Gaussian 09 GINC-KIMIK2070 CBGUSER 000270587 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.24759999999975 0 1 AuxInfo=1/0/N:25,26,13,14,15,16,9,10,11,12,19,21,20,22,23,24,17,18,5,6,7,8,3,4,1,2/E:(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)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:58O1O1NNCCCCCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s5;s6;s17;s18s19;s17;s18s21;s1s3;s2s4;s23;s24;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25956.inp" -scrdir="/scratch/" chk=000270587.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270587 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 24 25 25 25 26 26 26 23 24 7 23 47 8 24 48 7 9 17 27 8 10 18 28 11 29 12 30 13 31 32 14 33 34 15 35 36 16 37 38 15 39 40 16 41 42 43 44 45 46 19 21 20 22 20 49 50 22 51 52 25 26 53 54 55 56 57 58 1.2259 1.2259 1.4872 1.3983 1.0134 1.4872 1.3983 1.0134 1.5585 1.5419 1.5121 1.1191 1.5585 1.5419 1.5121 1.1191 1.5432 1.1251 1.5432 1.1251 1.5334 1.1074 1.1064 1.5334 1.1064 1.1074 1.5329 1.1074 1.1058 1.5329 1.1074 1.1058 1.5345 1.1063 1.1068 1.5345 1.1063 1.1068 1.1077 1.1062 1.1077 1.1062 1.4032 1.4026 1.4026 1.4032 1.3959 1.088 1.0893 1.3959 1.0893 1.088 1.4965 1.4965 1.0993 1.0926 1.1171 1.0993 1.0926 1.1171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 23 8 8 24 7 7 7 9 9 17 8 8 8 10 10 18 3 3 3 5 5 11 4 4 4 6 6 12 5 5 5 13 13 31 6 6 6 14 14 33 7 7 7 15 15 35 8 8 8 16 16 37 9 9 9 15 15 39 10 10 10 16 16 41 11 11 11 13 13 43 12 12 12 14 14 45 5 5 19 6 6 20 17 17 20 18 18 19 17 17 22 18 18 21 1 1 3 2 2 4 23 23 23 53 53 54 24 24 24 56 56 57 3 3 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 47 47 24 48 48 9 17 27 17 27 27 10 18 28 18 28 28 5 11 29 11 29 29 6 12 30 12 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 13 43 44 43 44 44 14 45 46 45 46 46 19 21 21 20 22 22 20 49 49 19 50 50 22 51 51 21 52 52 3 25 25 4 26 26 53 54 55 54 55 55 56 57 58 57 58 58 121.5695 116.6918 120.7101 121.5692 116.6919 120.7103 109.7852 110.2567 108.3327 111.5319 107.6082 109.2334 109.7853 110.2566 108.3325 111.5316 107.6086 109.2335 110.1451 108.7881 108.1324 110.7269 109.3723 109.6308 110.1451 108.7878 108.1326 110.7269 109.3721 109.6311 111.2435 110.2271 109.4028 109.7164 110.2629 105.8486 111.2436 109.4028 110.2271 110.2629 109.7162 105.8486 110.7347 109.4297 110.6217 110.114 109.9525 105.8762 110.735 109.4296 110.6218 110.1139 109.9524 105.8761 111.0877 109.8096 110.0281 109.9496 109.9066 105.931 111.0876 109.8096 110.028 109.9495 109.9066 105.931 111.2907 109.8323 109.7668 109.8603 110.0334 105.9167 111.2907 109.8322 109.7667 109.8604 110.0333 105.9168 119.6372 121.317 119.0186 121.3165 119.6374 119.019 120.4914 120.1424 119.3611 120.4837 119.9814 119.5265 120.4839 119.9811 119.5266 120.4913 120.1425 119.3612 120.6174 123.4919 115.8778 120.6175 123.4919 115.8776 110.6119 115.4418 109.8391 107.8259 105.4523 107.1447 110.6118 115.442 109.8392 107.8257 105.4531 107.144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 47 47 47 7 7 47 47 24 24 24 48 48 48 8 8 48 48 9 9 9 17 17 17 27 27 27 7 7 7 17 17 17 27 27 27 7 7 9 9 27 27 10 10 10 18 18 18 28 28 28 8 8 8 18 18 18 28 28 28 8 8 10 10 28 28 3 3 3 5 5 5 29 29 29 4 4 4 6 6 6 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 5 5 21 21 5 5 19 19 6 6 22 22 6 6 20 20 17 17 49 49 17 17 51 51 1 1 1 3 3 3 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 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 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 7 7 7 7 7 7 23 23 23 23 8 8 8 8 8 8 24 24 24 24 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 5 11 29 5 11 29 1 25 1 25 6 12 30 6 12 30 2 26 2 26 3 11 29 3 11 29 3 11 29 13 31 32 13 31 32 13 31 32 19 21 19 21 19 21 4 12 30 4 12 30 4 12 30 14 33 34 14 33 34 14 33 34 20 22 20 22 20 22 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 13 43 44 13 43 44 13 43 44 14 45 46 14 45 46 14 45 46 11 43 44 11 43 44 11 43 44 12 45 46 12 45 46 12 45 46 20 49 20 49 22 51 22 51 19 50 19 50 21 52 21 52 18 50 18 50 18 52 18 52 53 54 55 53 54 55 56 57 58 56 57 58 112.6462 -125.8208 -6.8203 -55.8274 65.7057 -175.2938 6.7347 -174.5273 174.7502 -6.5117 112.6482 -125.8189 -6.8181 -55.8251 65.7078 -175.2915 6.7323 -174.5344 174.7476 -6.5191 177.1554 56.7836 -64.1348 -59.5792 -179.951 59.1306 59.9057 -60.4661 178.6155 -56.7443 65.1929 -178.8086 -179.2568 -57.3196 58.6788 60.9573 -177.1055 -61.107 107.1294 -70.9545 -130.629 51.287 -11.8076 170.1085 177.1546 56.7831 -64.1355 -59.5804 -179.9519 59.1295 59.9044 -60.4671 178.6143 -56.7442 -178.8087 65.1929 -179.2564 58.6791 -57.3193 60.9575 -61.107 -177.1054 -70.9559 107.1289 51.2855 -130.6297 170.1073 -11.8079 -177.9406 60.4958 -55.779 -56.7633 -178.3269 65.3983 64.0017 -57.5619 -173.8367 -177.94 60.4964 -55.7783 -56.7629 -178.3264 65.3989 64.0021 -57.5615 -173.8362 56.6645 178.5071 -65.2724 -65.5687 56.2738 172.4944 178.2288 -59.9286 56.292 56.6645 178.5071 -65.2723 178.229 -59.9285 56.2922 -65.5687 56.2739 172.4945 56.2592 -65.6213 178.3136 177.4191 55.5386 -60.5264 -66.2929 171.8266 55.7615 56.2589 -65.6216 178.3132 177.4189 55.5383 -60.5268 -66.2934 171.8261 55.7609 -56.1194 65.7447 -178.0193 -177.8804 -56.0162 60.2197 65.8881 -172.2477 -56.0117 -56.1193 65.7449 -178.0191 -177.8803 -56.0161 60.22 65.8882 -172.2476 -56.0116 -177.1435 2.0302 0.9846 -179.8417 177.8672 -1.078 -0.2283 -179.1736 177.8679 -1.0778 -0.2284 -179.1741 -177.1442 2.0301 0.9847 -179.841 -0.7598 178.1907 -179.9399 -0.9894 -0.7599 -179.9406 178.1901 -0.9906 38.3193 161.0788 -77.6773 -140.3785 -17.619 103.6249 38.3179 161.0772 -77.6797 -140.375 -17.6156 103.6274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 348 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 20933 LenP2D= 63997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.38D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00468 0.00470 0.00504 0.00511 0.00537 0.00539 0.00588 0.00590 0.00607 0.00812 0.00970 0.01066 0.01301 0.01413 0.01535 0.01585 0.01808 0.01874 0.01883 0.01967 0.02065 0.02081 0.02097 0.02107 0.02164 0.02424 0.02861 0.03132 0.03665 0.03670 0.03743 0.03764 0.03837 0.03885 0.04104 0.04130 0.04440 0.04674 0.04715 0.04790 0.04797 0.04831 0.04852 0.05164 0.05289 0.05451 0.05465 0.05552 0.05664 0.05749 0.05772 0.05933 0.06053 0.06861 0.07046 0.07097 0.07184 0.07332 0.07644 0.08019 0.08024 0.08036 0.08048 0.08087 0.08175 0.08218 0.08223 0.08526 0.08677 0.09358 0.10485 0.11433 0.12022 0.12023 0.14024 0.14717 0.15259 0.15316 0.15647 0.15973 0.15981 0.15998 0.15999 0.16000 0.16000 0.16017 0.16044 0.16096 0.16205 0.16648 0.17215 0.17897 0.18317 0.20431 0.20440 0.21991 0.22951 0.23172 0.23308 0.24142 0.24477 0.24833 0.24995 0.24999 0.25917 0.26234 0.26640 0.27106 0.27334 0.27405 0.28447 0.28452 0.28779 0.28784 0.28853 0.29060 0.29976 0.31019 0.31048 0.31139 0.31590 0.31658 0.31853 0.32153 0.32504 0.32741 0.32844 0.32845 0.32874 0.32875 0.32876 0.32925 0.32939 0.32952 0.32983 0.32996 0.32999 0.33002 0.33008 0.33045 0.33084 0.33217 0.33578 0.33740 0.33754 0.34020 0.34504 0.34753 0.34893 0.34931 0.35042 0.35195 0.38758 0.41295 0.41620 0.43244 0.43694 0.45340 0.45410 0.45612 0.45641 0.46018 0.49535 0.50091 0.74502 0.86437 0.92983 RFO step: Lambda=-1.19031059D-07. 1 2 0.00103916 0.00000060 0.00000048 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 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 2.40876 2.40876 2.78536 2.61860 1.93115 2.78536 2.61860 1.93116 2.96362 2.93933 2.88607 2.10377 2.96362 2.93933 2.88607 2.10377 2.92873 2.09113 2.92873 2.09113 2.91905 2.09507 2.09134 2.91905 2.09134 2.09507 2.92092 2.09041 2.10070 2.92093 2.09041 2.10070 2.92102 2.09213 2.09768 2.92103 2.09213 2.09768 2.09657 2.09179 2.09657 2.09179 2.67798 2.67888 2.67888 2.67798 2.66543 2.07434 2.07147 2.66543 2.07147 2.07434 2.87700 2.87700 2.08516 2.08765 2.09423 2.08516 2.08765 2.09423 2.16396 2.05253 2.06442 2.16394 2.05254 2.06443 1.92138 1.94971 1.86286 1.96742 1.87196 1.88541 1.92138 1.94974 1.86284 1.96742 1.87196 1.88540 1.94095 1.92462 1.84147 1.94173 1.90026 1.91188 1.94093 1.92465 1.84146 1.94171 1.90027 1.91189 1.95850 1.90947 1.90182 1.90022 1.93171 1.85941 1.95849 1.90182 1.90947 1.93171 1.90022 1.85941 1.95497 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0.00025 0.00022 0.00027 0.00029 0.00023 0.00028 0.00029 0.00021 0.00026 0.00027 0.00014 0.00011 0.00018 0.00017 0.00014 0.00021 0.00017 0.00014 0.00021 0.00014 0.00011 0.00019 0.00017 0.00015 0.00022 0.00017 0.00015 0.00022 0.00013 0.00019 0.00014 0.00004 0.00010 0.00005 0.00007 0.00014 0.00008 0.00014 0.00020 0.00014 0.00005 0.00011 0.00006 0.00008 0.00014 0.00009 -0.00031 -0.00032 -0.00033 -0.00033 -0.00034 -0.00035 -0.00034 -0.00036 -0.00037 -0.00033 -0.00034 -0.00035 -0.00034 -0.00035 -0.00036 -0.00036 -0.00037 -0.00038 0.00040 0.00051 0.00018 0.00029 -0.00044 -0.00047 -0.00022 -0.00025 -0.00042 -0.00045 -0.00022 -0.00026 0.00038 0.00050 0.00019 0.00030 0.00004 0.00007 -0.00007 -0.00004 0.00003 -0.00008 0.00007 -0.00005 0.00041 0.00024 0.00025 0.00078 0.00061 0.00061 0.00044 0.00027 0.00028 0.00072 0.00055 0.00056 -0.00010 -0.00010 -0.00006 -0.00001 -0.00001 -0.00006 0.00000 -0.00001 0.00019 0.00002 0.00007 -0.00001 0.00020 0.00002 0.00007 -0.00001 0.00003 0.00002 0.00004 0.00002 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0.00001 0.00007 -0.00003 -0.00005 -0.00004 0.00008 -0.00005 0.00001 -0.00003 0.00003 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00003 0.00003 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00005 -0.00012 -0.00006 -0.00018 -0.00003 0.00023 0.00018 -0.00012 -0.00007 -0.00017 -0.00003 0.00023 0.00018 0.00101 0.00108 0.00106 0.00136 0.00143 0.00141 0.00075 0.00078 0.00040 0.00043 0.00104 0.00111 0.00109 0.00133 0.00140 0.00138 0.00062 0.00074 0.00033 0.00045 -0.00025 -0.00028 -0.00028 -0.00003 -0.00006 -0.00006 -0.00011 -0.00014 -0.00014 0.00018 0.00018 0.00021 -0.00003 -0.00003 0.00000 0.00006 0.00006 0.00009 -0.00036 -0.00024 -0.00015 -0.00003 -0.00026 -0.00015 -0.00031 -0.00032 -0.00033 -0.00011 -0.00012 -0.00013 -0.00018 -0.00019 -0.00019 0.00021 0.00023 0.00021 0.00000 0.00002 0.00000 0.00009 0.00011 0.00009 -0.00026 -0.00035 -0.00005 -0.00014 -0.00018 -0.00027 0.00015 0.00026 0.00025 0.00015 0.00027 0.00026 0.00015 0.00026 0.00025 0.00016 0.00028 0.00027 0.00017 0.00029 0.00028 0.00017 0.00029 0.00028 0.00010 0.00011 0.00018 0.00008 0.00009 0.00016 0.00009 0.00010 0.00017 0.00011 0.00012 0.00019 0.00010 0.00011 0.00018 0.00009 0.00010 0.00016 0.00016 0.00024 0.00020 0.00002 0.00011 0.00007 0.00004 0.00012 0.00008 0.00017 0.00025 0.00021 0.00004 0.00012 0.00007 0.00005 0.00013 0.00009 -0.00031 -0.00034 -0.00037 -0.00037 -0.00040 -0.00043 -0.00036 -0.00039 -0.00042 -0.00033 -0.00035 -0.00038 -0.00038 -0.00041 -0.00044 -0.00038 -0.00040 -0.00043 0.00037 0.00055 0.00025 0.00043 -0.00040 -0.00052 -0.00029 -0.00041 -0.00037 -0.00050 -0.00029 -0.00041 0.00034 0.00053 0.00026 0.00044 0.00004 0.00016 -0.00014 -0.00002 0.00003 -0.00015 0.00015 -0.00003 0.00018 0.00002 0.00007 0.00015 -0.00001 0.00004 0.00022 0.00005 0.00011 0.00010 -0.00007 -0.00001 2.40866 2.40866 2.78530 2.61860 1.93114 2.78530 2.61860 1.93114 2.96381 2.93935 2.88614 2.10376 2.96382 2.93935 2.88613 2.10376 2.92877 2.09115 2.92876 2.09115 2.91903 2.09505 2.09133 2.91902 2.09133 2.09505 2.92090 2.09039 2.10070 2.92090 2.09039 2.10070 2.92104 2.09212 2.09766 2.92105 2.09212 2.09766 2.09657 2.09179 2.09657 2.09179 2.67797 2.67891 2.67892 2.67797 2.66545 2.07433 2.07145 2.66545 2.07145 2.07433 2.87710 2.87710 2.08516 2.08767 2.09423 2.08516 2.08767 2.09423 2.16393 2.05259 2.06437 2.16392 2.05259 2.06437 1.92145 1.94978 1.86278 1.96751 1.87185 1.88535 1.92145 1.94982 1.86276 1.96749 1.87185 1.88535 1.94092 1.92461 1.84148 1.94180 1.90023 1.91187 1.94091 1.92462 1.84147 1.94179 1.90024 1.91187 1.95850 1.90950 1.90183 1.90020 1.93169 1.85942 1.95850 1.90183 1.90949 1.93169 1.90021 1.85942 1.95491 1.89946 1.90287 1.93438 1.90289 1.86704 1.95490 1.89946 1.90287 1.93438 1.90289 1.86703 1.93493 1.91923 1.91123 1.92571 1.90755 1.86378 1.93492 1.91923 1.91123 1.92570 1.90755 1.86378 1.93635 1.90747 1.91815 1.90673 1.92974 1.86385 1.93636 1.90746 1.91815 1.90672 1.92974 1.86385 2.10833 2.12108 2.05337 2.12108 2.10833 2.05337 2.11893 2.08101 2.08317 2.11078 2.09504 2.07725 2.11078 2.09504 2.07725 2.11893 2.08101 2.08317 2.13018 2.13455 2.01840 2.13018 2.13454 2.01840 1.90487 1.97621 1.90150 1.90069 1.87628 1.90173 1.90487 1.97621 1.90150 1.90069 1.87628 1.90173 1.95294 -2.16761 -0.10463 -1.11452 1.04811 3.11109 0.05202 -3.07793 3.11902 -0.01093 1.95281 -2.16775 -0.10476 -1.11453 1.04809 3.11108 0.05206 -3.07778 3.11893 -0.01091 3.09544 0.94261 -1.16606 -0.98774 -3.14057 1.03394 1.06945 -1.08338 3.09113 -0.96521 1.14580 -3.11080 3.12803 -1.04415 0.98244 1.05507 -3.11710 -1.09052 1.84181 -1.26838 -2.26686 0.90613 -0.20179 2.97120 3.09545 0.94263 -1.16605 -0.98772 -3.14055 1.03396 1.06948 -1.08335 3.09116 -0.96522 -3.11081 1.14579 3.12798 0.98239 -1.04419 1.05504 -1.09055 -3.11713 -1.26845 1.84181 0.90608 -2.26685 2.97113 -0.20180 -3.12294 1.01532 -1.01538 -0.96082 -3.10575 1.14673 1.14100 -1.00393 -3.03463 -3.12294 1.01532 -1.01538 -0.96083 -3.10576 1.14672 1.14100 -1.00393 -3.03463 0.98730 3.12156 -1.11884 -1.12905 1.00520 3.04798 3.11596 -1.03297 1.00981 0.98730 3.12155 -1.11885 3.11596 -1.03298 1.00981 -1.12906 1.00519 3.04798 0.97249 -1.13109 3.11206 3.09752 0.99395 -1.04609 -1.13505 3.04456 1.00452 0.97249 -1.13108 3.11207 3.09752 0.99395 -1.04608 -1.13505 3.04457 1.00453 -0.97428 1.12974 -3.10712 -3.10475 -1.00074 1.04559 1.13405 -3.04512 -0.99879 -0.97427 1.12974 -3.10711 -3.10475 -1.00074 1.04559 1.13406 -3.04512 -0.99879 -3.09677 0.03190 0.01461 -3.13990 3.11250 -0.01313 0.00136 -3.12427 3.11257 -0.01307 0.00137 -3.12427 -3.09683 0.03185 0.01461 -3.13989 -0.01620 3.10959 3.13833 -0.01906 -0.01620 3.13832 3.10960 -0.01907 0.85168 2.97179 -1.19234 -2.30159 -0.18147 1.93758 0.85177 2.97189 -1.19225 -2.30161 -0.18149 1.93756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000012 0.004994 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.413559e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 24 25 25 25 26 26 26 23 24 7 23 47 8 24 48 7 9 17 27 8 10 18 28 11 29 12 30 13 31 32 14 33 34 15 35 36 16 37 38 15 39 40 16 41 42 43 44 45 46 19 21 20 22 20 49 50 22 51 52 25 26 53 54 55 56 57 58 1.2747 1.2747 1.4739 1.3857 1.0219 1.4739 1.3857 1.0219 1.5683 1.5554 1.5272 1.1133 1.5683 1.5554 1.5272 1.1133 1.5498 1.1066 1.5498 1.1066 1.5447 1.1087 1.1067 1.5447 1.1067 1.1087 1.5457 1.1062 1.1116 1.5457 1.1062 1.1116 1.5457 1.1071 1.11 1.5457 1.1071 1.11 1.1095 1.1069 1.1095 1.1069 1.4171 1.4176 1.4176 1.4171 1.4105 1.0977 1.0962 1.4105 1.0962 1.0977 1.5224 1.5224 1.1034 1.1047 1.1082 1.1034 1.1047 1.1082 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 23 8 8 24 7 7 7 9 9 17 8 8 8 10 10 18 3 3 3 5 5 11 4 4 4 6 6 12 5 5 5 13 13 31 6 6 6 14 14 33 7 7 7 15 15 35 8 8 8 16 16 37 9 9 9 15 15 39 10 10 10 16 16 41 11 11 11 13 13 43 12 12 12 14 14 45 5 5 19 6 6 20 17 17 20 18 18 19 17 17 22 18 18 21 1 1 3 2 2 4 23 23 23 53 53 54 24 24 24 56 56 57 3 3 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 47 47 24 48 48 9 17 27 17 27 27 10 18 28 18 28 28 5 11 29 11 29 29 6 12 30 12 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 13 43 44 43 44 44 14 45 46 45 46 46 19 21 21 20 22 22 20 49 49 19 50 50 22 51 51 21 52 52 3 25 25 4 26 26 53 54 55 54 55 55 56 57 58 57 58 58 123.9859 117.6012 118.2828 123.9843 117.6017 118.2832 110.0871 111.71 106.7339 112.7249 107.2554 108.026 110.0868 111.712 106.7328 112.7247 107.2552 108.0257 111.2083 110.2724 105.5086 111.2529 108.877 109.5427 111.2071 110.2743 105.508 111.2521 108.8774 109.543 112.2139 109.4044 108.9664 108.8744 110.6787 106.5364 112.2134 108.9665 109.4045 110.6788 108.8747 106.5365 112.0117 108.8343 109.0213 110.8333 109.0235 106.9738 112.011 108.8344 109.0215 110.8335 109.0237 106.9737 110.8663 109.9592 109.5052 110.3352 109.2965 106.786 110.8665 109.9595 109.5051 110.335 109.2965 106.7859 110.9451 109.2887 109.8996 109.2516 110.5651 106.7906 110.9458 109.2883 109.8995 109.2511 110.5654 106.7906 120.7939 121.5307 117.6523 121.5312 120.7934 117.6522 121.4052 119.2353 119.3554 120.9368 120.0385 119.0184 120.9368 120.0386 119.0183 121.4052 119.2353 119.3553 122.0478 122.3006 115.6481 122.047 122.3006 115.6489 109.1476 113.2323 108.9584 108.9029 107.4899 108.9513 109.148 113.2323 108.958 108.9029 107.4901 108.9511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 23 23 23 47 47 47 7 7 47 47 24 24 24 48 48 48 8 8 48 48 9 9 9 17 17 17 27 27 27 7 7 7 17 17 17 27 27 27 7 7 9 9 27 27 10 10 10 18 18 18 28 28 28 8 8 8 18 18 18 28 28 28 8 8 10 10 28 28 3 3 3 5 5 5 29 29 29 4 4 4 6 6 6 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 5 5 21 21 5 5 19 19 6 6 22 22 6 6 20 20 17 17 49 49 17 17 51 51 1 1 1 3 3 3 2 2 2 4 4 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 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 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 7 7 7 7 7 7 23 23 23 23 8 8 8 8 8 8 24 24 24 24 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 5 11 29 5 11 29 1 25 1 25 6 12 30 6 12 30 2 26 2 26 3 11 29 3 11 29 3 11 29 13 31 32 13 31 32 13 31 32 19 21 19 21 19 21 4 12 30 4 12 30 4 12 30 14 33 34 14 33 34 14 33 34 20 22 20 22 20 22 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 13 43 44 13 43 44 13 43 44 14 45 46 14 45 46 14 45 46 11 43 44 11 43 44 11 43 44 12 45 46 12 45 46 12 45 46 20 49 20 49 22 51 22 51 19 50 19 50 21 52 21 52 18 50 18 50 18 52 18 52 53 54 55 53 54 55 56 57 58 56 57 111.8378 -124.2568 -6.0558 -63.935 59.9704 178.1715 2.9375 -176.3971 178.6834 -0.6511 111.8283 -124.2669 -6.0648 -63.934 59.9708 178.1729 2.9471 -176.3864 178.6826 -0.651 177.37 54.0235 -66.7943 -56.5914 -179.9378 59.2444 61.2814 -62.065 177.1172 -55.3129 65.6391 -178.2477 179.2243 -59.8237 56.2895 60.4478 -178.6002 -62.487 105.5485 -72.6592 -129.8731 51.9192 -11.5469 170.2454 177.3743 54.0268 -66.7912 -56.586 -179.9335 59.2485 61.2868 -62.0607 177.1214 -55.3149 -178.2494 65.6373 179.22 56.2855 -59.8278 60.4441 -62.4904 -178.6037 -72.6616 105.5479 51.9179 -129.8725 170.2434 -11.547 -178.9394 58.1583 -58.1918 -55.0598 -177.9621 65.6878 65.3661 -57.5362 -173.8863 -178.9403 58.1576 -58.1927 -55.0615 -177.9636 65.6861 65.3646 -57.5375 -173.8877 56.5624 178.8455 -64.1153 -64.6946 57.5885 174.6277 178.5263 -59.1905 57.8486 56.5617 178.8448 -64.1161 178.5253 -59.1915 57.8476 -64.6953 57.5879 174.627 55.7104 -64.8203 178.2965 177.4735 56.9428 -59.9405 -65.036 174.4334 57.5501 55.71 -64.8202 178.2968 177.4728 56.9427 -59.9404 -65.0364 174.4334 57.5504 -55.8042 64.7484 -178.0036 -177.8681 -57.3154 59.9325 64.9971 -174.4503 -57.2024 -55.8028 64.7495 -178.0027 -177.8669 -57.3147 59.9331 64.9985 -174.4493 -57.2015 -177.4526 1.7967 0.8227 -179.928 178.3562 -0.7225 0.0942 -178.9844 178.3585 -0.7202 0.0949 -178.9839 -177.455 1.7948 0.8221 -179.928 -0.9304 178.1576 179.8212 -1.0908 -0.9298 179.8212 178.1582 -1.0908 48.7872 170.2703 -68.3201 -131.88 -10.3969 111.0127 48.7903 170.2737 -68.3172 -131.8779 -10.3946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:25,26,13,14,15,16,9,10,11,12,19,21,20,22,23,24,17,18,5,6,7,8,3,4,1,2/E:(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)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:58O1O1NNCCCCCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s5;s6;s17;s18s19;s17;s18s21;s1s3;s2s4;s23;s24;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3726653 0.1244081 0.1024370 -9.98343 -9.92890 -9.92890 -9.90197 -9.90196 -9.89726 -9.89724 -9.89051 -9.89049 -9.88939 -9.88939 -9.88861 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0.18539 0.18832 0.18989 0.19299 0.19326 0.19365 0.20336 0.20338 0.20686 0.21189 0.21399 0.21674 0.22318 0.22373 0.22382 0.22646 0.23144 0.23507 0.24010 0.24609 0.24650 0.25352 0.25965 0.26292 0.26499 0.27893 0.28543 0.29245 0.29530 0.30032 0.30683 0.31185 0.31590 0.31748 0.32105 0.32169 0.32703 0.33235 0.33393 0.33523 0.35417 0.35617 0.36472 0.36850 0.37750 0.37988 0.38404 0.38704 0.39373 0.40223 0.40363 0.40437 0.40940 0.41520 0.42146 0.42658 0.43083 0.43947 0.44143 0.44532 0.45317 0.45867 0.46094 0.46239 0.46610 0.47501 0.48970 0.49038 0.49886 0.50854 0.51271 0.52578 0.52771 0.52828 0.53313 0.54824 0.55009 0.55257 0.56434 0.56930 0.57315 0.60651 0.60680 0.63885 0.64806 0.64908 0.65510 0.65860 0.67483 0.67550 0.70031 0.70552 0.72198 0.72330 0.73636 0.73643 0.76030 0.76687 0.78944 0.79351 0.81089 0.82082 0.83492 0.83536 0.84036 0.85008 0.85544 0.87522 0.88968 0.89335 0.90488 0.92051 0.92583 0.93306 0.94567 0.94682 0.95791 0.96888 0.98038 0.98900 0.99846 0.99927 1.00062 1.02666 1.03868 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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 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-2.4729 -0.0001 2.4729 -140.6681 -164.4912 -148.3340 -0.0048 -11.4111 0.0017 10.4963 -13.3268 2.8304 -0.0048 -11.4111 0.0017 -0.0151 19.0401 0.0175 0.0121 -23.7209 -0.0048 -0.0036 -3.7929 0.0185 -23.7425 -10334.9099 -3157.5062 -793.8120 0.6722 -9.0646 0.7732 -0.0474 -26.3933 -0.0769 -2339.0915 -1841.2100 -687.5713 -0.0427 -36.0803 0.2311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:25,26,13,14,15,16,9,10,11,12,19,21,20,22,23,24,17,18,5,6,7,8,3,4,1,2/E:(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)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:58O1O1NNCCCCCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s5;s6;s17;s18s19;s17;s18s21;s1s3;s2s4;s23;s24;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3617388 0.1193593 0.0984246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 311 311 311 311 311 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 20767 LenP2D= 63172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.86D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 310 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1115.44655621395 -1115.47234987962 -0.025793665666 -1115.86200976764 -0.389659888020 -1115.71236988579 0.149639881853 -1116.03076168186 -0.318391796075 -1116.05531883250 -0.024557150643 -1116.05576802100 -0.000449188499 -1116.05584899323 -0.000080972229 -1116.05585954429 -0.000010551057 -1116.05623792403 -0.000378379738 -1116.05624864561 -0.000010721584 -1116.05624857156 0.000000074057 -1116.05624870747 -0.000000135918 -1116.05624871143 -0.000000003960 -1116.05624871234 -0.000000000910 -1116.05624871242 -0.000000000075 -1116.05624871257 -0.000000000150 -1116.05624871 17 1.111177162324e+03 -7.571951749783e+03 2.858137135166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 402653184 MDV= 402437643 LenX= 402437643 LenY= 402332226 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. -3.10397773e-04 -9.72913429e-01 -4.62179689e-05 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009818891 0.005072233 0.066262542 0.009820606 0.005072316 -0.066262757 -0.003782907 -0.002709031 0.017145175 0.003783955 -0.002708291 -0.017147759 0.000284048 -0.000992030 0.003191274 -0.000284362 -0.000991462 -0.003190815 0.002265511 0.007548802 -0.006185166 -0.002266208 0.007548838 0.006186901 0.001589979 -0.006277020 -0.001138917 -0.001593739 -0.006276414 0.001139324 0.002143367 0.005666177 0.006311092 -0.002140938 0.005668340 -0.006311120 0.004212427 -0.006415563 0.004109959 -0.004212018 -0.006414596 -0.004109720 0.009391846 -0.000358779 0.000482817 -0.009391653 -0.000355175 -0.000482915 0.008926739 -0.001073562 -0.007724486 -0.008929721 -0.001071892 0.007723954 -0.001552605 -0.000028963 -0.002374074 -0.004118584 0.000169496 -0.005022370 0.004121185 0.000167534 0.005021670 0.001555109 -0.000029495 0.002373979 0.022458040 -0.011303468 -0.058672857 -0.022472760 -0.011300213 0.058675109 -0.016655847 0.006610793 -0.008679760 0.016663789 0.006603879 0.008683882 -0.000734990 0.002069062 0.004002224 0.000734950 0.002068598 -0.004001792 0.000471764 0.000337699 -0.013219334 -0.000472183 0.000337690 0.013219133 0.000912319 0.001355939 0.000134158 -0.000881372 -0.000304091 -0.000522205 0.000881328 -0.000304690 0.000522159 -0.000911558 0.001356271 -0.000134782 -0.001641817 0.000208797 0.000174644 -0.001453400 -0.002150055 -0.003004704 0.001642125 0.000208119 -0.000174245 0.001452748 -0.002150956 0.003004534 0.000612285 -0.000767317 0.000698422 -0.000473855 0.000901842 -0.002287830 -0.000612641 -0.000767265 -0.000698530 0.000474393 0.000901129 0.002287334 -0.001740497 -0.000041331 0.000866496 0.001166557 0.000007758 -0.000142758 0.001740754 -0.000042195 -0.000866709 -0.001166037 0.000008393 0.000142496 -0.000382671 0.001893013 -0.007207516 0.000382620 0.001892891 0.007206937 0.003434974 -0.000100801 -0.005154880 -0.002342974 0.000193336 -0.003632006 0.002342843 0.000191567 0.003632474 -0.003435030 -0.000099596 0.005155474 0.001596679 0.001791049 0.002838387 0.006487437 -0.002126002 -0.005769404 0.004491351 0.000820871 0.002029805 -0.001595580 0.001792496 -0.002839144 -0.006488892 -0.002124923 0.005768077 -0.004487997 0.000820245 -0.002031878 0.066262757 0.010906792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1116.07201797492 -1116.07204016888 -0.000022193951 -1116.07203786570 0.000002303171 -1116.07204249802 -0.000004632320 -1116.07265629414 -0.000613796117 -1116.07266377246 -0.000007478315 -1116.07266297161 0.000000800841 -1116.07266390698 -0.000000935368 -1116.07266392384 -0.000000016860 -1116.07266392660 -0.000000002758 -1116.07266392703 -0.000000000428 -1116.07266392707 -0.000000000045 -1116.07266392704 0.000000000037 -1116.07266393 13 1.110269457639e+03 -7.496946877043e+03 2.821185339656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 402653184 MDV= 402437643 LenX= 402437643 LenY= 402332226 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.901628 -9.901611 -9.893882 -9.893878 -9.893670 -9.893654 -9.892582 -9.892579 -9.892488 -9.892484 -9.891721 -9.891718 -9.891555 -9.891551 -9.875445 -9.875428 -0.925335 -0.924708 -0.833126 -0.832932 -0.774081 -0.753042 -0.742666 -0.703068 -0.676945 -0.676329 -0.672807 -0.663764 -0.644039 -0.637303 -0.624757 -0.570104 -0.553491 -0.552077 -0.541999 -0.540870 -0.524513 -0.521364 -0.508050 -0.496802 -0.491391 -0.455412 -0.447574 -0.430951 -0.414490 -0.408641 -0.406339 -0.403085 -0.397245 -0.388851 -0.388462 -0.386290 -0.383732 -0.377844 -0.374272 -0.369136 -0.360073 -0.355504 -0.355014 -0.350458 -0.348356 -0.333929 -0.332594 -0.332408 -0.325170 -0.320873 -0.311021 -0.309874 -0.303205 -0.301760 -0.301566 -0.297733 -0.294070 -0.287951 -0.285112 -0.279917 -0.274983 -0.273315 -0.267757 -0.267525 -0.258217 -0.216170 -0.204891 -0.201148 -0.195463 -0.187439 -0.184255 -0.028311 -0.025129 -0.005866 -0.001015 0.056530 0.059696 0.081700 0.083627 0.094561 0.096821 0.099244 0.103226 0.106885 0.106969 0.111554 0.116570 0.126257 0.130017 0.133099 0.133413 0.136250 0.138285 0.138708 0.142764 0.154329 0.155096 0.162799 0.165017 0.165578 0.166547 0.173028 0.173835 0.177312 0.178568 0.183429 0.184868 0.185866 0.186609 0.190268 0.194082 0.196653 0.198154 0.201768 0.206403 0.208944 0.213208 0.218106 0.219125 0.220619 0.224273 0.228148 0.232681 0.235185 0.239410 0.241022 0.250126 0.254092 0.254309 0.258525 0.275755 0.278765 0.283599 0.294097 0.298529 0.304658 0.305682 0.309906 0.312395 0.313749 0.314828 0.319444 0.325139 0.331017 0.331923 0.348883 0.356173 0.358522 0.360137 0.371725 0.375891 0.377935 0.383017 0.384121 0.387917 0.393394 0.397149 0.399036 0.411088 0.416870 0.418044 0.423269 0.423431 0.426141 0.442245 0.445043 0.448579 0.450670 0.456692 0.457686 0.462617 0.479212 0.483470 0.487676 0.497626 0.502537 0.513149 0.514555 0.516001 0.517977 0.525901 0.527347 0.538734 0.551634 0.562979 0.565900 0.599500 0.599531 0.625888 0.632113 0.635343 0.646363 0.651290 0.667768 0.675227 0.677177 0.695513 0.714287 0.718278 0.727361 0.735612 0.751493 0.755453 0.782561 0.783799 0.799201 0.813137 0.820785 0.825339 0.831430 0.841588 0.845711 0.862120 0.876702 0.880995 0.893018 0.914478 0.915569 0.923461 0.925823 0.927434 0.958208 0.961352 0.975113 0.980510 0.993060 0.993715 0.999676 1.020602 1.033225 1.041462 1.054896 1.070828 1.080777 1.083984 1.094551 1.096641 1.097916 1.115138 1.117643 1.120430 1.128151 1.130790 1.161934 1.162708 1.169115 1.176444 1.176889 1.184841 1.185927 1.210230 1.211197 1.220721 1.233093 1.247099 1.270654 1.311827 1.313813 1.325555 1.386968 1.394083 1.412216 1.415825 1.442922 1.453247 1.466541 1.516792 1.538239 1.582344 1.616733 1.715387 1.750960 22.369910 22.429426 22.432313 22.496259 22.527349 22.580087 22.596500 22.599983 22.599994 22.618317 22.647897 22.651565 22.654045 22.676417 22.678507 22.683077 22.685324 22.690969 22.710613 22.736129 22.765635 22.814272 31.516424 31.524762 41.572229 41.591547 29.117817 29.117835 22.045049 22.045070 15.959007 15.959007 15.958820 15.958823 15.956653 15.957305 15.953678 15.955638 15.957298 15.957336 15.953250 15.954937 15.958316 15.958316 15.953677 15.954288 15.958325 15.958376 15.957136 15.957139 15.954459 15.954463 2.429277 2.437873 2.040083 2.049884 1.490521 1.414997 1.392885 1.452245 1.493010 1.482498 1.424352 1.589891 1.515403 1.481842 1.568132 1.468813 1.443092 1.468002 1.336441 1.471600 1.421079 1.548566 1.390950 1.346183 1.318324 1.065674 1.180875 1.176303 1.221683 1.201883 1.489689 1.386862 1.039111 1.149319 1.192381 1.110623 1.108276 1.196103 1.129236 1.197297 1.211494 1.230726 1.158341 1.168922 1.196708 1.497556 1.273567 1.242226 1.947226 1.719003 1.295854 1.246907 1.206368 1.214643 1.205404 1.333453 1.382407 1.355964 1.332167 1.270161 1.243254 1.244407 1.374648 1.440748 1.526891 1.199363 1.515164 2.010724 1.740365 2.320000 2.336798 1.398651 1.487215 2.084846 2.113900 1.203164 1.199834 1.087469 1.249640 1.251234 1.325377 1.227098 1.063954 1.084414 1.229978 1.088642 1.142596 1.139353 1.044903 1.249803 1.327232 0.986609 1.031099 1.185494 1.006732 1.173239 1.609154 1.547091 1.172084 1.241148 1.291936 1.321553 1.334780 1.475003 1.373963 1.245566 1.511861 1.184337 1.432156 1.507656 1.218346 1.501045 1.331703 1.433185 1.362269 1.280150 1.265467 1.314060 1.138526 1.383783 1.346704 1.337008 1.376535 1.533835 1.293983 1.336546 1.405624 1.356560 1.556752 1.306231 1.406325 1.501436 1.571748 1.494971 1.486630 1.577115 1.526352 1.767721 1.484235 1.436602 1.612457 1.510356 1.668911 1.802900 1.510928 1.735145 1.654881 1.926633 1.750208 1.997741 1.344269 1.926893 1.862414 1.922812 1.740631 1.993694 1.580156 2.120852 1.703433 2.153097 2.163363 2.470461 2.221818 2.499064 1.996030 2.563141 1.803789 2.354974 1.719319 2.078411 1.991983 2.305629 2.080141 2.473881 2.401838 2.265329 2.082877 2.650922 2.904500 2.347163 2.144700 2.393204 2.189287 2.094705 2.156087 2.154573 2.290338 2.263954 2.142188 2.601689 2.774721 2.256255 2.208426 2.195008 2.011909 1.974159 1.973395 2.039614 2.040989 1.990022 2.270025 2.206292 2.032634 2.438617 2.207225 2.088963 2.306615 2.591920 2.631790 2.611412 2.809682 2.875340 2.763438 2.814715 2.711393 2.837944 2.850017 2.851772 3.015284 2.770974 2.894473 2.979925 3.070358 2.974163 2.999773 3.012872 2.945737 3.016098 2.889541 3.016196 2.805650 2.997232 2.783452 3.069488 2.908025 2.764501 2.685336 2.658449 2.610070 2.718539 2.792315 2.748362 2.642672 2.647708 2.668562 2.801805 2.753810 2.767642 2.784854 2.703476 2.989287 2.823568 2.758424 2.743797 2.745776 2.650337 2.928765 2.774184 2.824363 2.797573 2.905976 2.788659 3.097189 3.216894 2.929598 2.987035 3.064915 3.321400 3.327253 3.558585 5.085625 5.167942 57.410151 57.404438 57.403467 57.421661 57.416624 57.414604 57.413100 57.412936 57.410274 57.411420 57.386942 57.387720 57.403204 57.365450 57.365577 57.390502 57.401505 57.389180 57.383200 57.397996 57.400927 57.384375 80.073717 80.073269 105.846806 105.844244 1.110269457639D+03 PT18613.700S 2018-03-16T21:29:02.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13239 0.85931 0.96297 0.84966 1.14940 1.20916 1.06745 0.41474 0.42696 0.21004 1.13239 0.85931 0.96297 0.84966 1.14948 1.20908 1.06746 0.41476 0.42694 0.21004 1.15920 0.83108 0.82474 0.73233 1.09639 1.03763 0.96726 0.35567 0.26471 0.13545 1.15920 0.83108 0.82474 0.73233 1.09630 1.03772 0.96726 0.35553 0.26484 0.13546 1.17429 0.81393 0.71868 0.64958 0.87649 0.86209 0.89666 0.03815 0.04795 0.20243 1.17429 0.81393 0.71868 0.64958 0.87649 0.86208 0.89666 0.03815 0.04794 0.20244 1.17438 0.81405 0.72775 0.58206 0.86308 0.81558 0.89914 0.02338 0.02044 0.15778 1.17438 0.81405 0.72775 0.58207 0.86306 0.81562 0.89913 0.02338 0.02046 0.15777 1.17428 0.81417 0.72190 0.63717 0.87032 0.89608 0.89994 0.06881 0.19377 0.18133 1.17428 0.81417 0.72190 0.63717 0.87031 0.89610 0.89994 0.06878 0.19381 0.18132 1.17429 0.81416 0.72384 0.62329 0.86063 0.90624 0.89842 0.09309 0.17139 0.17651 1.17429 0.81416 0.72384 0.62329 0.86062 0.90625 0.89842 0.09306 0.17144 0.17650 1.17427 0.81423 0.72221 0.62606 0.87035 0.88299 0.91222 0.09186 0.11633 0.20014 1.17427 0.81423 0.72221 0.62606 0.87036 0.88297 0.91222 0.09190 0.11629 0.20015 1.17428 0.81425 0.72306 0.61963 0.90639 0.85903 0.90019 0.16487 0.05318 0.17863 1.17428 0.81425 0.72306 0.61963 0.90639 0.85904 0.90019 0.16487 0.05319 0.17862 1.17436 0.81385 0.75385 0.39978 0.91126 0.76749 0.92415 -0.15564 0.19624 -0.37864 1.17436 0.81385 0.75385 0.39978 0.91126 0.76749 0.92415 -0.15565 0.19624 -0.37864 1.17435 0.81392 0.74889 0.57284 0.93222 0.76819 0.93277 0.13462 0.26084 0.19293 1.17432 0.81393 0.74938 0.54179 0.93612 0.76825 0.93412 0.11181 0.23817 0.11411 1.17432 0.81393 0.74938 0.54180 0.93612 0.76825 0.93412 0.11181 0.23817 0.11411 1.17435 0.81392 0.74889 0.57284 0.93222 0.76820 0.93277 0.13462 0.26084 0.19293 1.17453 0.81413 0.79854 0.20028 0.78525 0.82624 0.88506 0.10621 0.08582 0.02448 1.17453 0.81413 0.79854 0.20028 0.78530 0.82618 0.88507 0.10617 0.08584 0.02447 1.17412 0.81425 0.72106 0.73581 0.95610 0.90979 0.90087 0.23255 0.21060 0.18665 1.17412 0.81425 0.72106 0.73581 0.95609 0.90981 0.90087 0.23253 0.21062 0.18665 0.51419 0.27985 0.51419 0.27985 0.50264 0.23384 0.50264 0.23383 0.51556 0.28305 0.51467 0.26556 0.51467 0.26556 0.51556 0.28305 0.51306 0.26369 0.51548 0.29648 0.51306 0.26369 0.51548 0.29648 0.51546 0.28038 0.51497 0.29042 0.51546 0.28038 0.51497 0.29042 0.51394 0.28590 0.51559 0.28271 0.51394 0.28590 0.51559 0.28271 0.50187 0.21847 0.50187 0.21846 0.52207 0.24765 0.52085 0.25611 0.52085 0.25611 0.52207 0.24765 0.50678 0.25805 0.51459 0.27359 0.48662 0.18507 0.50678 0.25804 0.51459 0.27359 0.48662 0.18507 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.282091 -0.282095 -0.404449 -0.404454 -0.280248 -0.280253 -0.077663 -0.077667 -0.457770 -0.457769 -0.441861 -0.441858 -0.410666 -0.410667 -0.393521 -0.393520 0.593303 0.593310 -0.531574 -0.381999 -0.381999 -0.531573 0.299469 0.299493 -0.841807 -0.841808 0.205962 0.205962 0.263529 0.263532 0.201386 0.219772 0.219773 0.201385 0.223251 0.188041 0.223250 0.188042 0.204168 0.194617 0.204169 0.194616 0.200155 0.201702 0.200155 0.201702 0.279663 0.279665 0.230281 0.223032 0.223032 0.230282 0.235176 0.211816 0.328316 0.235181 0.211821 0.328305 0.00000 -9.98520 -9.93082 -9.93081 -9.90540 -9.90539 -9.90163 -9.90161 -9.89388 -9.89388 -9.89367 -9.89365 -9.89258 -9.89258 -9.89249 -9.89248 -9.89172 -9.89172 -9.89155 -9.89155 -9.87545 -9.87543 -0.92533 -0.92471 -0.83313 -0.83293 -0.77408 -0.75304 -0.74267 -0.70307 -0.67695 -0.67633 -0.67281 -0.66376 -0.64404 -0.63730 -0.62476 -0.57010 -0.55349 -0.55208 -0.54200 -0.54087 -0.52451 -0.52136 -0.50805 -0.49680 -0.49139 -0.45541 -0.44757 -0.43095 -0.41449 -0.40864 -0.40634 -0.40309 -0.39725 -0.38885 -0.38846 -0.38629 -0.38373 -0.37784 -0.37427 -0.36914 -0.36007 -0.35550 -0.35501 -0.35046 -0.34836 -0.33393 -0.33259 -0.33241 -0.32517 -0.32087 -0.31102 -0.30987 -0.30320 -0.30176 -0.30157 -0.29773 -0.29407 -0.28795 -0.28511 -0.27992 -0.27498 -0.27331 -0.26776 -0.26753 -0.25822 -0.21617 -0.20489 -0.20115 -0.19546 -0.18744 -0.18426 -0.02831 -0.02513 -0.00587 -0.00102 0.05653 0.05970 0.08170 0.08363 0.09456 0.09682 0.09924 0.10323 0.10689 0.10697 0.11155 0.11657 0.12626 0.13002 0.13310 0.13341 0.13625 0.13829 0.13871 0.14276 0.15433 0.15510 0.16280 0.16502 0.16558 0.16655 0.17303 0.17383 0.17731 0.17857 0.18343 0.18487 0.18587 0.18661 0.19027 0.19408 0.19665 0.19815 0.20177 0.20640 0.20894 0.21321 0.21811 0.21912 0.22062 0.22427 0.22815 0.23268 0.23518 0.23941 0.24102 0.25013 0.25409 0.25431 0.25852 0.27576 0.27877 0.28360 0.29410 0.29853 0.30466 0.30568 0.30991 0.31239 0.31375 0.31483 0.31944 0.32514 0.33102 0.33192 0.34888 0.35617 0.35852 0.36014 0.37173 0.37589 0.37794 0.38302 0.38412 0.38792 0.39339 0.39715 0.39904 0.41109 0.41687 0.41804 0.42327 0.42343 0.42614 0.44224 0.44504 0.44858 0.45067 0.45669 0.45769 0.46262 0.47921 0.48347 0.48768 0.49763 0.50254 0.51315 0.51456 0.51600 0.51798 0.52590 0.52735 0.53873 0.55163 0.56298 0.56590 0.59950 0.59953 0.62589 0.63211 0.63534 0.64636 0.65129 0.66777 0.67523 0.67718 0.69551 0.71429 0.71828 0.72736 0.73561 0.75149 0.75545 0.78256 0.78380 0.79920 0.81314 0.82079 0.82534 0.83143 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13249 0.85924 0.96651 0.87188 1.13613 1.21168 1.03692 0.42252 0.44114 0.23418 1.13249 0.85924 0.96651 0.87188 1.13627 1.21154 1.03692 0.42256 0.44110 0.23417 1.15919 0.83109 0.82594 0.71848 1.09902 1.03475 0.97215 0.35280 0.24669 0.14544 1.15919 0.83109 0.82594 0.71848 1.09893 1.03484 0.97214 0.35262 0.24687 0.14544 1.17432 0.81394 0.71855 0.65470 0.86750 0.85621 0.89950 0.03472 0.04785 0.18800 1.17432 0.81394 0.71855 0.65469 0.86751 0.85621 0.89950 0.03472 0.04785 0.18798 1.17436 0.81406 0.72865 0.57526 0.86207 0.81657 0.90768 0.01665 0.01998 0.16870 1.17436 0.81406 0.72865 0.57525 0.86204 0.81660 0.90767 0.01664 0.01999 0.16869 1.17430 0.81418 0.72183 0.64339 0.86475 0.89302 0.89872 0.06951 0.19000 0.18023 1.17430 0.81418 0.72183 0.64339 0.86474 0.89304 0.89871 0.06949 0.19004 0.18022 1.17430 0.81418 0.72348 0.63163 0.85559 0.90577 0.89500 0.09003 0.16979 0.16718 1.17430 0.81418 0.72348 0.63164 0.85559 0.90578 0.89499 0.09000 0.16983 0.16717 1.17430 0.81424 0.72197 0.63426 0.86480 0.87955 0.91089 0.08937 0.11670 0.19697 1.17430 0.81424 0.72197 0.63426 0.86482 0.87953 0.91089 0.08940 0.11666 0.19698 1.17430 0.81426 0.72293 0.62765 0.90367 0.85301 0.89874 0.16085 0.05342 0.17684 1.17430 0.81426 0.72293 0.62765 0.90366 0.85302 0.89874 0.16084 0.05343 0.17683 1.17439 0.81389 0.75291 0.42279 0.90203 0.76380 0.91661 -0.15347 0.19945 -0.36355 1.17439 0.81389 0.75291 0.42280 0.90203 0.76380 0.91661 -0.15347 0.19946 -0.36356 1.17438 0.81395 0.74883 0.58258 0.92372 0.76431 0.92589 0.12534 0.26409 0.18533 1.17436 0.81396 0.74925 0.55735 0.92681 0.76319 0.92868 0.10737 0.24199 0.11384 1.17436 0.81396 0.74925 0.55735 0.92681 0.76319 0.92868 0.10737 0.24199 0.11383 1.17438 0.81395 0.74883 0.58258 0.92372 0.76431 0.92589 0.12534 0.26409 0.18533 1.17460 0.81416 0.79769 0.22485 0.77042 0.81860 0.87312 0.11638 0.09681 0.02750 1.17460 0.81416 0.79769 0.22486 0.77050 0.81851 0.87313 0.11635 0.09686 0.02750 1.17417 0.81427 0.72211 0.73838 0.95432 0.90548 0.88532 0.24471 0.20130 0.16977 1.17417 0.81427 0.72211 0.73839 0.95431 0.90551 0.88531 0.24467 0.20134 0.16976 0.51599 0.29011 0.51599 0.29012 0.51001 0.23023 0.51001 0.23024 0.51469 0.28792 0.51404 0.26760 0.51404 0.26760 0.51469 0.28792 0.51311 0.26507 0.51322 0.30858 0.51311 0.26507 0.51322 0.30858 0.51457 0.28138 0.51354 0.29629 0.51457 0.28138 0.51354 0.29629 0.51299 0.28969 0.51474 0.28361 0.51299 0.28969 0.51474 0.28361 0.49795 0.22159 0.49795 0.22159 0.51776 0.26036 0.51743 0.26442 0.51743 0.26442 0.51776 0.26036 0.50502 0.25926 0.51141 0.29151 0.49241 0.18234 0.50502 0.25927 0.51141 0.29152 0.49240 0.18231 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.312689 -0.312685 -0.385528 -0.385533 -0.255292 -0.255265 -0.083971 -0.083963 -0.449938 -0.449940 -0.426956 -0.426962 -0.403041 -0.403047 -0.385659 -0.385658 0.571137 0.571126 -0.508434 -0.376791 -0.376796 -0.508437 0.285864 0.285843 -0.809827 -0.809846 0.193899 0.193891 0.259763 0.259759 0.197388 0.218362 0.218361 0.197387 0.221817 0.178196 0.221817 0.178195 0.204049 0.190170 0.204048 0.190171 0.197321 0.201652 0.197321 0.201651 0.280457 0.280454 0.221875 0.218152 0.218150 0.221875 0.235719 0.197077 0.325249 0.235709 0.197072 0.325282 0.00000 1.79150136e-04 -1.03230240e+00 -6.80033964e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 -2.6239 -0.0002 2.6239 -135.6900 -164.9419 -148.8542 -0.0026 -13.1564 0.0009 14.1387 -15.1132 0.9745 -0.0026 -13.1564 0.0009 0.0034 16.8591 0.0199 0.0248 -21.5369 -0.0078 0.0021 -4.4481 0.0167 -29.8573 -10657.8982 -3252.5642 -813.6591 0.6044 6.5699 0.7174 -0.0330 -6.2091 -0.0508 -2408.7450 -1914.2195 -711.6851 -0.0414 -40.0081 0.2128 0 -1116.0726639 4.336E-9 1.991E-5 10.5117741,-11.2362927,0.7245186,-0.0019656,-9.7814913,0.0006546 C01 [X(C22H32N2O2)] 0.0001792 -1.0323024 -0.000068 @ 0.000027466 0.000008580 -0.000068514 -0.000022440 0.000011095 0.000065869 0.000040316 0.000003979 -0.000004803 -0.000044320 0.000001601 0.000006445 -0.000005685 -0.000021167 0.000020465 0.000006003 -0.000023232 -0.000020095 0.000002474 0.000041808 -0.000001655 -0.000002278 0.000043637 0.000002112 0.000002672 0.000001627 -0.000000364 -0.000001432 0.000001261 0.000000623 0.000006972 0.000007767 -0.000020136 -0.000006384 0.000007679 0.000020193 -0.000010169 -0.000021385 0.000006667 0.000009941 -0.000020876 -0.000005966 -0.000003722 0.000017907 -0.000004796 0.000004566 0.000017676 0.000004090 -0.000007107 -0.000019864 -0.000036829 0.000006315 -0.000019762 0.000035038 0.000000325 0.000008687 -0.000000549 -0.000007654 0.000003954 -0.000009812 0.000007294 0.000004454 0.000010392 0.000000169 0.000008758 0.000001183 -0.000015872 -0.000013781 0.000102359 0.000019629 -0.000009381 -0.000103147 -0.000057374 0.000026635 -0.000052778 0.000050887 0.000025208 0.000052058 0.000000741 -0.000000177 0.000007206 -0.000000756 -0.000000826 -0.000006816 -0.000006343 -0.000005522 -0.000000657 0.000006076 -0.000005121 0.000000479 -0.000000231 -0.000003308 -0.000002690 0.000003762 0.000002024 0.000000388 -0.000004195 0.000001541 -0.000000503 0.000000583 -0.000003015 0.000002302 -0.000000468 -0.000003649 0.000001715 0.000004637 0.000008136 0.000000952 0.000000288 -0.000004047 -0.000001785 -0.000004410 0.000008005 -0.000001052 0.000006943 0.000003057 -0.000004344 0.000000566 0.000006357 0.000003486 -0.000007011 0.000003119 0.000004177 -0.000000276 0.000006017 -0.000003358 -0.000003289 -0.000006641 0.000001721 -0.000000419 -0.000000758 0.000004657 0.000003311 -0.000006655 -0.000001660 0.000000405 -0.000001374 -0.000004537 -0.000004718 0.000006379 0.000003661 0.000005337 0.000006231 -0.000003765 0.000003294 -0.000011145 0.000004936 0.000000420 -0.000011368 0.000005170 -0.000000724 -0.000011091 -0.000004930 -0.000003434 -0.000011501 -0.000004895 0.000025286 -0.000001110 0.000005403 0.000020990 0.000002258 -0.000002932 0.000001430 -0.000031567 0.000030720 -0.000024949 -0.000000939 -0.000005585 -0.000022313 0.000002320 0.000003275 -0.000001125 -0.000028494 -0.000028784 324.24759999999975 AuxInfo=1/0/N:25,26,13,14,15,16,9,10,11,12,19,21,20,22,23,24,17,18,5,6,7,8,3,4,1,2/E:(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)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:58O1O1NNCCCCCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s5;s6;s17;s18s19;s17;s18s21;s1s3;s2s4;s23;s24;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000270587 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C22H32N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:25,26,13,14,15,16,9,10,11,12,19,21,20,22,23,24,17,18,5,6,7,8,3,4,1,2/E:(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)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:58O1O1NNCCCCCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s5;s6;s17;s18s19;s17;s18s21;s1s3;s2s4;s23;s24;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16118.inp" -scrdir="/scratch/" chk=000270587-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 000270587 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000101 0.000024 0.015732 0.004539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.011802e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2449.4193475765 324 752 324 97 97 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 58 58 58 1.00e+00 60 F C22H32N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:25,26,13,14,15,16,9,10,11,12,19,21,20,22,23,24,17,18,5,6,7,8,3,4,1,2/E:(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)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:58O1O1NNCCCCCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s5;s6;s17;s18s19;s17;s18s21;s1s3;s2s4;s23;s24;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3617388 0.1193593 0.0984246 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= 24310 NPrTT= 121920 LenC2= 20767 LenP2D= 63172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.86D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 307 308 309 310 310 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1115.47049818754 -1115.39626995846 0.074228229072 -1115.83217022180 -0.435900263338 -1115.73157308944 0.100597132360 -1116.01344636696 -0.281873277518 -1116.07146210993 -0.058015742974 -1116.07187615718 -0.000414047244 -1116.07208365950 -0.000207502318 -1116.07209399917 -0.000010339676 -1116.07265431348 -0.000560314309 -1116.07266425366 -0.000009940174 -1116.07266302409 0.000001229565 -1116.07266445026 -0.000001426170 -1116.07266449601 -0.000000045748 -1116.07266449715 -0.000000001140 -1116.07266449721 -0.000000000060 -1116.07266449734 -0.000000000132 -1116.07266449735 -0.000000000005 -1116.07266450 18 1.110269442822e+03 -7.496946748481e+03 2.821185293585e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338026 IEndB= 338026 NGot= 402653184 MDV= 402437099 LenX= 402437099 LenY= 402331682 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652276 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 3.77D+02 6.82D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.19D+02 2.39D+00. 174 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 3.03D-01 5.24D-02. 174 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.23D-04 8.80D-04. 87 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 1.01D-08 7.19D-06. 3 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 8.18D-13 4.92D-08. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 6.76D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.43D-14 Solved reduced A of dimension 788 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.568 0.001 222.751 -3.430 0.001 210.584 467.410 0.004 336.949 -25.619 0.003 473.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14546.400S 2018-03-16T22:30:06.000+01:00 -18.71341 -18.71340 -14.01215 -14.01215 -9.98521 -9.98520 -9.93082 -9.93081 -9.90540 -9.90539 -9.90163 -9.90161 -9.89388 -9.89388 -9.89367 -9.89365 -9.89258 -9.89258 -9.89249 -9.89248 -9.89172 -9.89172 -9.89156 -9.89155 -9.87545 -9.87543 -0.92533 -0.92471 -0.83313 -0.83293 -0.77408 -0.75304 -0.74267 -0.70307 -0.67695 -0.67633 -0.67281 -0.66376 -0.64404 -0.63730 -0.62476 -0.57010 -0.55349 -0.55208 -0.54200 -0.54087 -0.52451 -0.52136 -0.50805 -0.49680 -0.49139 -0.45541 -0.44757 -0.43095 -0.41449 -0.40864 -0.40634 -0.40309 -0.39725 -0.38885 -0.38846 -0.38629 -0.38373 -0.37784 -0.37427 -0.36914 -0.36007 -0.35550 -0.35501 -0.35046 -0.34836 -0.33393 -0.33259 -0.33241 -0.32517 -0.32087 -0.31102 -0.30987 -0.30320 -0.30176 -0.30157 -0.29773 -0.29407 -0.28795 -0.28511 -0.27992 -0.27498 -0.27331 -0.26776 -0.26753 -0.25822 -0.21617 -0.20489 -0.20115 -0.19546 -0.18744 -0.18425 -0.02831 -0.02513 -0.00587 -0.00101 0.05653 0.05970 0.08170 0.08363 0.09456 0.09682 0.09924 0.10323 0.10689 0.10697 0.11155 0.11657 0.12626 0.13002 0.13310 0.13341 0.13625 0.13828 0.13871 0.14276 0.15433 0.15510 0.16280 0.16502 0.16558 0.16655 0.17303 0.17384 0.17731 0.17857 0.18343 0.18487 0.18587 0.18661 0.19027 0.19408 0.19665 0.19815 0.20177 0.20640 0.20894 0.21321 0.21811 0.21912 0.22062 0.22427 0.22815 0.23268 0.23518 0.23941 0.24102 0.25013 0.25410 0.25431 0.25853 0.27576 0.27876 0.28360 0.29410 0.29853 0.30466 0.30568 0.30991 0.31239 0.31375 0.31483 0.31945 0.32514 0.33102 0.33193 0.34888 0.35617 0.35852 0.36014 0.37172 0.37589 0.37793 0.38302 0.38412 0.38792 0.39339 0.39715 0.39904 0.41109 0.41687 0.41805 0.42327 0.42343 0.42614 0.44225 0.44504 0.44858 0.45067 0.45669 0.45769 0.46261 0.47921 0.48347 0.48768 0.49763 0.50254 0.51315 0.51456 0.51600 0.51797 0.52590 0.52735 0.53873 0.55163 0.56298 0.56590 0.59950 0.59953 0.62589 0.63211 0.63534 0.64636 0.65129 0.66777 0.67523 0.67718 0.69551 0.71429 0.71828 0.72736 0.73561 0.75150 0.75545 0.78256 0.78380 0.79920 0.81314 0.82078 0.82534 0.83143 0.84159 0.84571 0.86212 0.87670 0.88100 0.89302 0.91448 0.91557 0.92346 0.92582 0.92743 0.95821 0.96135 0.97511 0.98051 0.99306 0.99371 0.99968 1.02060 1.03322 1.04146 1.05489 1.07083 1.08078 1.08398 1.09455 1.09664 1.09792 1.11514 1.11764 1.12043 1.12815 1.13079 1.16194 1.16271 1.16912 1.17644 1.17689 1.18484 1.18593 1.21023 1.21120 1.22072 1.23309 1.24710 1.27066 1.31183 1.31382 1.32556 1.38697 1.39408 1.41222 1.41583 1.44292 1.45325 1.46655 1.51679 1.53824 1.58234 1.61673 1.71539 1.75096 22.36991 22.42943 22.43231 22.49626 22.52735 22.58009 22.59650 22.59998 22.59999 22.61832 22.64790 22.65156 22.65404 22.67642 22.67851 22.68308 22.68532 22.69097 22.71061 22.73613 22.76564 22.81427 31.51642 31.52476 41.57223 41.59155 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.312703 -0.312699 -0.385533 -0.385538 -0.255265 -0.255239 -0.083997 -0.083988 -0.449945 -0.449947 -0.426953 -0.426959 -0.403054 -0.403059 -0.385651 -0.385651 0.571155 0.571145 -0.508440 -0.376816 -0.376821 -0.508444 0.285896 0.285875 -0.809843 -0.809861 0.193894 0.193886 0.259762 0.259757 0.197391 0.218364 0.218363 0.197390 0.221819 0.178199 0.221819 0.178199 0.204051 0.190172 0.204051 0.190173 0.197321 0.201651 0.197320 0.201649 0.280457 0.280454 0.221877 0.218158 0.218156 0.221877 0.235721 0.197080 0.325253 0.235711 0.197074 0.325286 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 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.312703 -0.312699 -0.105077 -0.105084 -0.061371 -0.061353 0.175765 0.175769 -0.034190 -0.034194 -0.026935 -0.026941 -0.008830 -0.008835 0.013321 0.013319 0.571155 0.571145 -0.286563 -0.158659 -0.158666 -0.286567 0.285896 0.285875 -0.051790 -0.051790 0.00000 -3.58045983e-04 -1.03230442e+00 2.57495496e-05 3.21567968e+02 1.30849595e-03 2.22751236e+02 -3.42981195e+00 5.01045955e-04 2.10584151e+02 -11.9333 -0.0008 -0.0003 0.0005 1.1154 13.6548 21.3380 27.4560 46.4623 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2930 27.4390 46.0765 50.3926 57.0039 66.9541 77.3990 93.0965 100.3065 114.0342 121.9917 134.9004 156.3131 185.1725 202.2412 203.3312 208.3618 213.1220 224.4783 261.8378 270.4631 311.5841 316.0756 319.4858 330.3786 380.7157 395.6367 398.1033 402.3249 421.0871 445.3202 449.1962 456.5860 463.9584 482.0593 524.9951 530.5220 556.0571 558.0121 568.5224 604.4866 605.8604 615.3962 617.2499 629.0283 640.1515 747.1657 755.3066 773.4597 802.8980 818.7624 832.3281 838.5755 842.2138 842.8520 867.4007 872.8075 893.3737 896.7638 920.4184 920.9118 942.1019 952.2962 961.4470 964.4296 965.5553 965.6278 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