148 -1379.86314622664 -0.000002684526 -1379.86314649990 -0.000000273259 -1379.86314658506 -0.000000085162 -1379.86314659338 -0.000000008315 -1379.86314659382 -0.000000000444 -1379.86314659390 -0.000000000082 -1379.86314659387 0.000000000031 -1379.86314659 18 1.375417419959e+03 -9.413442718097e+03 3.563467657870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1823163940. IVT= 382656 IEndB= 382656 NGot= 2818572288 MDV= 1016299137 LenX= 1016299137 LenY= 1016178980 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60031 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11401987e+00 -2.57442668e+00 -1.55279807e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 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 -0.060666996 0.022614572 -0.001191145 -0.002684487 0.022666467 -0.027469507 0.015523627 0.021525074 0.024868340 -0.040457419 -0.002766744 0.008668522 -0.016458585 0.029786120 0.015099328 0.028935109 -0.015664185 -0.001798404 0.027739659 0.013232199 0.035219068 0.008962444 -0.006387018 0.003793898 -0.005089987 -0.000466133 0.004133050 0.021945285 0.000645235 0.000561900 0.004586183 -0.009366338 -0.009903157 0.004008999 0.006243639 0.003066801 -0.004431445 0.009444346 -0.002331795 -0.000866496 0.004960942 -0.000912459 -0.000745294 -0.005852677 0.003123739 0.028742647 -0.016127599 -0.005846938 -0.002996360 -0.000158969 0.003744617 0.004415151 -0.001170965 0.001558427 0.034184553 -0.005089123 -0.006918553 -0.006065623 -0.012260088 -0.016078700 -0.012442095 -0.009974095 -0.018064965 0.025158170 -0.024873134 -0.000971140 0.001751697 -0.001446963 0.002096308 -0.022573022 -0.007081170 0.009885543 -0.028510939 -0.004490354 -0.021436359 0.006296979 0.021298984 -0.007483211 -0.019412238 -0.028978004 0.008815215 -0.004371386 0.003582740 0.002243449 0.010890958 0.034007123 -0.007815638 0.000208372 -0.002725082 -0.007618643 0.008633345 -0.014985354 -0.005258716 0.001845860 -0.008696444 -0.002695082 -0.000252169 0.005213120 0.005881541 0.009884488 -0.000169872 -0.000857330 -0.005798814 -0.002855839 -0.002458528 -0.002090311 0.005745074 0.004378260 0.001115902 0.006224050 -0.010929711 -0.003506257 -0.009319599 0.003586748 -0.000895858 0.001836745 0.006886204 -0.001113576 -0.000947112 -0.005546561 0.001645781 -0.005719887 -0.005021358 0.001617997 -0.003028063 0.005778682 0.014069500 0.005895423 0.003048768 0.003004555 -0.003151033 0.006884613 0.001575767 0.006105492 -0.002335171 -0.002983862 -0.005285539 0.001317719 -0.001166729 -0.006145960 0.004226280 0.008690796 -0.001718125 0.000149848 -0.001903469 0.001327157 -0.005241071 -0.001700270 0.004190285 0.005060776 -0.016851766 -0.009922599 0.009292804 -0.002819760 0.003954718 0.001278978 -0.001535470 -0.003985007 0.001621273 -0.004354992 -0.005195369 -0.004967902 -0.002213462 -0.000889635 -0.008014548 -0.000990063 0.002866379 0.003356257 0.002515374 0.003528196 -0.000460366 0.060666996 0.012485335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1379.90998536261 -1379.91015238469 -0.000167022081 -1379.91047212582 -0.000319741128 -1379.91046335582 0.000008769996 -1379.91047498939 -0.000011633568 -1379.91047475270 0.000000236688 -1379.91047513335 -0.000000380648 -1379.91047517015 -0.000000036795 -1379.91047517049 -0.000000000342 -1379.91047517075 -0.000000000262 -1379.91047517076 -0.000000000012 -1379.91047517 11 1.373440958641e+03 -9.357518875249e+03 3.536686239920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1823163940. IVT= 382656 IEndB= 382656 NGot= 2818572288 MDV= 1016299137 LenX= 1016299137 LenY= 1016178980 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60031 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V -18.844686 -18.812733 -18.796997 -18.787509 -18.768149 -18.755621 -18.735156 -10.033933 -10.025368 -9.990079 -9.975289 -9.969116 -9.968224 -9.958860 -9.951343 -9.950190 -9.944733 -9.940308 -9.939261 -9.934484 -9.928073 -9.926392 -9.924320 -9.914634 -9.913155 -9.904584 -9.899270 -9.895847 -9.891602 -1.032523 -1.014356 -1.000098 -0.973613 -0.947200 -0.924679 -0.909209 -0.800742 -0.767942 -0.757285 -0.728658 -0.711088 -0.702583 -0.688657 -0.679631 -0.663620 -0.645374 -0.629910 -0.607717 -0.597701 -0.572761 -0.562123 -0.552743 -0.548658 -0.536894 -0.525177 -0.514483 -0.504111 -0.492112 -0.481572 -0.470098 -0.456677 -0.448882 -0.438388 -0.432213 -0.427490 -0.423341 -0.420244 -0.413714 -0.411822 -0.405976 -0.403551 -0.399961 -0.397409 -0.391854 -0.387638 -0.383065 -0.381116 -0.373083 -0.367760 -0.364645 -0.358817 -0.355473 -0.351814 -0.345860 -0.339257 -0.335731 -0.334213 -0.329208 -0.325938 -0.323141 -0.318857 -0.317098 -0.306156 -0.303808 -0.299287 -0.295192 -0.289514 -0.278251 -0.273699 -0.269091 -0.261521 -0.255623 -0.246417 -0.231829 -0.224969 -0.224091 -0.223144 -0.200195 -0.061361 -0.050215 -0.040040 -0.014573 0.008613 0.024738 0.036261 0.046109 0.054140 0.055336 0.065391 0.066464 0.076310 0.081995 0.087279 0.089134 0.094125 0.098003 0.104262 0.106811 0.109835 0.113526 0.115522 0.121198 0.123710 0.125482 0.127192 0.127610 0.131560 0.140843 0.142823 0.144012 0.148383 0.152496 0.154527 0.158141 0.162973 0.169164 0.169891 0.175755 0.180787 0.182735 0.184684 0.188635 0.189782 0.198239 0.200654 0.206157 0.210201 0.215373 0.217145 0.221402 0.222803 0.231613 0.236991 0.239384 0.243058 0.252398 0.257624 0.260501 0.265733 0.269686 0.273321 0.276668 0.279683 0.280144 0.287582 0.295049 0.296659 0.301930 0.307352 0.309744 0.315800 0.316396 0.324857 0.331653 0.337757 0.342301 0.347921 0.352130 0.360260 0.369631 0.371393 0.374653 0.377951 0.381326 0.383465 0.391304 0.396166 0.398986 0.403167 0.404888 0.413122 0.419011 0.420586 0.425664 0.433832 0.440963 0.446421 0.452038 0.459057 0.463849 0.473476 0.477055 0.486346 0.491024 0.501669 0.509805 0.513503 0.521814 0.531006 0.532849 0.549480 0.551600 0.567396 0.570235 0.583373 0.587006 0.593077 0.603968 0.607847 0.609690 0.629304 0.650739 0.654678 0.664784 0.688106 0.694402 0.699894 0.708414 0.724757 0.738041 0.748816 0.767869 0.786949 0.793623 0.809832 0.817575 0.820848 0.828856 0.839780 0.851004 0.857415 0.866294 0.868481 0.879176 0.897053 0.906561 0.909909 0.915598 0.923149 0.934053 0.948783 0.951099 0.968245 0.969971 0.982474 0.987544 0.990621 0.996081 1.012987 1.023410 1.027471 1.036512 1.043576 1.054753 1.073494 1.077931 1.091729 1.099326 1.102380 1.111229 1.116665 1.121156 1.136580 1.143426 1.155102 1.161636 1.167405 1.180840 1.191692 1.200049 1.206740 1.221064 1.239128 1.253358 1.263980 1.267849 1.292066 1.298403 1.317878 1.330204 1.338173 1.366443 1.383052 1.391697 1.428694 1.449914 1.477097 1.504685 1.534270 1.585450 1.659672 1.667206 1.738487 1.754191 1.809689 1.843341 1.864708 22.335530 22.378683 22.402403 22.453925 22.475721 22.529630 22.560532 22.568017 22.586560 22.598516 22.617086 22.626331 22.640325 22.652121 22.662321 22.675243 22.685075 22.694472 22.708461 22.717476 22.755391 22.773134 41.452858 41.517876 41.527607 41.539268 41.561054 41.591851 41.608515 29.116401 29.114926 29.115323 29.117176 29.116070 29.117104 29.117116 15.955066 15.958160 15.958229 15.956655 15.955356 15.956494 15.956126 15.957366 15.958641 15.956313 15.957672 15.956635 15.953720 15.955083 15.958553 15.954183 15.956474 15.957731 15.955259 15.954718 15.955905 15.954972 2.498949 2.467325 2.473479 2.290521 2.721559 2.782787 2.526426 1.396060 1.703150 1.483824 1.535595 1.561445 1.645175 1.535742 1.693394 1.688622 1.504339 1.660889 1.637033 1.549490 1.486104 1.478087 1.507551 1.605500 1.462832 1.579883 1.528777 1.548469 1.385929 1.489084 1.154763 1.260920 1.343627 1.412880 1.247145 1.329468 1.472656 1.546059 1.470196 1.545588 1.555673 1.381354 1.378128 1.495093 1.488953 1.389467 1.523682 1.317784 1.468884 1.430524 1.705462 1.484401 1.373539 1.445943 1.453878 1.372455 1.428166 1.587212 1.903101 1.468192 1.577713 1.324967 1.578014 1.722883 1.477586 1.298941 2.108737 1.682348 1.669255 1.727139 1.972597 2.023546 1.950993 2.297870 2.140683 2.257180 1.622760 2.309293 2.261335 2.233724 1.936587 2.242326 1.736115 1.929205 2.152521 1.741264 1.361869 1.728288 1.482848 1.679464 1.516749 1.423348 1.477792 1.477294 1.366183 1.381971 1.484813 1.356528 1.365794 1.618688 1.468417 1.446254 1.493563 1.312461 1.431514 1.351358 1.425427 1.371544 1.233749 1.400869 1.604164 1.417215 1.251212 1.242795 1.499679 1.357004 1.491471 1.625581 1.465574 1.279862 1.413628 1.388625 1.644294 1.772692 2.032520 1.690501 1.566713 1.333842 1.665782 1.591314 1.637444 1.699604 1.410088 1.241251 1.584910 1.725394 1.466173 1.469545 1.831911 1.555658 1.811555 1.699090 1.513346 1.733559 1.754490 1.702956 1.751670 1.664913 1.882034 1.858872 1.939047 1.625865 1.750321 2.209604 1.904819 1.774761 1.768284 1.820249 1.842246 1.795370 2.002169 2.234622 2.311255 2.012408 2.252587 2.537314 2.191022 1.834233 2.440779 1.910100 1.935599 2.283267 2.086041 2.243293 2.057600 1.924530 2.393433 2.446370 2.603988 2.016350 2.215857 2.157627 2.335692 2.462596 2.071034 2.279574 2.164920 2.185588 1.891223 2.108806 2.283545 2.161232 2.298736 2.229474 2.088989 2.145696 2.217005 2.097048 2.155846 2.122757 2.442516 2.194299 2.423909 2.247661 2.380577 2.246084 2.392897 2.206311 2.207323 2.440678 2.592454 2.448333 2.526228 2.454768 2.350157 2.541006 2.552434 2.551124 2.570219 2.628949 2.685630 2.627187 2.675956 2.729799 2.887987 2.704236 2.786285 2.858951 2.919589 2.954020 2.725335 2.821420 2.925945 2.897363 2.914012 2.899204 2.979704 2.834183 2.996519 2.925948 2.805913 2.924234 2.883463 2.892396 2.995902 2.757775 2.738423 2.803668 2.735198 2.773170 2.791425 2.876524 2.859928 2.857695 2.844567 2.861139 2.930251 2.940361 2.817185 2.835610 3.008185 2.840849 2.946726 2.982662 2.813801 2.835215 2.798378 2.944825 2.986775 2.955473 2.975306 3.013886 2.991003 2.948630 2.971186 3.119787 3.171395 3.153056 3.200016 3.501247 3.362423 5.144602 5.102156 5.092989 5.100470 5.370086 5.203533 5.272245 57.406346 57.405061 57.415616 57.401460 57.401377 57.407074 57.415081 57.412517 57.397660 57.406422 57.391804 57.393742 57.405960 57.403506 57.384630 57.388624 57.388907 57.386086 57.387158 57.391050 57.401157 57.407468 105.848869 105.846743 105.843588 105.847406 105.840595 105.838864 105.839585 1.373440958641D+03 PT32626.400S 2017-08-30T20:49:01.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13256 0.85900 0.96384 0.97327 1.04097 1.19843 1.13831 0.28778 0.35709 0.31988 1.13225 0.85948 0.93924 0.91586 0.96979 1.14886 1.35721 0.20339 0.37924 0.50043 1.13231 0.85928 0.94748 0.89375 1.08221 1.14114 1.23237 0.22102 0.29125 0.38594 1.13230 0.85929 0.94792 0.87985 1.07036 1.18130 1.21217 0.20850 0.34848 0.36659 1.13246 0.85916 0.97199 0.85741 1.15780 1.06424 1.17936 0.33384 0.26612 0.38268 1.13231 0.85936 0.96035 0.84689 1.18848 1.07447 1.19888 0.28441 0.17801 0.42931 1.13248 0.85921 0.97457 0.84353 1.25027 1.09124 1.05790 0.37996 0.37032 0.27278 1.17431 0.81370 0.70953 0.63958 0.85399 0.85778 0.88019 -0.00988 -0.09859 -0.11869 1.17435 0.81383 0.71344 0.68080 0.84121 0.86961 0.89399 0.00426 0.08476 0.12106 1.17437 0.81372 0.75595 0.49950 0.75405 0.89891 0.90045 -0.07040 -0.03118 -0.07878 1.17430 0.81377 0.71684 0.59179 0.87016 0.86460 0.86983 -0.03235 -0.06124 -0.00393 1.17437 0.81392 0.73546 0.59793 0.77507 0.89701 0.90137 0.01532 0.15626 0.13498 1.17431 0.81402 0.72198 0.57882 0.88104 0.88463 0.85771 0.04341 0.06707 0.10542 1.17421 0.81410 0.71836 0.65649 0.90933 0.89156 0.88731 0.15988 0.12277 0.15227 1.17419 0.81410 0.72315 0.65572 0.89452 0.91855 0.89484 0.12157 0.20443 0.16421 1.17425 0.81417 0.75651 0.64874 0.82369 0.90678 0.91798 0.13901 0.14994 0.16636 1.17421 0.81404 0.71982 0.65690 0.85862 0.89342 0.94211 0.07307 0.15722 0.24149 1.17424 0.81419 0.72173 0.62213 0.86221 0.88861 0.93117 0.05497 0.14572 0.22488 1.17424 0.81399 0.73570 0.69846 0.74517 0.96822 0.93694 0.02516 0.22689 0.15992 1.17421 0.81404 0.72102 0.68154 0.87602 0.93084 0.89460 0.12192 0.27730 0.15139 1.17453 0.81373 0.80015 0.26891 0.79449 0.85118 0.83597 0.08973 0.10827 0.15614 1.17430 0.81391 0.74061 0.61218 0.88784 0.80882 0.90621 0.01025 0.08337 0.10093 1.17419 0.81422 0.72203 0.72422 0.90665 0.89274 0.93256 0.19511 0.17807 0.23236 1.17427 0.81397 0.75348 0.36031 0.90956 0.90701 0.83046 -0.18765 -0.22319 0.23761 1.17458 0.81402 0.81008 0.19365 0.89893 0.76292 0.80660 0.05038 0.12330 0.09321 1.17428 0.81409 0.74817 0.53756 0.90401 0.94396 0.81614 0.04208 0.19073 0.24474 1.17430 0.81415 0.75897 0.52343 0.76550 0.96024 0.87587 0.08196 0.19485 0.23178 1.17413 0.81428 0.72827 0.70400 0.87255 0.94253 0.94905 0.16182 0.21026 0.21868 1.17438 0.81416 0.77258 0.44591 0.97739 0.74268 0.85788 0.12762 0.04852 0.22948 0.51756 0.27417 0.52768 0.28464 0.52090 0.25871 0.51938 0.24134 0.52449 0.25987 0.51664 0.26034 0.51796 0.23352 0.52354 0.25513 0.52036 0.26400 0.51395 0.21864 0.51490 0.26315 0.51874 0.27360 0.51825 0.25740 0.51727 0.15732 0.52058 0.24706 0.51681 0.21769 0.51733 0.23829 0.52228 0.24584 0.51908 0.25582 0.51347 0.26096 0.51320 0.23587 0.48746 0.14732 0.51152 0.20993 0.51588 0.20556 0.50837 0.24752 0.50743 0.23953 0.50919 0.25224 0.51403 0.21898 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O 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 -0.271126 -0.405753 -0.186741 -0.206775 -0.205066 -0.152471 -0.232253 0.298074 -0.197304 0.383399 0.196238 -0.201693 -0.128407 -0.486296 -0.565285 -0.497441 -0.530895 -0.439830 -0.484674 -0.642867 0.106914 -0.138416 -0.772155 0.424171 0.272342 -0.415775 -0.381039 -0.775571 -0.190604 0.208270 0.187680 0.220382 0.239274 0.215639 0.223023 0.248525 0.221335 0.215632 0.267409 0.221952 0.207660 0.224353 0.325413 0.232354 0.265498 0.244379 0.231886 0.225101 0.225563 0.250933 0.365217 0.278552 0.278563 0.244113 0.253035 0.238569 0.266990 0.00000 -18.75562 -18.73516 -10.03393 -10.02537 -9.99008 -9.97529 -9.96912 -9.96822 -9.95886 -9.95134 -9.95019 -9.94473 -9.94031 -9.93926 -9.93448 -9.92807 -9.92639 -9.92432 -9.91463 -9.91316 -9.90458 -9.89927 -9.89585 -9.89160 -1.03252 -1.01436 -1.00010 -0.97361 -0.94720 -0.92468 -0.90921 -0.80074 -0.76794 -0.75729 -0.72866 -0.71109 -0.70258 -0.68866 -0.67963 -0.66362 -0.64537 -0.62991 -0.60772 -0.59770 -0.57276 -0.56212 -0.55274 -0.54866 -0.53689 -0.52518 -0.51448 -0.50411 -0.49211 -0.48157 -0.47010 -0.45668 -0.44888 -0.43839 -0.43221 -0.42749 -0.42334 -0.42024 -0.41371 -0.41182 -0.40598 -0.40355 -0.39996 -0.39741 -0.39185 -0.38764 -0.38307 -0.38112 -0.37308 -0.36776 -0.36464 -0.35882 -0.35547 -0.35181 -0.34586 -0.33926 -0.33573 -0.33421 -0.32921 -0.32594 -0.32314 -0.31886 -0.31710 -0.30616 -0.30381 -0.29929 -0.29519 -0.28951 -0.27825 -0.27370 -0.26909 -0.26152 -0.25562 -0.24642 -0.23183 -0.22497 -0.22409 -0.22314 -0.20020 -0.06136 -0.05022 -0.04004 -0.01457 0.00861 0.02474 0.03626 0.04611 0.05414 0.05534 0.06539 0.06646 0.07631 0.08199 0.08728 0.08913 0.09412 0.09800 0.10426 0.10681 0.10983 0.11353 0.11552 0.12120 0.12371 0.12548 0.12719 0.12761 0.13156 0.14084 0.14282 0.14401 0.14838 0.15250 0.15453 0.15814 0.16297 0.16916 0.16989 0.17575 0.18079 0.18273 0.18468 0.18864 0.18978 0.19824 0.20065 0.20616 0.21020 0.21537 0.21714 0.22140 0.22280 0.23161 0.23699 0.23938 0.24306 0.25240 0.25762 0.26050 0.26573 0.26969 0.27332 0.27667 0.27968 0.28014 0.28758 0.29505 0.29666 0.30193 0.30735 0.30974 0.31580 0.31640 0.32486 0.33165 0.33776 0.34230 0.34792 0.35213 0.36026 0.36963 0.37139 0.37465 0.37795 0.38133 0.38347 0.39130 0.39617 0.39899 0.40317 0.40489 0.41312 0.41901 0.42059 0.42566 0.43383 0.44096 0.44642 0.45204 0.45906 0.46385 0.47348 0.47705 0.48635 0.49102 0.50167 0.50981 0.51350 0.52181 0.53101 0.53285 0.54948 0.55160 0.56740 0.57024 0.58337 0.58701 0.59308 0.60397 0.60785 0.60969 0.62930 0.65074 0.65468 0.66478 0.68811 0.69440 0.69989 0.70841 0.72476 0.73804 0.74882 0.76787 0.78695 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13271 0.85890 0.97126 0.98674 1.00019 1.15178 1.15777 0.32517 0.36998 0.36862 1.13231 0.85945 0.94028 0.92741 0.96361 1.21733 1.26773 0.22331 0.44426 0.47093 1.13248 0.85914 0.95753 0.91340 1.08002 1.09823 1.21418 0.26584 0.29430 0.39475 1.13240 0.85926 0.94947 0.90484 1.01834 1.24612 1.15194 0.21335 0.45186 0.31822 1.13251 0.85912 0.97431 0.86819 1.15411 1.05904 1.16772 0.35672 0.25563 0.39779 1.13242 0.85928 0.96253 0.87804 1.15908 1.11499 1.14041 0.29586 0.30709 0.34761 1.13253 0.85917 0.97320 0.86570 1.26491 1.02535 1.08870 0.40759 0.37344 0.27989 1.17434 0.81370 0.71190 0.62573 0.84921 0.85354 0.87864 -0.03696 -0.07116 -0.09412 1.17438 0.81384 0.71349 0.68229 0.83121 0.86917 0.88976 -0.00430 0.10743 0.11740 1.17448 0.81372 0.75280 0.53433 0.72645 0.88320 0.90492 -0.03918 -0.01054 -0.09510 1.17437 0.81378 0.71632 0.60263 0.86263 0.85029 0.86223 -0.03661 -0.06792 0.01006 1.17443 0.81391 0.73414 0.59479 0.77345 0.89581 0.87678 0.01101 0.11616 0.10450 1.17435 0.81403 0.72107 0.59072 0.87518 0.88484 0.84286 0.04615 0.08562 0.08727 1.17425 0.81412 0.71694 0.67037 0.90192 0.89118 0.87702 0.15546 0.14148 0.13127 1.17422 0.81409 0.71860 0.69512 0.88436 0.91949 0.88534 0.11240 0.20276 0.14195 1.17438 0.81413 0.75757 0.67608 0.78517 0.88094 0.93707 0.13985 0.13875 0.17026 1.17424 0.81406 0.71948 0.66491 0.85002 0.89330 0.93770 0.07426 0.14911 0.25251 1.17429 0.81420 0.72011 0.64436 0.84939 0.88082 0.92595 0.05690 0.14547 0.22062 1.17436 0.81394 0.73401 0.73571 0.67895 0.95668 0.96279 0.04410 0.21919 0.16373 1.17426 0.81408 0.71965 0.70067 0.87245 0.91941 0.88331 0.13039 0.25847 0.15237 1.17465 0.81372 0.80028 0.31274 0.77208 0.85491 0.80278 0.08938 0.09475 0.15798 1.17444 0.81387 0.73994 0.65878 0.88034 0.76027 0.91091 0.02148 0.07510 0.13959 1.17422 0.81424 0.72065 0.73325 0.89181 0.89492 0.92787 0.18223 0.18455 0.23170 1.17431 0.81403 0.75314 0.37722 0.90514 0.86742 0.85194 -0.20714 -0.04455 0.03733 1.17470 0.81401 0.81561 0.22056 0.89484 0.72538 0.79822 0.03613 0.13756 0.07477 1.17433 0.81410 0.74962 0.54118 0.89806 0.88338 0.85663 0.03407 0.20381 0.24003 1.17441 0.81412 0.76245 0.55712 0.74858 0.91579 0.89209 0.08083 0.20837 0.20868 1.17416 0.81432 0.72660 0.71893 0.85594 0.93858 0.95298 0.14700 0.21494 0.21956 1.17447 0.81416 0.77339 0.46986 0.97481 0.77145 0.79470 0.11937 0.12532 0.15668 0.51264 0.27776 0.51885 0.33435 0.51546 0.27038 0.51387 0.25337 0.51962 0.26659 0.51266 0.27366 0.50938 0.20505 0.51487 0.25435 0.51388 0.26815 0.51122 0.23361 0.51083 0.26577 0.51379 0.28609 0.51352 0.26425 0.51183 0.19191 0.51029 0.24647 0.51483 0.22478 0.51396 0.23989 0.51748 0.25845 0.51486 0.27774 0.50974 0.26476 0.50890 0.24097 0.46690 0.15962 0.50983 0.22525 0.51158 0.21062 0.50106 0.23760 0.50340 0.24570 0.50586 0.25410 0.51000 0.22422 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O 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 -0.323122 -0.446628 -0.209856 -0.245809 -0.225147 -0.197298 -0.270478 0.295179 -0.194657 0.354922 0.212228 -0.094994 -0.122091 -0.474019 -0.548326 -0.474193 -0.529589 -0.432116 -0.483476 -0.625068 0.126706 -0.174706 -0.755429 0.471173 0.308224 -0.395210 -0.362440 -0.763017 -0.174193 0.209596 0.146801 0.214155 0.232756 0.213783 0.213677 0.285573 0.230781 0.217968 0.255169 0.223398 0.200121 0.222231 0.296266 0.243238 0.260399 0.246155 0.224066 0.207392 0.225497 0.250133 0.373488 0.264920 0.277802 0.261338 0.250901 0.240040 0.265787 0.00000 1.20422723e+00 -2.17015106e+00 -1.11574153e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0608 -5.5160 -2.8359 6.9164 -173.9810 -168.0109 -181.4381 3.7592 -8.6317 -4.4143 0.4957 6.4658 -6.9615 3.7592 -8.6317 -4.4143 -2.4402 -24.1965 -8.6043 -4.5591 43.9833 -8.7316 53.3426 -20.7534 1.7805 -47.5255 -11737.2813 -1951.6650 -2252.1857 37.6657 -327.4688 -97.2269 151.4386 162.1459 151.2622 -2234.0759 -2532.5533 -665.7779 22.9018 13.6976 -19.8700 0 -1379.9104752 9.553E-9 3.109E-5 0.3685181,4.8071504,-5.1756685,2.794854,-6.4174575,-3.2819601 C01 [X(C22H28O7)] 1.2042272 -2.1701511 -1.1157415 @ 0.000078574 -0.000011801 0.000032927 -0.000046950 -0.000047213 0.000012340 0.000010354 -0.000062222 -0.000076987 -0.000086792 0.000056418 -0.000099878 -0.000002464 -0.000000394 0.000003093 -0.000018991 -0.000014950 -0.000001435 -0.000017144 0.000079595 -0.000038289 0.000035226 -0.000009603 0.000004965 -0.000045072 0.000005427 -0.000006885 -0.000097398 0.000011739 -0.000028350 0.000023016 -0.000058673 0.000030026 0.000018478 -0.000005326 0.000020590 -0.000019702 0.000026915 -0.000018156 0.000017888 0.000004466 0.000011866 0.000064273 -0.000010133 0.000025768 0.000003365 0.000000218 0.000001369 0.000040290 0.000000757 -0.000006497 -0.000032807 0.000026370 -0.000003387 0.000140748 -0.000010443 0.000006602 -0.000029739 -0.000025153 -0.000048391 0.000039773 0.000022833 0.000025236 -0.000042401 0.000089188 0.000096654 0.000013637 -0.000011295 -0.000016815 0.000009186 0.000003054 -0.000023557 -0.000032717 -0.000128268 0.000071193 0.000004145 -0.000009552 0.000004845 0.000024460 0.000009440 0.000001724 -0.000019084 0.000036206 0.000036596 0.000001392 0.000030499 0.000027818 0.000009695 -0.000004467 0.000008398 -0.000006745 0.000008231 -0.000002933 -0.000001544 -0.000006641 -0.000003018 0.000005094 0.000010236 -0.000001347 0.000018945 0.000005084 0.000004416 -0.000008559 -0.000000985 0.000010513 -0.000016636 -0.000000786 -0.000011604 -0.000001393 -0.000004136 0.000007772 -0.000001246 -0.000001903 0.000011678 -0.000012066 -0.000012493 -0.000014112 0.000003053 -0.000014226 -0.000006025 0.000005051 -0.000006073 0.000007421 0.000006058 0.000004930 0.000009177 -0.000025388 -0.000008961 0.000000153 -0.000006206 -0.000001015 -0.000009417 -0.000003945 -0.000006210 0.000003681 0.000003488 0.000004562 0.000020139 -0.000014309 -0.000005125 -0.000008176 -0.000011966 -0.000003590 -0.000005177 -0.000001891 -0.000008101 -0.000006277 0.000003075 -0.000001032 -0.000009233 0.000012552 0.000019363 -0.000017651 0.000002232 0.000005592 0.000013832 -0.000008540 0.000022248 0.000023034 0.000019417 -0.000000747 -0.000016940 -0.000003099 0.000004648 -0.000017963 0.000003205 0.000016842 -0.000014593 -0.000001878 -0.000013344 -0.000020732 376.2311999999997 AuxInfo=1/0/N:23,28,18,14,26,15,29,17,20,27,16,19,13,25,24,22,9,12,21,10,11,8,7,2,5,6,4,1,3/CRV:5.3,7.3,10.3,14.3,15.3,19.3,23.1,25.1/rA:57OOOOO1OO1CCCCCCCCCCCCCC3CCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s2s8;s11;s9;s10;s1s10;s12s13;s14s15;s4s8;s11;s3s5s11;s3s20;s13;s22;s4s7;s24;s6s24;s25;s6s26;s9;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s23;s23;s2;s26;s27;s28;s28;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000156030 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H28O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 376.2311999999997 0 1 AuxInfo=1/0/N:23,28,18,14,26,15,29,17,20,27,16,19,13,25,24,22,9,12,21,10,11,8,7,2,5,6,4,1,3/CRV:5.3,7.3,10.3,14.3,15.3,19.3,23.1,25.1/rA:57OOOOO1OO1CCCCCCCCCCCCCC3CCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s2s8;s11;s9;s10;s1s10;s12s13;s14s15;s4s8;s11;s3s5s11;s3s20;s13;s22;s4s7;s24;s6s24;s25;s6s26;s9;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s23;s23;s2;s26;s27;s28;s28;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18914.inp" -scrdir="/scratch/" chk=000156030-Freq.chk nprocshared=4 mem=3GB #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 000156030 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 16 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000338 0.000093 0.074714 0.020468 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.104901e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3067.4812296508 346 808 346 108 108 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C22H28O7 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 0 376.2311999999997 AuxInfo=1/0/N:23,28,18,14,26,15,29,17,20,27,16,19,13,25,24,22,9,12,21,10,11,8,7,2,5,6,4,1,3/CRV:5.3,7.3,10.3,14.3,15.3,19.3,23.1,25.1/rA:57OOOOO1OO1CCCCCCCCCCCCCC3CCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s2s8;s11;s9;s10;s1s10;s12s13;s14s15;s4s8;s11;s3s5s11;s3s20;s13;s22;s4s7;s24;s6s24;s25;s6s26;s9;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s23;s23;s2;s26;s27;s28;s28;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3514590 0.0938596 0.0902731 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= 26565 NPrTT= 135114 LenC2= 22544 LenP2D= 69636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 7.14D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 318 319 320 320 321 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1379.37836733323 -1379.28651947722 0.091847856006 -1379.67676930156 -0.390249824341 -1379.74190391809 -0.065134616532 -1379.89910154120 -0.157197623110 -1379.90873837465 -0.009636833451 -1379.91028501967 -0.001546645013 -1379.91064920611 -0.000364186440 -1379.91068372936 -0.000034523250 -1379.91065094511 0.000032784251 -1379.91065842779 -0.000007482682 -1379.91065190947 0.000006518319 -1379.91066105837 -0.000009148906 -1379.91066138370 -0.000000325323 -1379.91066139621 -0.000000012511 -1379.91066139699 -0.000000000785 -1379.91066139703 -0.000000000035 -1379.91066139711 -0.000000000081 -1379.91066139714 -0.000000000032 -1379.91066140 19 1.373439970671e+03 -9.357518258626e+03 3.536686396906e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382540 IEndB= 382540 NGot= 402653184 MDV= 402407347 LenX= 402407347 LenY= 402287190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652264 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= 740000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.57D-14 1.00D-09 XBig12= 3.38D+02 6.01D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.57D-14 1.00D-09 XBig12= 1.33D+02 3.09D+00. 171 vectors produced by pass 2 Test12= 2.57D-14 1.00D-09 XBig12= 4.59D-01 7.84D-02. 171 vectors produced by pass 3 Test12= 2.57D-14 1.00D-09 XBig12= 4.62D-04 1.97D-03. 110 vectors produced by pass 4 Test12= 2.57D-14 1.00D-09 XBig12= 8.71D-08 2.26D-05. 8 vectors produced by pass 5 Test12= 2.57D-14 1.00D-09 XBig12= 5.25D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 2.57D-14 1.00D-09 XBig12= 2.85D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 805 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.480 -4.265 231.579 -4.488 5.513 191.433 473.347 -35.963 431.176 -21.745 8.847 358.125 (Enter /mnt/data/applications/G09/g09/l716.exe) PT19920.400S 2017-08-31T16:12:40.000+02:00 -18.84469 -18.81274 -18.79701 -18.78752 -18.76816 -18.75562 -18.73516 -10.03395 -10.02536 -9.99009 -9.97529 -9.96911 -9.96822 -9.95885 -9.95135 -9.95020 -9.94473 -9.94031 -9.93927 -9.93448 -9.92809 -9.92640 -9.92432 -9.91462 -9.91315 -9.90459 -9.89927 -9.89585 -9.89161 -1.03252 -1.01437 -1.00009 -0.97361 -0.94721 -0.92468 -0.90921 -0.80074 -0.76794 -0.75729 -0.72866 -0.71109 -0.70258 -0.68866 -0.67963 -0.66362 -0.64537 -0.62990 -0.60771 -0.59770 -0.57276 -0.56213 -0.55274 -0.54866 -0.53689 -0.52518 -0.51448 -0.50411 -0.49211 -0.48157 -0.47010 -0.45668 -0.44888 -0.43839 -0.43222 -0.42749 -0.42334 -0.42024 -0.41371 -0.41183 -0.40598 -0.40355 -0.39996 -0.39741 -0.39185 -0.38764 -0.38307 -0.38111 -0.37308 -0.36776 -0.36464 -0.35881 -0.35547 -0.35181 -0.34586 -0.33926 -0.33573 -0.33421 -0.32921 -0.32594 -0.32314 -0.31885 -0.31710 -0.30615 -0.30381 -0.29929 -0.29519 -0.28951 -0.27825 -0.27369 -0.26909 -0.26152 -0.25562 -0.24641 -0.23183 -0.22497 -0.22409 -0.22314 -0.20020 -0.06136 -0.05021 -0.04004 -0.01458 0.00861 0.02474 0.03625 0.04611 0.05414 0.05533 0.06539 0.06645 0.07631 0.08199 0.08727 0.08913 0.09412 0.09801 0.10425 0.10681 0.10984 0.11352 0.11552 0.12120 0.12371 0.12548 0.12719 0.12761 0.13157 0.14084 0.14282 0.14401 0.14838 0.15251 0.15454 0.15814 0.16299 0.16916 0.16991 0.17579 0.18079 0.18274 0.18469 0.18865 0.18980 0.19824 0.20065 0.20617 0.21020 0.21538 0.21714 0.22141 0.22280 0.23161 0.23700 0.23940 0.24306 0.25241 0.25763 0.26050 0.26572 0.26969 0.27331 0.27665 0.27967 0.28014 0.28758 0.29507 0.29665 0.30192 0.30735 0.30976 0.31582 0.31640 0.32488 0.33166 0.33775 0.34230 0.34794 0.35212 0.36026 0.36963 0.37139 0.37466 0.37793 0.38131 0.38347 0.39136 0.39616 0.39898 0.40314 0.40489 0.41309 0.41900 0.42055 0.42566 0.43382 0.44095 0.44643 0.45203 0.45905 0.46384 0.47347 0.47704 0.48634 0.49100 0.50166 0.50975 0.51346 0.52180 0.53093 0.53282 0.54945 0.55159 0.56737 0.57020 0.58338 0.58699 0.59304 0.60393 0.60783 0.60968 0.62929 0.65074 0.65470 0.66477 0.68809 0.69439 0.69988 0.70840 0.72474 0.73804 0.74880 0.76786 0.78694 0.79361 0.80986 0.81759 0.82087 0.82884 0.83978 0.85100 0.85742 0.86630 0.86849 0.87917 0.89705 0.90655 0.90991 0.91558 0.92314 0.93405 0.94880 0.95111 0.96825 0.96998 0.98249 0.98754 0.99061 0.99608 1.01299 1.02343 1.02747 1.03651 1.04358 1.05475 1.07350 1.07794 1.09173 1.09933 1.10239 1.11122 1.11667 1.12115 1.13659 1.14343 1.15511 1.16164 1.16740 1.18085 1.19170 1.20005 1.20674 1.22110 1.23914 1.25336 1.26399 1.26787 1.29207 1.29842 1.31788 1.33021 1.33818 1.36645 1.38306 1.39170 1.42871 1.44992 1.47711 1.50467 1.53425 1.58546 1.65966 1.66721 1.73849 1.75422 1.80967 1.84332 1.86471 22.33553 22.37869 22.40240 22.45393 22.47571 22.52963 22.56053 22.56801 22.58657 22.59851 22.61709 22.62633 22.64033 22.65212 22.66232 22.67524 22.68507 22.69447 22.70846 22.71747 22.75538 22.77313 41.45286 41.51787 41.52760 41.53927 41.56105 41.59184 41.60851 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O 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 -0.323040 -0.446526 -0.209923 -0.245841 -0.225118 -0.197293 -0.270517 0.295408 -0.195070 0.355027 0.211953 -0.095640 -0.122661 -0.473479 -0.548773 -0.474259 -0.529292 -0.432079 -0.483307 -0.625199 0.126941 -0.174586 -0.755195 0.471163 0.308270 -0.395174 -0.362460 -0.763025 -0.174238 0.209680 0.146880 0.214289 0.232625 0.213742 0.213733 0.285730 0.230795 0.217972 0.255162 0.223388 0.200097 0.222233 0.296294 0.243268 0.260471 0.246232 0.224050 0.207368 0.225474 0.250096 0.373544 0.264911 0.277812 0.261342 0.250895 0.240045 0.265805 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 28 29 O O 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 -0.323040 -0.072983 -0.209923 -0.245841 -0.225118 -0.197293 -0.270517 0.295408 0.014610 0.355027 0.211953 0.051239 0.091629 -0.027112 -0.049311 -0.025493 -0.050742 -0.009749 0.056255 -0.118496 0.126941 0.049463 -0.072257 0.471163 0.308270 -0.130263 -0.084648 -0.010743 0.091566 0.00000 1.17380371e+00 -4.64102328e-01 -2.41061649e+00 3.13480330e+02 -4.26504865e+00 2.31578606e+02 -4.48808222e+00 5.51324476e+00 1.91433037e+02 -3.8932 -0.0002 0.0004 0.0006 6.3870 9.4364 23.1791 29.5610 42.6669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1075 29.4735 42.6161 45.3622 55.6685 67.1160 82.2477 93.8908 101.1465 105.1422 137.1406 146.6707 166.0305 168.2841 172.6294 178.6519 201.6732 206.8612 227.3243 232.5606 245.9402 267.6678 279.4236 302.3171 309.2687 326.2547 338.0005 343.3133 364.1287 384.6295 400.5711 415.2521 443.2483 444.6659 462.7023 480.7488 507.3755 515.4370 537.9015 542.1712 556.5608 565.5376 576.4114 588.6767 608.9471 623.5438 639.4573 666.5333 682.4224 691.4137 723.1375 730.0359 740.7931 758.6306 784.7444 785.5752 807.7780 836.8304 849.7691 865.4232 866.7931 876.7337 885.6292 891.0579 898.4369 910.2051 931.5954 938.5556 948.8526 964.6258 969.1169 976.8555 987.4549 1001.3916 1004.4832 1010.9946 1013.7039 1042.1532 1043.9873 1049.5545 1054.2632 1061.1672 1064.3624 1072.9914 1082.3475 1083.8185 1103.8661 1112.8076 1125.6360 1137.8831 1139.8602 1148.5656 1160.6226 1176.7874 1197.1976 1200.1055 1202.2045 1210.1398 1217.8011 1239.9208 1244.0795 1259.8950 1273.4716 1274.9245 1281.3992 1281.9698 1297.3254 1308.3506 1326.9524 1328.4999 1337.0507 1343.1925 1345.2714 1345.7109 1352.4932 1359.0876 1361.1120 1375.3858 1385.3847 1395.0689 1401.4707 1421.0832 1454.2892 1454.8521 1462.3424 1466.3257 1467.6312 1477.4110 1480.4218 1482.9344 1484.0086 1491.7367 1494.2401 1506.6165 1586.5386 1640.4342 1671.1739 2871.0940 2919.7014 2938.6614 2970.6329 2981.9118 2993.1126 3006.4178 3008.0820 3012.0146 3024.0009 3026.9513 3043.1841 3050.7232 3055.4004 3069.0343 3070.7756 3070.9644 3072.2823 3082.2608 3083.9153 3097.1131 3138.5078 3143.1328 3174.6437 3225.7170 3252.2024 3272.7345 3419.0162 6.0403 4.9522 5.3684 4.8273 4.3779 3.7611 5.2791 3.2877 1.8402 2.4810 4.3907 5.4100 3.4338 4.9910 4.0882 4.3402 3.8909 1.4256 2.9224 3.9649 5.1295 3.0876 3.0639 4.2326 3.4322 2.9310 6.5358 2.7186 3.5756 3.5476 4.2841 3.6297 3.0584 2.9710 3.5150 3.0856 2.5606 3.4867 2.6953 2.4126 1.5175 2.6150 3.3432 3.8233 4.1028 4.5084 3.2209 3.2310 2.8324 4.9831 4.4434 1.3745 4.9635 3.5615 3.9917 1.5784 3.0353 2.6078 5.9922 2.6268 1.4579 3.1377 1.8165 1.9426 3.0840 2.2249 1.8186 2.5906 1.8629 3.3193 2.7851 2.4636 3.5367 3.2809 2.1533 2.6080 2.4885 2.6321 1.7140 1.7590 2.4288 2.0946 1.9949 2.5391 3.1817 2.3047 2.5630 1.9834 3.0441 1.7153 1.5397 2.3383 1.9308 2.8465 1.6819 1.9043 1.4501 1.9407 1.3030 1.8427 1.4220 1.5821 1.3380 1.2187 1.1853 1.2852 1.3845 1.3225 1.4126 1.2526 1.5005 1.6357 1.4002 1.6588 1.4011 1.6634 1.7489 1.2366 1.2917 1.2173 2.5065 1.4760 1.0500 1.0643 1.0867 1.0832 1.0852 1.0728 1.0676 1.1728 3.6551 1.0941 1.1248 1.0894 6.0715 8.6005 11.6156 1.0810 1.0818 1.0829 1.0651 1.0360 1.0607 1.0373 1.0614 1.0617 1.0623 1.0842 1.0945 1.0998 1.0652 1.1002 1.0895 1.0959 1.0683 1.1010 1.1016 1.0965 1.1020 1.1015 1.1159 1.0933 1.0992 1.1079 1.0658 0.0019 0.0025 0.0057 0.0059 0.0080 0.0100 0.0210 0.0171 0.0111 0.0162 0.0487 0.0686 0.0558 0.0833 0.0718 0.0816 0.0932 0.0359 0.0890 0.1263 0.1828 0.1303 0.1409 0.2279 0.1934 0.1838 0.4399 0.1888 0.2793 0.3092 0.4050 0.3688 0.3540 0.3461 0.4434 0.4202 0.3884 0.5458 0.4595 0.4178 0.2769 0.4928 0.6545 0.7806 0.8964 1.0328 0.7760 0.8457 0.7772 1.4035 1.3690 0.4316 1.6048 1.2077 1.4483 0.5739 1.1669 1.0760 2.5494 1.1592 0.6454 1.4210 0.8395 0.9088 1.4667 1.0860 0.9299 1.3445 0.9882 1.8197 1.5411 1.3851 2.0318 1.9384 1.2801 1.5706 1.5067 1.6843 1.1007 1.1417 1.5905 1.3897 1.3315 1.7223 2.1961 1.5951 1.8401 1.4471 2.2725 1.3086 1.1787 1.8175 1.5324 2.3225 1.4203 1.6159 1.2348 1.6745 1.1386 1.6692 1.2967 1.4797 1.2784 1.1671 1.1467 1.2445 1.3729 1.3338 1.4655 1.3026 1.5804 1.7387 1.4930 1.7699 1.5100 1.8103 1.9090 1.3782 1.4607 1.3959 2.9006 1.7562 1.3083 1.3272 1.3691 1.3722 1.3772 1.3797 1.3785 1.5195 4.7426 1.4345 1.4797 1.4570 9.0042 13.6361 19.1132 5.2499 5.4333 5.5099 5.5377 5.4276 5.5985 5.5238 5.6587 5.6751 5.7233 5.8530 5.9720 6.0307 5.8588 6.1055 6.0533 6.0893 5.9413 6.1628 6.1729 6.1967 6.3958 6.4115 6.6262 6.7023 6.8499 6.9913 7.3403 0.4931 0.4543 0.2478 0.6148 1.1597 2.0883 0.4011 3.4703 0.1589 1.1806 1.8983 4.7994 0.5269 0.3993 2.9293 3.4617 2.8283 1.8963 3.4634 5.1986 1.4444 4.3857 1.4811 3.1957 16.1016 0.6897 2.3751 5.2074 5.6390 1.9896 5.1369 0.3276 3.6619 4.8925 2.5807 2.1734 19.0767 17.5414 23.6209 17.8195 83.3397 29.1937 4.1136 14.4201 13.0473 1.5210 14.5101 7.1736 1.4645 6.6965 10.5632 18.8961 1.2759 10.0162 7.7849 77.6727 21.6130 3.4105 29.4014 44.0801 7.0208 14.4229 8.4758 1.1503 74.2085 2.9578 19.0179 15.1026 20.7646 20.1015 3.0847 20.9386 26.5457 48.7140 123.9786 7.0743 29.5401 86.8209 18.1508 11.4733 54.5512 11.4628 30.3991 3.0778 110.2643 7.9347 14.9987 39.6920 9.4295 11.3819 25.4381 17.3867 11.9850 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