Gaussian 09 GINC-KIMIK2025 CBGUSER 000102164 EM64L-G09RevD.01 27-Jul-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 288.2121999999998 0 1 AuxInfo=1/0/N:20,15,19,17,14,21,12,18,13,22,9,16,23,6,5,11,7,10,4,8,3,2,1/CRV:10.3,12.3,13.3,21.1/rA:53OOO1CCCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s7;s2s7s9;s5;s8s12;s6;s4;s10;s14s16;s10;s8;s10;s18;s16;s3s21s22;s5;s6;s7;s9;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s1;s21;s21;s2;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18851.inp" -scrdir="/scratch/" chk=000102164.chk nprocshared=4 mem=7GB #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 000102164 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 8 49 11 52 23 5 8 9 15 6 12 24 7 14 25 10 11 26 13 19 11 27 28 16 18 20 29 13 30 31 32 33 17 34 35 36 37 38 17 22 39 40 21 41 42 43 44 45 46 47 48 23 50 51 23 53 1.4257 0.9726 1.427 0.9724 1.2289 1.5413 1.5605 1.5323 1.5561 1.5336 1.5264 1.1007 1.5668 1.5336 1.0952 1.5927 1.5642 1.1024 1.5507 1.5339 1.5437 1.0976 1.0976 1.5388 1.5574 1.5462 1.0937 1.5393 1.095 1.0959 1.0965 1.0962 1.5203 1.0961 1.0976 1.0928 1.0947 1.0963 1.5089 1.3438 1.0969 1.097 1.5212 1.0988 1.0954 1.0966 1.0934 1.0956 1.0963 1.0941 1.095 1.5029 1.0957 1.0945 1.4787 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 5 5 5 8 8 9 4 4 4 6 6 12 5 5 5 7 7 14 6 6 6 10 10 11 1 1 1 4 4 13 4 4 4 11 11 27 7 7 7 16 16 18 2 2 2 7 7 9 5 5 5 13 13 30 8 8 8 12 12 32 6 6 6 17 17 34 4 4 4 36 36 37 10 10 17 14 14 14 16 16 39 10 10 10 21 21 41 8 8 8 43 43 44 10 10 10 46 46 47 18 18 18 23 23 50 16 16 23 3 3 21 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 49 52 8 9 15 9 15 15 6 12 24 12 24 24 7 14 25 14 25 25 10 11 26 11 26 26 4 13 19 13 19 19 11 27 28 27 28 28 16 18 20 18 20 20 7 9 29 9 29 29 13 30 31 30 31 31 12 32 33 32 33 33 17 34 35 34 35 35 36 37 38 37 38 38 17 22 22 16 39 40 39 40 40 21 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 23 50 51 50 51 51 23 53 53 21 22 22 107.6911 107.6784 100.7124 107.2353 113.6848 116.8768 109.4943 108.7974 112.9421 103.4286 109.0619 118.3516 106.281 106.4009 109.7833 110.9978 108.8672 110.3378 109.5511 107.2492 111.8776 111.3439 106.3793 115.32 105.4847 105.6493 111.85 109.0161 106.6041 103.1374 115.7518 110.376 112.5325 110.9447 110.6051 107.6166 109.7405 105.0977 109.5634 109.6634 111.4825 109.4438 108.1532 108.496 110.3039 106.3076 107.0127 113.5908 109.8877 109.4824 104.7631 111.8513 111.4577 111.0767 110.2439 107.4888 106.8823 111.7118 111.638 109.9605 110.2018 106.4797 110.9157 110.327 110.2389 108.4541 109.9302 106.8758 113.1315 112.4112 110.5378 106.7176 106.5213 107.1492 116.8696 124.4299 118.6923 111.7545 109.7225 108.5942 109.0277 111.4235 106.1586 114.2212 109.3973 110.7187 107.9733 107.2267 107.0189 110.3106 112.937 111.0526 107.8604 105.6869 108.685 111.5222 112.4136 111.5303 106.7298 106.9168 107.4137 110.3565 109.1205 111.8741 108.536 108.7809 108.0895 121.4528 121.9214 116.5315 121.9681 120.0295 117.8755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 49 49 49 52 52 52 8 8 8 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 9 9 9 4 4 4 12 12 12 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 14 14 14 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 11 11 11 26 26 26 6 6 6 10 10 10 26 26 26 1 1 1 4 4 4 19 19 19 1 1 1 4 4 4 13 13 13 4 4 4 27 27 27 28 28 28 7 7 18 18 20 20 7 7 7 16 16 16 20 20 20 7 7 7 16 16 16 18 18 18 5 5 5 30 30 30 31 31 31 6 6 6 34 34 34 35 35 35 10 10 10 22 22 22 10 10 17 17 10 10 10 41 41 41 42 42 42 18 18 50 50 51 51 16 16 53 53 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 8 8 8 11 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 4 13 19 7 9 29 6 12 24 6 12 24 6 12 24 1 13 19 1 13 19 1 13 19 11 27 28 11 27 28 11 27 28 36 37 38 36 37 38 36 37 38 7 14 25 7 14 25 7 14 25 13 30 31 13 30 31 13 30 31 10 11 26 10 11 26 10 11 26 17 34 35 17 34 35 17 34 35 16 18 20 16 18 20 16 18 20 2 9 29 2 9 29 2 9 29 12 32 33 12 32 33 12 32 33 43 44 45 43 44 45 43 44 45 2 7 29 2 7 29 2 7 29 17 22 17 22 17 22 21 41 42 21 41 42 21 41 42 46 47 48 46 47 48 46 47 48 8 32 33 8 32 33 8 32 33 16 39 40 16 39 40 16 39 40 14 39 40 14 39 40 23 53 23 53 23 50 51 23 50 51 23 50 51 3 22 3 22 3 22 3 21 3 21 -62.458 -175.862 64.9897 176.1237 -60.3136 56.6174 174.9611 45.8202 -67.1116 -62.3274 168.5317 55.5999 57.9699 -71.1711 175.8972 -156.7972 -39.7917 80.842 87.4844 -155.5101 -34.8763 -36.7535 80.2521 -159.1142 57.1126 -63.5272 -179.7499 169.1625 48.5228 -67.6999 -66.2464 173.1139 56.8912 -58.4307 62.5353 -177.7883 -170.1836 -49.2176 70.4587 60.9814 -178.0526 -58.3763 59.8148 -177.9306 -60.1026 -179.1904 -56.9358 60.8922 -59.7286 62.526 -179.646 -33.8495 -154.2709 85.3635 -159.5972 79.9814 -40.3842 81.0033 -39.4182 -159.7837 178.8399 -50.4894 64.1382 56.1937 -173.1356 -58.508 -61.6603 69.0104 -176.3621 178.7784 58.5826 -59.2268 -59.2899 -179.4856 62.7049 59.9713 -60.2244 -178.0339 -48.7046 -168.846 70.9776 -177.3042 62.5544 -57.622 66.5454 -53.596 -173.7724 167.1783 47.9511 -75.0728 -63.9585 176.8143 53.7904 52.0983 -67.1289 169.8472 138.7162 18.3959 -100.7112 19.7247 -100.5955 140.2974 -104.5123 135.1674 16.0603 57.5575 178.3371 -59.2756 -177.3403 -56.5606 65.8266 -60.7018 60.0779 -177.5349 -173.9145 -52.4292 70.8168 -51.381 70.1043 -166.6497 62.4659 -176.0489 -52.8028 47.3775 -133.6785 167.6529 -13.4032 -74.3262 104.6177 163.7239 42.5847 -75.1214 43.5096 -77.6296 164.6644 -74.2969 164.5639 46.8578 -172.6147 -52.7884 67.9239 -52.1015 67.7248 -171.563 66.5238 -173.6498 -52.9376 8.4177 129.8526 -113.0677 129.3525 -109.2125 7.8672 -111.6085 9.8264 126.9061 56.1282 -64.9332 179.4387 177.432 56.3706 -59.2575 -66.0467 172.8919 57.2638 -51.7893 69.6745 -173.4825 129.2037 -109.3325 7.5105 -4.6889 178.9644 174.2372 -2.1095 -55.3165 -174.4933 65.9483 66.6076 -52.5691 -172.1275 -178.3846 62.4386 -57.1197 -147.8214 36.2751 -28.2902 155.8062 89.0921 -86.8115 176.7982 -7.2156 -6.6673 169.3189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 19701 NPrTT= 98476 LenC2= 17672 LenP2D= 56196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.13D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00233 0.00255 0.00305 0.00323 0.00402 0.00525 0.00550 0.00690 0.00742 0.00811 0.01125 0.01179 0.01332 0.01442 0.01663 0.01970 0.02156 0.02413 0.02733 0.02893 0.03230 0.03295 0.03486 0.03759 0.04011 0.04050 0.04240 0.04281 0.04374 0.04633 0.04668 0.04765 0.04824 0.04894 0.05017 0.05065 0.05141 0.05207 0.05235 0.05318 0.05371 0.05425 0.05448 0.05483 0.05519 0.05579 0.05653 0.05736 0.05756 0.05831 0.06031 0.06150 0.06574 0.06947 0.06993 0.07352 0.07444 0.07591 0.07882 0.07919 0.07951 0.08133 0.08494 0.08573 0.09193 0.09272 0.09459 0.09938 0.11377 0.11519 0.11955 0.12234 0.13786 0.14390 0.14831 0.15438 0.15771 0.15912 0.15971 0.15997 0.15999 0.16000 0.16000 0.16017 0.16037 0.16074 0.16220 0.16403 0.16673 0.17494 0.18185 0.18732 0.19281 0.19949 0.21572 0.21881 0.23516 0.24686 0.24938 0.25362 0.26008 0.26447 0.26660 0.26948 0.27204 0.27848 0.28283 0.28417 0.28633 0.28711 0.28893 0.29079 0.29232 0.29683 0.30458 0.31564 0.32494 0.33174 0.33458 0.33692 0.33875 0.33946 0.33948 0.33977 0.34029 0.34045 0.34067 0.34084 0.34090 0.34110 0.34116 0.34138 0.34143 0.34169 0.34215 0.34232 0.34242 0.34279 0.34289 0.34340 0.34400 0.34473 0.34556 0.35241 0.35583 0.36771 0.40233 0.41828 0.52785 0.52953 0.54671 0.88201 RFO step: Lambda=-2.86812578D-07. 1 2 0.00093068 0.00000089 0.00000082 0.00000026 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 2.80394 1.87445 2.79977 1.87400 2.40163 2.94494 2.99372 2.91804 2.93839 2.91739 2.92847 2.10508 2.97142 2.91186 2.10042 3.00963 2.94507 2.10370 2.96208 2.91785 2.93618 2.09256 2.10322 2.92096 2.95615 2.95464 2.09836 2.95693 2.08614 2.09090 2.08496 2.08700 2.91457 2.09052 2.09649 2.08511 2.08266 2.08660 2.86345 2.59544 2.10080 2.08820 2.91244 2.09576 2.07831 2.08691 2.08760 2.09293 2.08615 2.08949 2.08599 2.88160 2.08793 2.09711 2.79017 2.07579 1.89679 1.88323 1.75703 1.87051 1.96840 2.05528 1.88642 1.92256 1.98245 1.80871 1.86327 2.08664 1.84444 1.86554 1.90642 1.94492 1.90166 1.94039 1.90264 1.86673 1.99281 1.88534 1.85883 1.99766 1.85446 1.86531 1.97402 1.85062 1.88453 1.79750 1.99708 1.95477 1.95047 1.93908 1.93461 1.86991 1.89195 1.87475 1.94096 1.90275 1.92803 1.88731 1.87818 1.92625 1.91433 1.89137 1.88914 1.96706 1.89737 1.90308 1.81265 1.96125 1.93051 1.95316 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0.00074 0.00066 0.00067 0.00080 0.00056 0.00061 0.00054 0.00067 0.00072 0.00066 0.00067 0.00072 0.00066 0.00063 0.00060 0.00072 0.00042 0.00040 0.00052 0.00043 0.00040 0.00052 -0.00038 -0.00040 -0.00040 -0.00024 -0.00025 -0.00025 -0.00035 -0.00037 -0.00037 0.00027 0.00018 0.00029 0.00017 0.00008 0.00020 0.00030 0.00020 0.00032 -0.00004 0.00084 0.00033 -0.00004 0.00083 0.00033 -0.00001 0.00086 0.00036 0.00008 0.00006 0.00006 0.00015 0.00012 0.00013 0.00010 0.00007 0.00008 0.00016 0.00044 0.00026 -0.00080 -0.00052 -0.00069 -0.00025 0.00003 -0.00014 -0.00061 -0.00066 -0.00048 0.00014 0.00009 0.00027 -0.00025 -0.00030 -0.00013 -0.00041 -0.00040 -0.00028 -0.00039 -0.00038 -0.00026 -0.00056 -0.00054 -0.00043 0.00020 0.00019 0.00033 0.00010 0.00009 0.00024 0.00027 0.00026 0.00041 -0.00003 0.00001 -0.00003 -0.00001 0.00003 -0.00001 -0.00011 -0.00007 -0.00011 -0.00045 -0.00045 -0.00075 -0.00075 -0.00086 -0.00086 0.00058 0.00066 0.00069 0.00074 0.00082 0.00085 0.00097 0.00105 0.00108 0.00013 0.00010 0.00011 0.00031 0.00028 0.00029 0.00007 0.00004 0.00005 0.00009 0.00002 -0.00001 0.00007 0.00000 -0.00002 0.00005 -0.00002 -0.00005 -0.00029 -0.00033 -0.00024 -0.00024 -0.00028 -0.00019 -0.00024 -0.00028 -0.00019 0.00048 0.00059 0.00047 0.00049 0.00060 0.00048 -0.00021 0.00005 -0.00021 0.00004 0.00033 0.00043 0.00045 0.00023 0.00032 0.00035 0.00030 0.00040 0.00042 -0.00170 -0.00130 -0.00168 -0.00128 -0.00200 -0.00160 0.00171 0.00131 0.00146 0.00107 2.80395 1.87442 2.79981 1.87395 2.40166 2.94503 2.99382 2.91796 2.93837 2.91741 2.92835 2.10502 2.97142 2.91191 2.10038 3.00970 2.94504 2.10362 2.96205 2.91780 2.93627 2.09249 2.10317 2.92092 2.95603 2.95479 2.09826 2.95682 2.08614 2.09086 2.08493 2.08697 2.91456 2.09047 2.09645 2.08511 2.08261 2.08663 2.86339 2.59546 2.10076 2.08819 2.91221 2.09583 2.07834 2.08687 2.08759 2.09286 2.08612 2.08943 2.08597 2.88155 2.08791 2.09710 2.79005 2.07574 1.89686 1.88344 1.75718 1.87040 1.96841 2.05530 1.88646 1.92248 1.98247 1.80883 1.86326 2.08658 1.84440 1.86551 1.90651 1.94490 1.90165 1.94034 1.90261 1.86675 1.99292 1.88574 1.85857 1.99800 1.85425 1.86482 1.97398 1.85061 1.88440 1.79757 1.99717 1.95480 1.95034 1.93917 1.93475 1.86990 1.89193 1.87468 1.94099 1.90257 1.92843 1.88716 1.87804 1.92629 1.91432 1.89137 1.88923 1.96714 1.89740 1.90289 1.81275 1.96115 1.93051 1.95322 1.93842 1.86916 1.87541 1.88943 1.92472 1.95712 1.94845 1.86832 1.92273 1.91807 1.92069 1.91351 1.91793 1.87024 1.95954 1.95053 1.92142 1.88703 1.88287 1.85836 2.06758 2.13226 2.08236 1.94157 1.88582 1.94317 1.90820 1.91941 1.86344 1.98712 1.88387 1.90237 1.89321 1.93223 1.86016 1.90147 1.95867 1.95428 1.88438 1.88324 1.87911 1.93597 1.95138 1.92010 1.87431 1.88593 1.89414 1.95272 1.94310 1.93324 1.89657 1.88160 1.85274 2.17549 2.09510 2.01186 2.13702 2.12066 2.02510 -1.34620 2.97975 0.88192 -3.01657 -0.86247 1.19893 3.10154 0.81028 -1.15594 -1.02329 2.96863 1.00241 1.09526 -1.19600 3.12096 -2.67566 -0.68618 1.43980 1.58262 -2.71107 -0.58510 -0.60864 1.38085 -2.77637 0.96697 -1.12052 3.07947 2.92946 0.84197 -1.24122 -1.18026 3.01543 0.93224 -0.96235 1.16152 -3.06030 -2.88921 -0.76534 1.29602 1.12638 -3.03293 -0.97157 1.05763 -3.07484 -1.01913 -3.08037 -0.92966 1.12605 -0.97913 1.17158 -3.05589 -0.61013 -2.72448 1.47082 -2.83812 1.33071 -0.75717 1.35446 -0.75989 -2.84778 3.05080 -0.98773 1.01024 0.89738 -3.14114 -1.14317 -1.15622 1.08844 3.08641 3.11353 1.00333 -1.05225 -1.03836 3.13463 1.07905 1.03689 -1.07331 -3.12889 -0.70209 -2.78117 1.38234 -2.88863 1.31549 -0.80419 1.34095 -0.73812 -2.85780 3.09782 0.98895 -1.12274 -0.94358 -3.05246 1.11904 1.10399 -1.00488 -3.11657 2.40171 0.28451 -1.75414 0.32426 -1.79294 2.45160 -1.83010 2.33588 0.29723 1.00545 3.09128 -1.07623 -3.06303 -0.97720 1.13848 -1.02561 1.06022 -3.10728 -3.13301 -1.01107 1.09748 -1.00516 1.11678 -3.05785 1.01299 3.13493 -1.03970 0.70813 -2.48171 2.79639 -0.39345 -1.40610 1.68725 2.99091 0.88807 -1.12572 0.87861 -1.22423 3.04517 -1.17130 3.00905 0.99526 -3.01490 -0.92328 1.18264 -0.89282 1.19880 -2.97847 1.16270 -3.02886 -0.92294 0.16921 2.24340 -1.94327 2.28887 -1.92012 0.17640 -1.90632 0.16787 2.26439 1.01130 -1.08337 -3.12433 3.12422 1.02955 -1.01140 -1.10775 3.08076 1.03981 -0.87473 1.20664 -3.03585 2.31370 -1.88812 0.15257 -0.03315 -3.13119 3.05980 -0.03824 -0.95431 -3.08030 1.14561 1.14328 -0.98271 -3.03999 -3.10468 1.05252 -1.00476 -2.68028 0.49160 -0.52778 2.64410 1.47311 -1.63819 -3.12151 -0.00989 -0.02160 3.09001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000019 0.007454 0.000931 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.018349e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 8 49 11 52 23 5 8 9 15 6 12 24 7 14 25 10 11 26 13 19 11 27 28 16 18 20 29 13 30 31 32 33 17 34 35 36 37 38 17 22 39 40 21 41 42 43 44 45 46 47 48 23 50 51 23 53 1.4838 0.9919 1.4816 0.9917 1.2709 1.5584 1.5842 1.5442 1.5549 1.5438 1.5497 1.114 1.5724 1.5409 1.1115 1.5926 1.5585 1.1132 1.5675 1.5441 1.5538 1.1073 1.113 1.5457 1.5643 1.5635 1.1104 1.5647 1.1039 1.1065 1.1033 1.1044 1.5423 1.1063 1.1094 1.1034 1.1021 1.1042 1.5153 1.3734 1.1117 1.105 1.5412 1.109 1.0998 1.1043 1.1047 1.1075 1.1039 1.1057 1.1039 1.5249 1.1049 1.1097 1.4765 1.0985 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 8 11 5 5 5 8 8 9 4 4 4 6 6 12 5 5 5 7 7 14 6 6 6 10 10 11 1 1 1 4 4 13 4 4 4 11 11 27 7 7 7 16 16 18 2 2 2 7 7 9 5 5 5 13 13 30 8 8 8 12 12 32 6 6 6 17 17 34 4 4 4 36 36 37 10 10 17 14 14 14 16 16 39 10 10 10 21 21 41 8 8 8 43 43 44 10 10 10 46 46 47 18 18 18 23 23 50 16 16 23 3 3 21 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 49 52 8 9 15 9 15 15 6 12 24 12 24 24 7 14 25 14 25 25 10 11 26 11 26 26 4 13 19 13 19 19 11 27 28 27 28 28 16 18 20 18 20 20 7 9 29 9 29 29 13 30 31 30 31 31 12 32 33 32 33 33 17 34 35 34 35 35 36 37 38 37 38 38 17 22 22 16 39 40 39 40 40 21 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 23 50 51 50 51 51 23 53 53 21 22 22 108.6783 107.9013 100.6704 107.1723 112.7812 117.759 108.0841 110.1547 113.5862 103.6313 106.7574 119.5554 105.6788 106.8876 109.2297 111.4355 108.9573 111.1764 109.013 106.9558 114.1797 108.022 106.5032 114.4575 106.2529 106.8744 113.1029 106.0328 107.9754 102.9891 114.4243 111.9998 111.7537 111.1011 110.8448 107.1381 108.401 107.4154 111.2088 109.0198 110.4681 108.1349 107.6118 110.3661 109.6828 108.3676 108.2397 112.7044 108.7113 109.0386 103.8572 112.3711 110.6102 111.9078 111.0651 107.0973 107.4479 108.2619 110.2788 112.1355 111.6347 107.0497 110.1595 109.8964 110.051 109.6375 109.8911 107.1553 112.2719 111.7587 110.0844 108.1199 107.8879 106.4725 118.4575 122.1764 119.3093 111.233 108.0473 111.3403 109.3361 109.9754 106.7705 113.8521 107.9421 109.0004 108.475 110.7028 106.5775 108.948 112.2181 111.9742 107.9693 107.9059 107.6603 110.917 111.8079 110.014 107.3934 108.0576 108.5244 111.8825 111.3268 110.7512 108.6723 107.811 106.1656 124.6522 120.0425 115.263 122.4525 121.5092 116.0156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 49 49 49 52 52 52 8 8 8 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 9 9 9 4 4 4 12 12 12 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 14 14 14 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 11 11 11 26 26 26 6 6 6 10 10 10 26 26 26 1 1 1 4 4 4 19 19 19 1 1 1 4 4 4 13 13 13 4 4 4 27 27 27 28 28 28 7 7 18 18 20 20 7 7 7 16 16 16 20 20 20 7 7 7 16 16 16 18 18 18 5 5 5 30 30 30 31 31 31 6 6 6 34 34 34 35 35 35 10 10 10 22 22 22 10 10 17 17 10 10 10 41 41 41 42 42 42 18 18 50 50 51 51 16 16 53 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 8 8 8 11 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 4 13 19 7 9 29 6 12 24 6 12 24 6 12 24 1 13 19 1 13 19 1 13 19 11 27 28 11 27 28 11 27 28 36 37 38 36 37 38 36 37 38 7 14 25 7 14 25 7 14 25 13 30 31 13 30 31 13 30 31 10 11 26 10 11 26 10 11 26 17 34 35 17 34 35 17 34 35 16 18 20 16 18 20 16 18 20 2 9 29 2 9 29 2 9 29 12 32 33 12 32 33 12 32 33 43 44 45 43 44 45 43 44 45 2 7 29 2 7 29 2 7 29 17 22 17 22 17 22 21 41 42 21 41 42 21 41 42 46 47 48 46 47 48 46 47 48 8 32 33 8 32 33 8 32 33 16 39 40 16 39 40 16 39 40 14 39 40 14 39 40 23 53 23 53 23 50 51 23 50 51 23 50 51 3 22 3 22 3 22 3 21 3 -77.3241 170.5377 50.3391 -172.6057 -49.1904 68.9297 177.7336 46.4561 -66.1996 -58.6048 170.1177 57.462 62.7897 -68.4879 178.8565 -153.3367 -39.348 82.4535 90.6435 -155.3679 -33.5663 -34.9103 79.0783 -159.1201 55.3715 -64.2361 176.4097 167.8073 48.1997 -71.1545 -67.6624 172.73 53.3757 -55.1743 66.5161 -175.3836 -165.5639 -43.8734 74.2268 64.5125 -173.7971 -55.6968 60.6197 -176.1527 -58.3691 -176.4787 -53.251 64.5326 -56.0797 67.148 -175.0684 -34.9731 -156.1115 84.2552 -162.6223 76.2393 -43.3941 77.588 -43.5504 -163.1838 174.7999 -56.6405 57.8635 51.4185 -180.022 -65.5179 -66.2459 62.3136 176.8177 178.3875 57.4837 -60.2926 -59.5021 179.5941 61.8178 59.4034 -61.5004 -179.2767 -40.236 -159.3741 79.1874 -165.4605 75.4014 -46.0372 76.8448 -42.2934 -163.7319 177.5271 56.7002 -64.3007 -54.0714 -174.8982 64.1009 63.2685 -57.5583 -178.5592 137.6317 16.3242 -100.4887 18.6015 -102.706 140.4812 -104.8251 133.8674 17.0545 57.5967 177.1066 -61.6823 -175.5044 -55.9945 65.2166 -58.7785 60.7314 -178.0575 -179.5068 -57.9311 62.8829 -57.5905 63.9851 -175.2009 58.0465 179.6222 -59.5639 40.5984 -142.1657 160.2643 -22.4998 -80.5141 96.7217 171.3332 50.8451 -64.5384 50.2981 -70.1901 174.4265 -67.1662 172.3457 56.9622 -172.7482 -52.9056 67.7542 -51.1727 68.67 -170.6703 66.6139 -173.5434 -52.8837 9.6903 128.5365 -111.3404 131.1387 -110.0151 10.108 -109.2266 9.6196 129.7427 57.9595 -62.0538 -178.9971 179.0183 59.0049 -57.9384 -63.4556 176.531 59.5877 -50.1457 69.1011 -173.9685 132.5373 -108.2159 8.7145 -1.8875 -179.4068 175.3255 -2.1937 -54.6968 -176.5123 65.6128 65.4918 -56.3237 -174.1986 -177.9025 60.282 -57.5928 -153.4715 28.2412 -30.1435 151.5692 84.5175 -93.7697 -178.9469 -0.6421 -1.3214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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AuxInfo=1/0/N:20,15,19,17,14,21,12,18,13,22,9,16,23,6,5,11,7,10,4,8,3,2,1/CRV:10.3,12.3,13.3,21.1/rA:53OOO1CCCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s7;s2s7s9;s5;s8s12;s6;s4;s10;s14s16;s10;s8;s10;s18;s16;s3s21s22;s5;s6;s7;s9;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s1;s21;s21;s2;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5985370 0.1509604 0.1360230 -9.95412 -9.92445 -9.92006 -9.91091 -9.91051 -9.90376 -9.89841 -9.89746 -9.89732 -9.89485 -9.89069 -9.88933 -9.88825 -9.88577 -9.88555 -9.88432 -9.88383 -9.88079 -0.95344 -0.94871 -0.94681 -0.80007 -0.78161 -0.73400 -0.72417 -0.70397 -0.68588 -0.66913 -0.66177 -0.64105 -0.62766 -0.60373 -0.58775 -0.57679 -0.55946 -0.53933 -0.52390 -0.50480 -0.49726 -0.48902 -0.47228 -0.45396 -0.44572 -0.43512 -0.42917 -0.42412 -0.41715 -0.40448 -0.40257 -0.39276 -0.38596 -0.38138 -0.37390 -0.36966 -0.36406 -0.35877 -0.35709 -0.35283 -0.34943 -0.34632 -0.33382 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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 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-0.00205 0.01640 0.00907 -0.00347 0.00244 -0.00478 0.00434 -0.00703 0.00149 0.00012 0.00056 -0.00023 0.00096 -0.00232 0.00025 0.00207 -0.00144 0.00560 0.00876 0.01377 -0.00405 0.00001 0.00056 0.00030 0.00006 0.00009 -0.00037 0.00233 -0.00048 0.00017 -0.00330 0.00381 -0.00054 0.00036 0.00003 0.00157 -0.00029 0.00021 0.00012 0.00271 -0.00118 -0.00012 -0.00006 0.00005 0.00004 -0.00084 -0.00031 0.00384 -0.00077 0.01888 -0.00326 -0.00599 0.00628 -0.00736 -0.01208 -0.00379 0.00563 0.01371 0.00649 0.00088 -0.00847 0.00037 -0.00419 -0.00827 0.00622 0.01087 -0.00315 -0.00397 0.00716 0.00538 0.01197 -0.04279 -0.01271 -0.01618 0.00151 0.03134 -0.01633 -0.00918 -0.04039 0.04364 -0.00407 -0.08062 -0.01305 -0.03580 0.01453 0.05900 0.03407 -0.05730 0.01537 -0.01467 -0.01139 -0.06460 -0.00826 -0.05328 0.00919 -0.04113 0.01475 0.02887 -0.04084 0.05963 -0.03331 0.00010 0.00757 0.00400 -0.03988 -0.01635 0.02742 0.00119 -0.00766 0.00287 -0.03889 -0.02920 0.05093 -0.06929 0.00658 -0.04672 -0.00527 0.01186 0.01186 -0.06989 0.09353 0.00129 -0.06852 -0.00144 -0.22675 -0.09069 -0.20739 0.19935 0.15382 0.07600 0.21498 0.13050 0.09873 -0.06693 0.02216 -0.09395 0.03498 0.01160 -0.00408 0.10946 0.10384 -0.11765 -0.00467 0.07876 0.44411 0.14727 0.15693 0.24652 -0.28527 0.18154 -0.34866 0.00601 -0.16810 -0.36326 0.22929 0.09074 -0.11839 0.06625 -0.14722 0.09132 0.14245 -0.26112 0.83620 0.04277 -0.42443 -0.18328 0.46183 -1.20152 -0.29756 -0.46604 -1.03267 0.53587 -0.02978 -0.66784 -0.19582 0.64930 1.19225 0.03149 0.53104 0.74651 -0.14113 0.96232 -0.49771 0.88217 0.16934 -0.01171 0.62196 0.18578 0.58421 0.12557 0.53253 -0.78523 0.19165 -0.23652 -0.77108 0.04035 0.35043 0.32535 0.01452 0.49217 0.11440 -0.15514 -0.02957 0.37846 0.42311 0.15989 -1.09982 -0.62629 -0.90837 -0.85906 0.45005 0.33507 -0.17930 -0.12957 -1.63897 0.58169 -1.01289 -1.43098 -1.44699 0.95601 1.67876 1.07328 2.32643 -0.04103 -0.25426 -0.64592 -0.30501 -0.01512 -0.14662 0.17888 -0.23784 0.49257 0.13228 -0.00940 -0.25177 0.01490 0.05734 0.16436 0.30198 0.03652 0.00267 0.94268 0.30510 -0.25473 0.14299 -0.78399 -0.61212 -0.11204 -0.70768 -1.20239 1.27694 -0.05722 0.24595 0.00565 -0.03217 0.29045 0.33837 -0.40958 -1.02204 0.61154 -0.09641 0.23056 -0.85909 -0.07508 0.02440 0.22946 -0.63104 0.02462 0.43400 -0.12298 -0.43542 -1.37309 0.79202 -0.39349 -1.02144 -0.43411 1.78595 -3.52839 -1.41889 -0.57576 -0.03520 -0.23155 -0.56305 1.16584 1.42669 0.42567 -0.49542 0.03036 0.30735 0.00383 -0.05182 -0.10767 -0.10178 0.01184 -0.03328 0.07838 -0.08172 0.12990 -0.03864 -0.00160 0.00677 0.00612 -0.00047 0.07784 0.00526 -0.06367 -0.02461 -0.01299 -0.07247 -0.09836 0.16947 -0.00343 0.01398 -0.00875 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -4.8014 1.0249 -2.0592 5.3239 -188.6073 -126.6410 -140.0221 -3.2387 -15.2543 -2.5281 -36.8505 25.1158 11.7347 -3.2387 -15.2543 -2.5281 -131.4810 24.4085 7.7469 -8.8308 29.3708 -40.2662 -1.6273 -3.9422 -5.5793 1.3176 -10436.4327 -1610.2980 -878.2256 47.9246 -463.6165 -114.0093 -23.8847 28.0551 5.3913 -1499.6370 -1549.3967 -443.3613 14.6951 27.2148 14.1064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:20,15,19,17,14,21,12,18,13,22,9,16,23,6,5,11,7,10,4,8,3,2,1/CRV:10.3,12.3,13.3,21.1/rA:53OOO1CCCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s7;s2s7s9;s5;s8s12;s6;s4;s10;s14s16;s10;s8;s10;s18;s16;s3s21s22;s5;s6;s7;s9;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s1;s21;s21;s2;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5962548 0.1462946 0.1317361 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 19701 NPrTT= 98476 LenC2= 17597 LenP2D= 55869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.50D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1003.87990221215 -1004.08424626761 -0.204344055468 -1004.34085446310 -0.256608195489 -1001.52908288608 2.811771577021 -1004.12573437453 -2.596651488450 -1004.42305426109 -0.297319886557 -1004.43627458675 -0.013220325661 -1004.43690568032 -0.000631093574 -1004.43711156909 -0.000205888770 -1004.43711490949 -0.000003340394 -1004.43710514625 0.000009763234 -1004.43710617894 -0.000001032688 -1004.43710602834 0.000000150606 -1004.43710628178 -0.000000253442 -1004.43710628926 -0.000000007479 -1004.43710628987 -0.000000000610 -1004.43710628998 -0.000000000115 -1004.43710629001 -0.000000000024 -1004.43710629 18 1.000556287665e+03 -6.661798488040e+03 2.495798684832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825486. IVT= 274436 IEndB= 274436 NGot= 939524096 MDV= 49019551 LenX= 49019551 LenY= 48935010 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88900533e+00 4.03210644e-01 -8.10132772e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027145505 -0.002330498 -0.019189003 0.026812802 0.011648682 0.019000201 0.054972227 -0.006223578 0.027119105 0.006881080 0.005050762 0.001037994 0.007321261 -0.000578805 -0.008785589 -0.000432258 0.002742596 0.008517591 0.000702825 0.000456142 -0.003800942 0.004738986 -0.011462450 0.010606368 -0.003587299 -0.008727328 0.000543643 0.000605679 0.008234554 0.003503481 -0.007512854 -0.018564062 -0.005325293 0.002174252 -0.009361104 0.000039357 -0.005322149 -0.005850513 -0.001094051 -0.005549279 0.001916143 -0.003853983 -0.001549054 -0.003615336 0.003741509 -0.025052328 -0.006403709 -0.007548812 0.004113892 -0.001736556 0.002795858 -0.003448089 0.002331404 -0.003125365 0.003150428 0.002131485 0.003598599 -0.001059527 -0.001479663 -0.004312125 -0.004075510 -0.000618183 0.005408284 0.014217293 0.016957802 0.003658222 -0.029253493 -0.007197515 -0.017838633 0.000531326 0.004632086 0.007181069 -0.001150405 -0.000155455 -0.009084345 -0.000182053 0.000178751 0.007203835 0.002804738 -0.002181309 0.006354289 -0.002161705 0.009590151 -0.005926634 -0.002281567 -0.004580448 -0.012846350 0.002052263 -0.005809417 0.001863309 0.002844265 -0.002568632 -0.006122669 -0.005196353 0.004312186 -0.003108458 -0.004116520 0.000783669 0.004680541 -0.005537758 -0.004677236 -0.001279660 0.000503598 0.000860806 0.007337499 0.007948572 -0.000004286 -0.000751353 -0.004658992 -0.003785836 -0.000876093 -0.003848816 0.003872797 -0.000531258 -0.002757726 -0.000637501 -0.008618981 0.006855386 -0.002730274 0.001231146 -0.003232860 0.000770030 0.004093350 -0.007235169 0.002418061 0.000369250 -0.004595502 -0.004272750 -0.001319270 0.005357548 -0.002147291 0.004765229 0.003733168 0.007890587 0.001683336 0.005536183 -0.000947225 -0.000725630 -0.004364048 -0.005041441 -0.003385743 -0.002235440 0.006098586 -0.000043016 -0.001424022 0.017478102 -0.000143249 0.005807095 0.003635463 0.000415381 0.002707686 0.000881604 -0.007995932 -0.006508820 0.015207419 -0.001558741 0.003102551 -0.006391466 0.002442730 0.054972227 0.008842133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1004.45553151214 -1004.45561284995 -0.000081337813 -1004.45561209030 0.000000759652 -1004.45545210121 0.000159989093 -1004.45545056847 0.000001532739 -1004.45545301360 -0.000002445136 -1004.45545327224 -0.000000258632 -1004.45545335385 -0.000000081617 -1004.45545335647 -0.000000002618 -1004.45545335685 -0.000000000376 -1004.45545335679 0.000000000057 -1004.45545336 11 9.992736714165e+02 -6.615566301444e+03 2.473496036066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825486. IVT= 274436 IEndB= 274436 NGot= 939524096 MDV= 49019551 LenX= 49019551 LenY= 48935010 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767149 -18.759802 -18.731282 -9.966563 -9.962724 -9.958571 -9.926316 -9.925864 -9.917261 -9.913836 -9.910642 -9.905784 -9.905613 -9.905217 -9.901523 -9.897091 -9.896068 -9.895584 -9.893843 -9.889842 -9.888734 -9.885588 -9.882021 -0.934470 -0.928432 -0.922433 -0.796469 -0.776301 -0.730727 -0.721853 -0.699362 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57.393142 57.396504 57.397346 57.395449 57.405795 105.845113 105.844262 105.842682 9.992736714165D+02 PT8157.500S 2017-07-27T06:07:44.000+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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13237 0.85937 0.94616 0.92814 1.14236 1.01762 1.27087 0.42058 0.24341 0.49114 1.13236 0.85941 0.94323 0.93072 1.16983 0.95781 1.30745 0.43374 0.22280 0.50427 1.13255 0.85914 0.97618 0.86731 1.05544 1.34384 0.96144 0.24573 0.45325 0.34639 1.17437 0.81383 0.71749 0.54138 0.85681 0.85732 0.85688 -0.07248 -0.02495 -0.10210 1.17433 0.81390 0.71639 0.61914 0.86895 0.85479 0.89295 0.05858 0.04067 0.13274 1.17431 0.81393 0.71560 0.61165 0.86587 0.85593 0.89848 0.03119 0.03460 0.11624 1.17437 0.81390 0.71774 0.63352 0.84769 0.85242 0.90023 -0.01189 0.06344 0.15680 1.17456 0.81378 0.73976 0.52659 0.77388 0.86018 0.83587 -0.00653 0.08161 -0.01792 1.17429 0.81401 0.71778 0.70079 0.86482 0.88579 0.91543 0.13445 0.18210 0.22964 1.17438 0.81374 0.71366 0.64891 0.85346 0.85615 0.85505 0.00957 -0.06797 -0.07192 1.17446 0.81390 0.73536 0.60468 0.84891 0.75565 0.92528 0.06125 0.05032 0.17142 1.17428 0.81418 0.71943 0.65486 0.84702 0.89302 0.92009 0.09819 0.17245 0.25856 1.17429 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0.26073 0.51106 0.24247 0.51574 0.26778 0.51631 0.25349 0.51341 0.26549 0.51491 0.28151 0.51292 0.23814 0.51071 0.27219 0.50940 0.27220 0.51399 0.24961 0.51393 0.28646 0.50923 0.19998 0.50858 0.24543 0.51098 0.26181 0.51180 0.27498 0.51210 0.25168 0.51269 0.27622 0.51141 0.23435 0.49134 0.18420 0.50862 0.24747 0.50815 0.26041 0.48845 0.17384 0.51164 0.23637 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.452022 -0.461601 -0.241281 0.381426 -0.172428 -0.117807 -0.148224 0.218217 -0.619097 0.214973 -0.141235 -0.552079 -0.489651 -0.487132 -0.791177 0.553700 -0.644143 -0.505011 -0.813004 -0.829362 -0.554636 -0.586651 0.171700 0.217476 0.231175 0.215039 0.246491 0.179268 0.225564 0.221305 0.223679 0.246464 0.216482 0.230195 0.221102 0.203578 0.248936 0.217103 0.218394 0.236401 0.199606 0.290791 0.245987 0.227210 0.213222 0.236225 0.211092 0.254232 0.324455 0.243903 0.231443 0.337715 0.251993 0.00000 -2.35745127e+00 4.65437872e-01 -4.82618747e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9920 1.1830 -1.2267 6.2297 -191.4199 -128.1338 -139.0113 -3.7264 -13.5812 -0.9903 -38.5649 24.7212 13.8437 -3.7264 -13.5812 -0.9903 -197.7328 23.8873 19.4738 -15.0736 50.1735 -23.9791 -0.1933 -0.6375 -2.5062 3.7284 -10946.4790 -1645.6909 -870.7610 55.7087 -432.5333 -112.4536 -13.8368 30.0213 16.7774 -1545.6236 -1574.2671 -443.6212 31.9003 25.8549 18.9152 0 -1004.4554534 9.385E-9 3.512E-5 -28.6720449,18.3795874,10.2924575,-2.7705049,-10.0973261,-0.7362399 C01 [X(C20H30O3)] -2.3574513 0.4654379 -0.4826187 @ -0.000082918 0.000116873 0.000007612 0.000002367 0.000134754 0.000036930 -0.000072428 0.000002388 -0.000050170 -0.000069097 0.000020873 -0.000053879 0.000025318 -0.000067461 0.000020481 -0.000029812 -0.000009202 0.000020438 -0.000016391 0.000031971 -0.000077589 0.000099041 -0.000060492 0.000086396 -0.000021878 0.000011735 0.000018320 -0.000007044 -0.000010313 0.000021056 -0.000012386 -0.000145868 0.000011263 -0.000028132 0.000061090 0.000003307 0.000056575 0.000005383 -0.000009602 0.000015185 -0.000048411 -0.000001300 0.000017919 0.000009685 0.000028441 0.000023780 -0.000002905 -0.000041922 -0.000038514 0.000051657 0.000014423 0.000016779 -0.000041363 0.000000364 -0.000022022 -0.000011835 -0.000065770 0.000053274 0.000000314 -0.000042034 -0.000051901 0.000034951 0.000000265 0.000050254 -0.000077757 0.000010814 -0.000013158 0.000024509 0.000040035 0.000004378 -0.000014897 -0.000039320 -0.000003207 0.000007603 0.000015141 -0.000009960 0.000011345 -0.000039356 -0.000005295 0.000005030 -0.000025814 0.000005859 -0.000015056 0.000031295 0.000000261 0.000031667 0.000074296 0.000007215 -0.000000848 -0.000013361 -0.000002040 0.000008854 0.000016718 0.000003851 0.000002011 0.000015053 -0.000010461 -0.000001027 -0.000021322 0.000009050 0.000017840 -0.000011257 -0.000005293 -0.000002575 -0.000028462 -0.000001887 0.000002179 -0.000005431 0.000020168 0.000024603 0.000000707 0.000016341 0.000011680 -0.000007998 0.000024056 -0.000003332 0.000015748 -0.000016924 -0.000008688 -0.000001165 0.000004466 -0.000035849 0.000032264 -0.000004157 0.000011655 -0.000009809 0.000015632 0.000008945 0.000007874 -0.000018915 0.000001152 0.000014336 -0.000021920 -0.000026465 0.000002568 -0.000017215 -0.000000139 -0.000021457 0.000028445 0.000014531 0.000018105 -0.000006048 -0.000012125 0.000015416 0.000017592 -0.000032693 -0.000033398 0.000006901 -0.000028496 -0.000006198 0.000023273 -0.000003394 0.000030411 0.000070379 -0.000025603 -0.000001700 -0.000029354 0.000021516 -0.000001765 288.2121999999998 AuxInfo=1/0/N:20,15,19,17,14,21,12,18,13,22,9,16,23,6,5,11,7,10,4,8,3,2,1/CRV:10.3,12.3,13.3,21.1/rA:53OOO1CCCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s7;s2s7s9;s5;s8s12;s6;s4;s10;s14s16;s10;s8;s10;s18;s16;s3s21s22;s5;s6;s7;s9;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s1;s21;s21;s2;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000102164 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:20,15,19,17,14,21,12,18,13,22,9,16,23,6,5,11,7,10,4,8,3,2,1/CRV:10.3,12.3,13.3,21.1/rA:53OOO1CCCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s7;s2s7s9;s5;s8s12;s6;s4;s10;s14s16;s10;s8;s10;s18;s16;s3s21s22;s5;s6;s7;s9;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s1;s21;s21;s2;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19711.inp" -scrdir="/scratch/" chk=000102164-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102164 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000056 0.022066 0.005516 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.114790e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2138.3411029984 290 672 290 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C20H30O3 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 0 288.2121999999998 AuxInfo=1/0/N:20,15,19,17,14,21,12,18,13,22,9,16,23,6,5,11,7,10,4,8,3,2,1/CRV:10.3,12.3,13.3,21.1/rA:53OOO1CCCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s7;s2s7s9;s5;s8s12;s6;s4;s10;s14s16;s10;s8;s10;s18;s16;s3s21s22;s5;s6;s7;s9;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s1;s21;s21;s2;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5962547 0.1462946 0.1317361 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= 19701 NPrTT= 98476 LenC2= 17597 LenP2D= 55869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.50D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1003.92722081331 -1004.11748010161 -0.190259288293 -1004.31171670666 -0.194236605057 -1000.87630157210 3.435415134560 -1004.09059797887 -3.214296406767 -1004.44289176588 -0.352293787013 -1004.45454633333 -0.011654567443 -1004.45568068469 -0.001134351370 -1004.45570556278 -0.000024878085 -1004.45571099522 -0.000005432437 -1004.45547537731 0.000235617909 -1004.45547625179 -0.000000874481 -1004.45547568389 0.000000567897 -1004.45547647485 -0.000000790962 -1004.45547652347 -0.000000048614 -1004.45547652464 -0.000000001170 -1004.45547652489 -0.000000000253 -1004.45547652489 -0.000000000001 -1004.45547652491 -0.000000000018 -1004.45547652 19 9.992735637039e+02 -6.615566033916e+03 2.473495890689e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825974. IVT= 274924 IEndB= 274924 NGot= 939524096 MDV= 49019063 LenX= 49019063 LenY= 48934522 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523272 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902566411. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 3.94D+02 1.31D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.87D+02 3.87D+00. 159 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 3.32D-01 3.89D-02. 159 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.29D-04 8.24D-04. 77 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 8.90D-09 6.92D-06. 3 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 5.34D-13 7.49D-08. 1 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 7.78D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 717 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.775 -1.047 203.573 -12.235 0.427 169.205 450.868 -1.816 341.857 -50.997 0.902 317.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8063.600S 2017-07-27T06:42:02.000+02:00 -18.76716 -18.75980 -18.73128 -9.96656 -9.96272 -9.95857 -9.92632 -9.92586 -9.91727 -9.91384 -9.91064 -9.90579 -9.90561 -9.90522 -9.90153 -9.89709 -9.89607 -9.89558 -9.89384 -9.88985 -9.88874 -9.88559 -9.88202 -0.93447 -0.92843 -0.92243 -0.79647 -0.77630 -0.73073 -0.72185 -0.69936 -0.68236 -0.66652 -0.65813 -0.63863 -0.62403 -0.60401 -0.58622 -0.57620 -0.55368 -0.53767 -0.52114 -0.50297 -0.49477 -0.48424 -0.46047 -0.44761 -0.44268 -0.43268 -0.42903 -0.41638 -0.41207 -0.40461 -0.40207 -0.39108 -0.38046 -0.37835 -0.37287 -0.37006 -0.36274 -0.35512 -0.35287 -0.34933 -0.34610 -0.34220 -0.33366 -0.32542 -0.32037 -0.31852 -0.31697 -0.31474 -0.31131 -0.30673 -0.30546 -0.30007 -0.29101 -0.28745 -0.27560 -0.27520 -0.27261 -0.26693 -0.25754 -0.25211 -0.22834 -0.22261 -0.21484 -0.17804 -0.07968 0.02274 0.02726 0.03366 0.05862 0.06628 0.07147 0.07591 0.08718 0.09044 0.09726 0.10037 0.10335 0.10900 0.11298 0.11538 0.12015 0.12360 0.12625 0.13141 0.13299 0.13513 0.13737 0.13996 0.14129 0.15021 0.15437 0.15778 0.16075 0.16544 0.17030 0.17755 0.18078 0.18244 0.18676 0.19423 0.19668 0.19846 0.20408 0.20444 0.20785 0.21288 0.21586 0.21857 0.22501 0.22696 0.23028 0.23378 0.23626 0.24256 0.25291 0.26198 0.26683 0.26976 0.27789 0.28046 0.29144 0.29923 0.30476 0.30691 0.31406 0.31876 0.32208 0.32482 0.32878 0.34615 0.35217 0.35370 0.35689 0.36451 0.37119 0.37479 0.38218 0.38795 0.39389 0.40171 0.40385 0.41288 0.42067 0.42505 0.43176 0.43526 0.43825 0.45461 0.46053 0.46244 0.47266 0.47945 0.48159 0.48762 0.49960 0.50779 0.51253 0.51904 0.52998 0.54105 0.54346 0.55661 0.56144 0.56453 0.57704 0.58292 0.59156 0.60427 0.61806 0.61903 0.62801 0.63934 0.65338 0.65776 0.66760 0.67476 0.70324 0.71565 0.73022 0.77324 0.78586 0.80500 0.81379 0.82278 0.83052 0.84597 0.85427 0.86831 0.87553 0.88828 0.89002 0.91157 0.91418 0.92741 0.93946 0.94998 0.96613 0.97054 0.97865 0.98195 0.99805 1.00786 1.01641 1.03332 1.03538 1.05378 1.06227 1.07684 1.08817 1.09328 1.10684 1.10942 1.12229 1.12485 1.14091 1.14588 1.15102 1.16519 1.17403 1.18202 1.19401 1.21355 1.22168 1.22529 1.24431 1.26411 1.27106 1.29584 1.30509 1.32857 1.34255 1.35757 1.40216 1.40769 1.42691 1.46730 1.48479 1.48737 1.52811 1.63039 1.65444 1.72519 1.78532 1.81545 22.38121 22.46930 22.53764 22.57529 22.58693 22.60154 22.61164 22.62397 22.64682 22.65251 22.65927 22.68113 22.68794 22.69216 22.70307 22.72087 22.74765 22.75903 22.76024 22.79505 41.54765 41.57219 41.57754 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.452040 -0.461583 -0.241281 0.381306 -0.172569 -0.117956 -0.147979 0.218257 -0.618954 0.214799 -0.141410 -0.552052 -0.489605 -0.487140 -0.791172 0.553920 -0.644228 -0.504998 -0.812974 -0.829391 -0.554657 -0.586736 0.171740 0.217535 0.231229 0.215006 0.246485 0.179279 0.225599 0.221306 0.223671 0.246449 0.216462 0.230200 0.221123 0.203582 0.248923 0.217100 0.218416 0.236411 0.199607 0.290782 0.245982 0.227208 0.213213 0.236243 0.211096 0.254246 0.324458 0.243906 0.231452 0.337722 0.252017 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.127582 -0.123860 -0.241281 0.381306 0.044966 0.113273 0.067027 0.218257 -0.193191 0.214799 0.084189 -0.107075 -0.026694 -0.035817 -0.121567 0.553920 -0.189402 -0.014609 -0.126571 -0.127806 -0.079300 -0.334719 0.171740 0.00000 -2.35465269e+00 -4.76323773e-01 4.86184439e-01 2.80774962e+02 -1.04678267e+00 2.03573042e+02 -1.22348530e+01 4.26780075e-01 1.69205085e+02 -6.2064 -0.0010 -0.0009 0.0006 9.9318 21.6306 30.8495 50.7796 73.4085 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7926 50.7718 73.3924 98.2032 120.4286 129.7281 155.7433 181.6219 187.0515 201.7838 219.8667 228.6137 243.3537 248.7106 258.6659 264.3102 280.1167 289.4664 302.8491 312.6786 320.5267 326.7519 335.5921 356.9235 371.7654 374.7197 380.5856 403.8917 422.7134 440.3841 454.2562 459.5832 486.6614 499.9231 531.1577 543.9307 557.5956 572.7483 592.0455 616.6212 644.4793 673.4231 716.3826 736.2532 775.7912 792.7011 826.8551 834.0749 838.4908 862.7168 882.3211 896.2949 907.5518 919.6374 922.8395 939.4901 943.7513 959.8321 968.8323 981.8517 990.3706 1003.7389 1014.9058 1023.5690 1035.3137 1040.2594 1054.1548 1067.9169 1073.2811 1079.5526 1090.0881 1112.4988 1118.0617 1124.8663 1130.5403 1136.3317 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