Gaussian 09 GINC-KIMIK2019 CBGUSER 000244915 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.2121999999998 0 1 AuxInfo=1/0/N:23,17,19,13,15,12,16,10,21,9,18,20,6,11,4,7,14,22,5,8,2,3,1/CRV:12.3,18.3,21.1,22.1/rA:53OO1O1CCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s5;s4;s6;s1s8;s11s12;s13s14;s5;s8;s8;s2s11;s18;s1s3s21;s20;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1567.inp" -scrdir="/scratch/" chk=000244915.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244915 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 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 23 23 23 14 22 20 22 5 6 12 24 9 11 17 7 13 25 8 10 26 14 18 19 10 27 28 29 30 15 20 31 15 32 33 16 34 35 16 36 37 38 39 40 41 42 43 21 44 45 46 47 48 23 22 49 50 51 52 53 1.4594 1.3776 1.2106 1.2095 1.5636 1.5344 1.5368 1.1209 1.5402 1.5639 1.5355 1.5606 1.5399 1.1191 1.5595 1.5438 1.1186 1.554 1.5475 1.5329 1.5387 1.1056 1.1079 1.1077 1.1065 1.5525 1.5202 1.114 1.5464 1.1004 1.103 1.532 1.1073 1.1069 1.5276 1.1139 1.1079 1.1009 1.1078 1.1075 1.0944 1.0965 1.0982 1.529 1.1078 1.1074 1.0943 1.0978 1.0981 1.5054 1.5077 1.1123 1.1148 1.0975 1.0996 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 14 5 5 5 6 6 12 4 4 4 9 9 11 4 4 4 7 7 13 6 6 6 8 8 10 7 7 7 14 14 18 5 5 5 10 10 27 7 7 7 9 9 29 5 5 5 15 15 20 4 4 4 15 15 32 6 6 6 16 16 34 1 1 1 8 8 16 11 11 11 12 12 37 13 13 13 14 14 39 5 5 5 41 41 42 8 8 8 21 21 44 8 8 8 46 46 47 2 2 11 18 18 18 22 22 49 1 1 3 20 20 20 51 51 52 1 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 22 6 12 24 12 24 24 9 11 17 11 17 17 7 13 25 13 25 25 8 10 26 10 26 26 14 18 19 18 19 19 10 27 28 27 28 28 9 29 30 29 30 30 15 20 31 20 31 31 15 32 33 32 33 33 16 34 35 34 35 35 8 16 36 16 36 36 12 37 38 37 38 38 14 39 40 39 40 40 41 42 43 42 43 43 21 44 45 44 45 45 46 47 48 47 48 48 11 23 23 22 49 50 49 50 50 3 21 21 51 52 53 52 53 53 120.2666 110.8164 103.6684 108.0756 119.5019 107.3622 106.9138 107.3281 100.8368 113.3876 115.1718 110.3576 109.5265 107.4333 111.3848 109.6691 111.4092 108.6318 108.2723 110.1369 111.7958 107.5377 111.9679 107.7891 107.3921 106.3602 111.2015 111.85 105.3322 111.6019 110.2522 110.1082 110.4272 110.4525 110.0024 110.0169 105.7521 113.1904 109.8545 109.4705 109.2116 109.0334 105.812 104.3132 113.0993 109.3418 112.5507 109.171 108.2614 104.2178 112.0199 111.522 111.6984 111.0096 106.4845 111.71 109.5264 110.3405 109.4758 110.0295 105.5714 111.412 104.7788 104.8836 113.4424 110.891 110.9437 107.4782 110.4228 110.5199 110.8475 111.3666 106.2429 109.0669 111.0565 111.3128 109.9447 110.3686 105.0457 111.9001 111.7024 111.5384 107.3914 107.1222 106.9006 112.0082 109.889 110.1764 109.8626 109.3058 105.3863 111.8528 111.4969 111.5529 107.5578 107.4584 106.6521 123.0325 121.3775 115.5801 116.6042 110.1497 109.8603 108.1779 106.7988 104.5244 114.8614 120.8898 124.2124 111.0945 112.3265 110.9875 107.5606 106.7322 107.8926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 14 14 6 6 6 12 12 12 24 24 24 5 5 5 12 12 12 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 11 11 11 17 17 17 4 4 4 9 9 9 17 17 17 4 4 4 9 9 9 11 11 11 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 10 10 10 26 26 26 6 6 6 8 8 8 26 26 26 7 7 7 18 18 18 19 19 19 7 7 7 14 14 14 19 19 19 7 7 7 14 14 14 18 18 18 5 5 5 27 27 27 28 28 28 5 5 5 20 20 20 31 31 31 5 5 15 15 31 31 4 4 4 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 1 1 1 8 8 8 36 36 36 8 8 8 44 44 44 45 45 45 2 2 2 11 11 11 18 18 49 49 50 50 1 1 1 1 1 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 14 14 14 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 8 16 36 3 21 9 11 17 9 11 17 9 11 17 7 13 25 7 13 25 7 13 25 15 32 33 15 32 33 15 32 33 10 27 28 10 27 28 10 27 28 15 20 31 15 20 31 15 20 31 41 42 43 41 42 43 41 42 43 8 10 26 8 10 26 8 10 26 16 34 35 16 34 35 16 34 35 14 18 19 14 18 19 14 18 19 9 29 30 9 29 30 9 29 30 1 16 36 1 16 36 1 16 36 21 44 45 21 44 45 21 44 45 46 47 48 46 47 48 46 47 48 7 29 30 7 29 30 7 29 30 12 37 38 12 37 38 12 37 38 2 23 2 23 2 23 11 37 38 11 37 38 11 37 38 14 39 40 14 39 40 14 39 40 13 39 40 13 39 40 13 39 40 22 49 50 22 49 50 22 49 50 51 52 53 51 52 53 1 3 1 3 1 3 40.1975 163.2491 -79.8384 172.6414 -9.4633 -65.3102 173.8012 56.8287 165.2953 44.4066 -72.5658 52.0712 -68.8174 174.2101 62.418 -175.3156 -55.4775 -177.2118 -54.9454 64.8927 -55.3994 66.867 -173.2949 -35.1317 -156.0547 84.7025 -159.0368 80.0402 -39.2026 78.9288 -41.9941 -161.237 58.8621 -62.8102 -179.4308 170.2233 48.551 -68.0696 -65.1449 173.1828 56.5622 -36.2556 -158.8785 80.4072 -151.4084 85.9687 -34.7456 83.5267 -39.0962 -159.8105 -172.2879 -51.8425 67.7259 -51.8504 68.5949 -171.8366 75.9523 -163.6023 -44.0339 179.9495 -54.8984 62.7464 57.6983 -177.1496 -59.5048 -61.484 63.6681 -178.6871 -175.1975 63.3386 -52.4614 -55.2551 -176.719 67.481 64.1411 -57.3229 -173.1229 -58.3212 -172.4917 63.7587 176.625 62.4546 -61.295 58.7256 -55.4448 -179.1944 52.4319 -69.9325 174.2863 176.5639 54.1995 -61.5817 -65.3002 172.3355 56.5542 179.0603 61.1111 -64.5174 -62.8206 179.2302 53.6017 56.8231 -61.1261 173.2454 172.3254 49.9174 -65.775 57.5143 -64.8936 179.414 -63.0202 174.5719 58.8795 77.7284 -161.7894 -42.6656 -163.2475 -42.7653 76.3585 -46.5534 73.9288 -166.9474 -54.4186 68.3032 -176.5175 67.506 -169.7722 -54.5929 -176.3844 -53.6625 61.5167 15.5379 -105.4849 137.2534 138.5191 17.4964 -99.7654 -101.2434 137.7338 20.4721 107.2014 -73.9271 -10.712 168.1595 -131.4727 47.3989 12.0403 132.7957 -109.1454 133.1776 -106.0669 11.992 -108.1392 12.6162 130.6751 54.5524 175.8715 -67.4627 176.0456 -62.6353 54.0305 -68.3609 52.9582 169.624 178.8934 56.9001 -58.5229 -59.376 178.6307 63.2076 66.2244 -55.769 -171.192 -30.1879 -153.9288 91.4527 92.235 -31.5058 -146.1244 -152.5847 83.6745 -30.9441 102.5729 -136.8956 -16.0137 -76.319 44.2125 165.0944 4.1783 -178.131 128.9259 -53.3835 -119.0583 58.6323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 17455 LenP2D= 55456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.05D-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) 0.00127 0.00194 0.00299 0.00335 0.00458 0.00478 0.00493 0.00521 0.00605 0.00660 0.00817 0.00857 0.01344 0.01500 0.01934 0.02043 0.02521 0.02659 0.02792 0.02818 0.03042 0.03410 0.03482 0.03735 0.03829 0.03902 0.04059 0.04152 0.04285 0.04423 0.04529 0.04608 0.04650 0.04704 0.04745 0.04846 0.04880 0.04909 0.05013 0.05119 0.05216 0.05244 0.05317 0.05349 0.05378 0.05469 0.05500 0.05520 0.05615 0.05621 0.05680 0.05836 0.06710 0.06881 0.07075 0.07116 0.07176 0.07315 0.07359 0.07447 0.07760 0.07815 0.08034 0.08201 0.08265 0.08315 0.08396 0.09147 0.10180 0.10227 0.10832 0.11144 0.12185 0.12298 0.12459 0.13255 0.13762 0.14070 0.15089 0.15657 0.15921 0.15990 0.15999 0.16004 0.16013 0.16047 0.16083 0.16268 0.16741 0.17567 0.18050 0.18788 0.19436 0.20945 0.21326 0.22172 0.24099 0.24545 0.24959 0.25495 0.25630 0.26395 0.26539 0.27042 0.27110 0.27486 0.27661 0.27960 0.28024 0.28527 0.28661 0.28848 0.28873 0.29023 0.29191 0.29412 0.30754 0.31025 0.31468 0.31663 0.31719 0.32081 0.32182 0.32232 0.32259 0.32472 0.32816 0.32832 0.32845 0.32863 0.32874 0.32886 0.32898 0.32923 0.32967 0.33070 0.33190 0.33358 0.33595 0.33661 0.33676 0.33874 0.33891 0.33930 0.33958 0.34113 0.34181 0.34275 0.34331 0.36469 0.47048 0.86402 1.00132 RFO step: Lambda=-2.83624528D-07. 1 2 3 0.00123285 0.00000150 0.00000000 0.00000205 0.00000156 0.00000156 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 A114 A115 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 2.83593 2.64998 2.38517 2.35763 2.95871 2.91656 2.92327 2.10889 2.92575 2.99949 2.93271 2.96072 2.92838 2.09743 2.97539 2.93650 2.11110 2.93676 2.94035 2.93269 2.93487 2.09955 2.09439 2.09111 2.09082 2.95710 2.89133 2.09735 2.96011 2.08672 2.09129 2.92212 2.08950 2.10007 2.88774 2.10201 2.08569 2.08740 2.08822 2.08963 2.08883 2.08480 2.08389 2.92209 2.09599 2.08857 2.08795 2.08663 2.08485 2.88158 2.89744 2.08713 2.09329 2.09413 2.08815 2.08114 2.10188 1.98190 1.81537 1.84686 2.08613 1.85342 1.86463 1.88571 1.72695 1.97343 2.02201 1.93088 1.91773 1.89210 1.94928 1.89685 1.94082 1.90406 1.87990 1.96076 1.94926 1.84757 1.97749 1.85497 1.86342 1.85374 1.93630 1.95979 1.83402 1.95221 1.92293 1.94087 1.90578 1.94086 1.90445 1.90016 1.87009 1.97235 1.91491 1.91599 1.90700 1.89219 1.85776 1.81308 1.99580 1.85655 1.98624 1.92501 1.88275 1.81362 1.95992 1.93177 1.95452 1.93646 1.86891 1.95996 1.91665 1.90263 1.91403 1.90793 1.85989 1.96692 1.86223 1.85014 1.99742 1.88109 1.89984 1.86043 1.90739 1.92543 1.95208 1.94746 1.87141 1.90258 1.93473 1.93449 1.90617 1.91663 1.86893 1.92840 1.95381 1.95464 1.87450 1.86398 1.88433 1.95469 1.89367 1.93727 1.91499 1.89664 1.86441 1.93228 1.94508 1.95812 1.87960 1.87803 1.86705 2.12885 2.11212 2.04221 2.04065 1.94551 1.92430 1.86628 1.83102 1.84271 2.06865 2.07098 2.14093 1.90668 1.94275 1.92819 1.86342 1.89703 1.92405 0.71816 2.92465 -1.33545 2.93558 -0.28175 -1.04978 3.12096 1.09327 2.93791 0.82547 -1.20223 0.97628 -1.13616 3.11932 1.02374 -3.11521 -1.04372 -3.10569 -0.96146 1.11003 -0.99845 1.14578 -3.06591 -0.61917 -2.73498 1.46059 -2.85198 1.31540 -0.77222 1.32960 -0.78621 -2.87383 0.97394 -1.12855 3.09466 2.89123 0.78874 -1.27124 -1.19486 2.98584 0.92586 -0.71274 -2.88783 1.31923 -2.72218 1.38592 -0.69020 1.35725 -0.81784 -2.89396 -3.08420 -0.99585 1.12337 -0.96646 1.12189 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-0.00191 -0.00237 -0.00287 0.00033 0.00074 -0.00010 0.00031 0.00068 0.00110 0.00192 0.00269 0.00281 0.00255 0.00333 0.00345 0.00251 0.00328 0.00340 0.00044 0.00069 0.00065 0.00030 0.00055 0.00051 0.00047 0.00071 0.00068 0.00011 -0.00020 -0.00013 -0.00009 -0.00040 -0.00033 -0.00020 -0.00051 -0.00044 -0.00008 -0.00016 -0.00029 0.00005 -0.00003 -0.00016 0.00003 -0.00005 -0.00018 0.00221 0.00201 0.00192 0.00180 0.00160 0.00150 0.00147 0.00158 0.00154 0.00166 0.00159 0.00171 2.83596 2.65056 2.38526 2.35761 2.95910 2.91661 2.92330 2.10895 2.92557 2.99915 2.93313 2.96069 2.92836 2.09746 2.97536 2.93652 2.11110 2.93685 2.94041 2.93295 2.93496 2.09956 2.09439 2.09114 2.09080 2.95734 2.89166 2.09734 2.96001 2.08666 2.09139 2.92226 2.08948 2.10003 2.88779 2.10202 2.08560 2.08747 2.08818 2.08966 2.08878 2.08477 2.08381 2.92232 2.09596 2.08854 2.08793 2.08660 2.08482 2.88164 2.89742 2.08709 2.09327 2.09412 2.08817 2.08110 2.10147 1.98197 1.81497 1.84677 2.08621 1.85369 1.86468 1.88549 1.72717 1.97324 2.02197 1.93072 1.91812 1.89220 1.94951 1.89670 1.94077 1.90413 1.87969 1.96094 1.94902 1.84750 1.97730 1.85513 1.86362 1.85388 1.93631 1.95975 1.83405 1.95202 1.92299 1.94084 1.90600 1.94090 1.90437 1.90012 1.86996 1.97245 1.91483 1.91617 1.90693 1.89209 1.85772 1.81327 1.99625 1.85678 1.98603 1.92467 1.88246 1.81359 1.96044 1.93124 1.95459 1.93656 1.86879 1.95965 1.91666 1.90271 1.91409 1.90805 1.85994 1.96686 1.86230 1.85038 1.99717 1.88114 1.89982 1.86045 1.90797 1.92496 1.95219 1.94689 1.87176 1.90283 1.93485 1.93426 1.90619 1.91645 1.86896 1.92834 1.95376 1.95471 1.87443 1.86384 1.88458 1.95473 1.89379 1.93715 1.91492 1.89667 1.86441 1.93232 1.94507 1.95793 1.87964 1.87793 1.86727 2.12877 2.11200 2.04241 2.04080 1.94550 1.92425 1.86626 1.83081 1.84285 2.06898 2.07075 2.14083 1.90687 1.94264 1.92815 1.86321 1.89720 1.92406 0.72003 2.92621 -1.33378 2.93314 -0.28409 -1.04974 3.12103 1.09283 2.93812 0.82570 -1.20250 0.97663 -1.13579 3.11919 1.02374 -3.11505 -1.04378 -3.10614 -0.96174 1.10953 -0.99856 1.14584 -3.06607 -0.62039 -2.73653 1.45922 -2.85299 1.31405 -0.77339 1.32813 -0.78802 -2.87546 0.97405 -1.12848 3.09472 2.89145 0.78892 -1.27107 -1.19426 2.98639 0.92641 -0.71187 -2.88712 1.31989 -2.72117 1.38678 -0.68940 1.35817 -0.81708 -2.89326 -3.08286 -0.99468 1.12489 -0.96565 1.12253 -3.04109 1.28888 -2.90613 -0.78657 3.10519 -0.93407 1.08759 0.95551 -3.08374 -1.06209 -1.11521 1.12873 -3.13280 -3.04651 1.10221 -0.92951 -0.93004 -3.06450 1.18696 1.15530 -0.97916 -3.01088 -0.97035 -2.95431 1.16848 3.08380 1.09985 -1.06055 1.04263 -0.94133 -3.10172 0.93020 -1.20255 3.04487 -3.11776 1.03267 -1.00309 -1.08158 3.06885 1.03309 -3.11184 1.03949 -1.07626 -1.05862 3.09271 0.97696 1.02763 -1.10423 3.06321 3.02472 0.90834 -1.13518 1.02830 -1.08808 -3.13160 -1.07719 3.08961 1.04609 1.30911 -2.88237 -0.78901 -2.89177 -0.80007 1.29329 -0.85869 1.23301 -2.95681 -0.95586 1.18132 -3.08410 1.14763 -2.99838 -0.98061 -3.10016 -0.96299 1.05478 0.35370 -1.75932 2.46996 2.53551 0.42249 -1.63142 -1.62988 2.54028 0.48637 1.57211 -1.57139 -0.50831 2.63137 -2.64944 0.49024 0.15705 2.24159 -1.94517 2.27711 -1.92153 0.17489 -1.91891 0.16563 2.26205 0.95159 3.05055 -1.15973 3.08750 -1.09672 0.97619 -1.16235 0.93661 3.00952 3.05273 0.93621 -1.10828 -1.04254 3.12412 1.07963 1.06289 -1.05364 -3.09812 -0.66052 -2.81455 1.42786 1.44364 -0.71039 -2.75117 -2.80688 1.32227 -0.71851 1.86930 -2.36060 -0.21700 -1.27040 0.78288 2.92648 0.25523 -2.96530 2.44932 -0.77120 -1.88231 1.18035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000018 0.008206 0.001233 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.688779e-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 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 23 23 23 14 22 20 22 5 6 12 24 9 11 17 7 13 25 8 10 26 14 18 19 10 27 28 29 30 15 20 31 15 32 33 16 34 35 16 36 37 38 39 40 41 42 43 21 44 45 46 47 48 23 22 49 50 51 52 53 1.5007 1.4023 1.2622 1.2476 1.5657 1.5434 1.5469 1.116 1.5482 1.5873 1.5519 1.5667 1.5496 1.1099 1.5745 1.5539 1.1171 1.5541 1.556 1.5519 1.5531 1.111 1.1083 1.1066 1.1064 1.5648 1.53 1.1099 1.5664 1.1042 1.1067 1.5463 1.1057 1.1113 1.5281 1.1123 1.1037 1.1046 1.105 1.1058 1.1054 1.1032 1.1027 1.5463 1.1091 1.1052 1.1049 1.1042 1.1033 1.5249 1.5333 1.1045 1.1077 1.1082 1.105 1.1013 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 14 5 5 5 6 6 12 4 4 4 9 9 11 4 4 4 7 7 13 6 6 6 8 8 10 7 7 7 14 14 18 5 5 5 10 10 27 7 7 7 9 9 29 5 5 5 15 15 20 4 4 4 15 15 32 6 6 6 16 16 34 1 1 1 8 8 16 11 11 11 12 12 37 13 13 13 14 14 39 5 5 5 41 41 42 8 8 8 21 21 44 8 8 8 46 46 47 2 2 11 18 18 18 22 22 49 1 1 3 20 20 20 51 51 52 1 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 22 6 12 24 12 24 24 9 11 17 11 17 17 7 13 25 13 25 25 8 10 26 10 26 26 14 18 19 18 19 19 10 27 28 27 28 28 9 29 30 29 30 30 15 20 31 20 31 31 15 32 33 32 33 33 16 34 35 34 35 35 8 16 36 16 36 36 12 37 38 37 38 38 14 39 40 39 40 40 41 42 43 42 43 43 21 44 45 44 45 45 46 47 48 47 48 48 11 23 23 22 49 50 49 50 50 3 21 21 51 52 53 52 53 53 120.4288 113.5544 104.0133 105.8173 119.5264 106.1931 106.8357 108.0432 98.947 113.0692 115.8528 110.6312 109.8776 108.4095 111.6853 108.6818 111.2006 109.0949 107.7102 112.3431 111.6842 105.8579 113.3021 106.2822 106.766 106.2116 110.942 112.2879 105.0818 111.8536 110.1756 111.2035 109.1929 111.2032 109.1169 108.8713 107.1481 113.0071 109.7165 109.778 109.2632 108.4144 106.442 103.8821 114.3507 106.3727 113.8029 110.295 107.8734 103.9128 112.2954 110.6825 111.986 110.9511 107.0807 112.2974 109.8157 109.0127 109.6657 109.3162 106.5641 112.6961 106.6981 106.0051 114.4438 107.7784 108.8529 106.595 109.2851 110.319 111.8461 111.5814 107.2241 109.01 110.8519 110.838 109.2158 109.8148 107.0821 110.4893 111.9452 111.9929 107.4012 106.7984 107.964 111.9956 108.4995 110.9973 109.7208 108.6692 106.8228 110.7114 111.4446 112.1921 107.6933 107.6029 106.9739 121.9741 121.0158 117.01 116.9205 111.4698 110.2545 106.9302 104.9097 105.5794 118.525 118.6584 122.666 109.2449 111.3114 110.4773 106.7659 108.6919 110.2401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 14 14 6 6 6 12 12 12 24 24 24 5 5 5 12 12 12 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 11 11 11 17 17 17 4 4 4 9 9 9 17 17 17 4 4 4 9 9 9 11 11 11 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 10 10 10 26 26 26 6 6 6 8 8 8 26 26 26 7 7 7 18 18 18 19 19 19 7 7 7 14 14 14 19 19 19 7 7 7 14 14 14 18 18 18 5 5 5 27 27 27 28 28 28 5 5 5 20 20 20 31 31 31 5 5 15 15 31 31 4 4 4 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 1 1 1 8 8 8 36 36 36 8 8 8 44 44 44 45 45 45 2 2 2 11 11 11 18 18 49 49 50 1 1 1 1 1 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 14 14 14 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 8 16 36 3 21 9 11 17 9 11 17 9 11 17 7 13 25 7 13 25 7 13 25 15 32 33 15 32 33 15 32 33 10 27 28 10 27 28 10 27 28 15 20 31 15 20 31 15 20 31 41 42 43 41 42 43 41 42 43 8 10 26 8 10 26 8 10 26 16 34 35 16 34 35 16 34 35 14 18 19 14 18 19 14 18 19 9 29 30 9 29 30 9 29 30 1 16 36 1 16 36 1 16 36 21 44 45 21 44 45 21 44 45 46 47 48 46 47 48 46 47 48 7 29 30 7 29 30 7 29 30 12 37 38 12 37 38 12 37 38 2 23 2 23 2 23 11 37 38 11 37 38 11 37 38 14 39 40 14 39 40 14 39 40 13 39 40 13 39 40 13 39 40 22 49 50 22 49 50 22 49 50 51 52 53 51 52 53 1 3 1 3 1 41.1476 167.5703 -76.5159 168.1962 -16.143 -60.1478 178.818 62.6396 168.3301 47.296 -68.8825 55.9367 -65.0974 178.7241 58.6562 -178.4883 -59.8006 -177.9431 -55.0876 63.6002 -57.2071 65.6483 -175.6639 -35.4756 -156.7027 83.6858 -163.4062 75.3668 -44.2448 76.1804 -45.0467 -164.6582 55.8028 -64.661 177.3109 165.6554 45.1916 -72.8365 -68.4603 171.0759 53.0478 -40.837 -165.4607 75.5864 -155.9692 79.4072 -39.5458 77.7648 -46.8588 -165.8118 -176.7114 -57.0578 64.3642 -55.374 64.2796 -174.2984 73.7931 -166.5533 -45.1312 177.8934 -53.5206 62.3071 54.7448 -176.6692 -60.8415 -63.912 64.6739 -179.4984 -174.5263 63.1715 -53.2313 -53.2763 -175.5786 68.0187 66.2092 -56.093 -172.4957 -55.609 -169.2752 66.9469 176.6577 62.9914 -60.7864 59.7207 -53.9456 -177.7234 53.2874 -68.9151 174.4445 -178.6371 59.1603 -57.48 -61.9844 175.8131 59.1728 -178.2639 59.5811 -61.651 -60.6279 177.217 55.985 58.9059 -63.2492 175.5187 173.3216 52.0626 -65.0221 58.9454 -62.3137 -179.3984 -61.7009 177.04 59.9553 74.8118 -165.3467 -45.4144 -165.882 -46.0406 73.8917 -49.3923 70.4491 -169.6186 -54.742 67.714 -176.6683 65.7666 -171.7774 -56.1596 -177.6016 -55.1456 60.4722 20.3635 -100.6773 141.671 145.3394 24.2985 -93.3532 -93.276 145.6832 28.0315 90.0566 -90.0766 -29.1183 150.7486 -151.8411 28.0258 8.8885 128.2794 -111.6114 130.3224 -110.2867 9.8225 -110.0891 9.3017 129.411 54.4965 174.7442 -66.485 176.8837 -62.8686 55.9022 -66.6244 53.6232 172.3941 174.9027 53.6522 -63.4922 -59.728 179.0215 61.8771 60.9106 -60.3399 -177.4843 -37.8405 -161.2529 81.8267 82.7117 -40.7007 -157.6211 -160.8241 75.7635 -41.1569 106.9765 -135.3678 -12.5426 -72.8917 44.764 167.5891 14.5394 -169.9897 140.2477 -44.2815 -107.9398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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:23,17,19,13,15,12,16,10,21,9,18,20,6,11,4,7,14,22,5,8,2,3,1/CRV:12.3,18.3,21.1,22.1/rA:53OO1O1CCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s5;s4;s6;s1s8;s11s12;s13s14;s5;s8;s8;s2s11;s18;s1s3s21;s20;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7202321 0.1303225 0.1181673 -9.95951 -9.92522 -9.92019 -9.91895 -9.91220 -9.91037 -9.90573 -9.90473 -9.90209 -9.90070 -9.90040 -9.89792 -9.89710 -9.89508 -9.89088 -9.88887 -9.88584 -9.88572 -1.01594 -0.98052 -0.93894 -0.80403 -0.77937 -0.74087 -0.72435 -0.70583 -0.68956 -0.68064 -0.65956 -0.64036 -0.63302 -0.61573 -0.60111 -0.56696 -0.56031 -0.53957 -0.51876 -0.50845 -0.49232 -0.47904 -0.46412 -0.45280 -0.44701 -0.43763 -0.43714 -0.42966 -0.42770 -0.41002 -0.40233 -0.39515 -0.39255 -0.38745 -0.38229 -0.37216 -0.36995 -0.36644 -0.36213 -0.35431 -0.35355 -0.35029 -0.34698 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0.57316 0.58097 0.58347 0.59625 0.60002 0.60472 0.62733 0.63375 0.64078 0.64588 0.67979 0.70719 0.72916 0.77332 0.78248 0.79567 0.80415 0.81868 0.82520 0.83437 0.85142 0.86221 0.87219 0.87626 0.89560 0.90266 0.91420 0.92564 0.94198 0.94962 0.95553 0.95980 0.96730 0.98886 0.99643 1.00217 1.01053 1.02507 1.04305 1.04962 1.06377 1.07313 1.08034 1.08822 1.09760 1.10341 1.11674 1.11903 1.12596 1.14763 1.15650 1.16492 1.17557 1.19004 1.19230 1.20506 1.20964 1.22087 1.24212 1.25279 1.27023 1.27344 1.28476 1.29761 1.30665 1.32203 1.34830 1.37640 1.39280 1.42957 1.46143 1.48690 1.49922 1.57727 1.63464 1.66116 1.71130 1.72955 1.83329 22.40080 22.45080 22.49748 22.54557 22.57940 22.59431 22.60607 22.61557 22.63284 22.65439 22.66154 22.66993 22.68328 22.69141 22.69757 22.71788 22.72797 22.74846 22.75764 22.77377 41.53855 41.55623 41.58953 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 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-0.02366 -0.03943 -0.05617 -0.03508 -0.01030 -0.03966 -0.02061 -0.04569 -0.04045 0.01797 -0.00329 0.01803 -0.08816 -0.04957 -0.02014 0.00116 -0.05275 0.00365 -0.01073 0.03771 0.02468 -0.00170 0.00386 -0.03169 -0.01841 -0.00148 -0.04631 -0.01797 -0.01880 -0.01470 -0.03075 -0.06692 -0.02645 -0.07180 0.02387 -0.00826 -0.00401 -0.01396 -0.01246 -0.02975 0.02351 0.05335 0.00979 0.07041 -0.06884 -0.08070 0.13766 0.06265 -0.02186 -0.19625 0.04522 -0.14296 -0.18393 -0.10037 0.03600 0.01867 0.14251 0.15818 -0.26052 -0.01697 -0.04784 0.09342 0.80456 0.11903 -0.39272 0.23662 -0.36815 0.37737 -0.13332 0.08617 -0.30807 -0.35474 0.00455 -0.13261 0.06686 0.10073 0.06481 0.13414 -0.00311 -0.36156 -0.29387 -0.17007 -0.06419 -0.19522 -0.46640 0.10724 0.23544 -0.00848 0.01596 0.02468 -0.08724 0.10785 -0.00360 0.03162 0.00229 0.02346 0.01254 0.01537 0.00034 0.00720 -0.00624 0.00424 0.00306 0.00116 0.00090 0.00678 0.00367 0.00511 0.00183 0.00093 -0.00119 0.00071 0.00283 0.00202 0.00041 0.00211 -0.00144 -0.00032 0.00096 0.00034 0.00237 0.00012 0.00001 0.00030 0.00000 0.00007 -0.00083 0.00012 0.00023 0.00011 -0.00030 0.00009 0.00008 0.00046 0.00030 0.00029 -0.00024 0.00062 0.00016 0.00005 0.00342 0.00006 -0.00007 0.00050 0.00062 -0.00008 -0.00880 0.00064 -0.00394 0.00171 -0.00005 0.00116 -0.00223 0.00216 0.00333 0.00144 -0.00707 0.00366 0.00273 0.00183 0.00637 -0.00169 0.01538 -0.01623 0.00636 -0.00781 -0.00201 -0.02527 0.01339 -0.00875 0.00082 -0.00982 -0.00225 -0.00126 -0.01056 0.00178 0.00247 0.00526 -0.00398 -0.09248 0.03315 -0.02318 -0.04010 -0.03135 0.05987 -0.02974 -0.01919 -0.00534 -0.06901 0.02105 -0.05923 -0.01528 0.00940 0.00404 0.00458 -0.01953 0.07850 0.06389 -0.00910 -0.02849 0.00891 -0.00222 0.00991 0.00941 -0.01705 -0.01472 0.01209 0.00025 -0.03662 0.05700 -0.00216 0.05028 -0.06966 -0.18732 -0.04505 -0.00428 0.34579 -0.10282 -0.13807 0.17036 0.25561 -0.17931 0.29074 -0.64293 0.23109 0.00881 0.28971 0.40114 -0.36363 -0.06321 0.35457 0.14809 0.56879 0.06681 -0.48614 0.13378 0.11212 0.22726 0.34623 -0.21711 1.26516 -0.06304 0.05915 0.36199 -0.52806 0.49473 0.20365 0.38434 0.08471 0.00176 0.16471 0.03094 0.34522 -0.27394 0.01034 -0.07060 0.00851 0.49098 0.27907 -0.37779 0.05184 -0.10537 -0.27375 0.07325 0.17095 -0.04097 0.05189 0.05390 0.26065 0.04504 0.16885 -0.04895 -0.15119 0.46342 0.49222 0.12956 -0.19147 -0.20050 -0.12938 0.18583 -0.07509 -0.08511 -0.09039 0.30026 -0.18052 -0.31306 0.18230 -0.12035 -0.05793 -0.21159 0.01767 -0.70904 -0.28477 -0.57616 -0.30541 -0.02202 -0.44144 -0.48482 -0.51675 0.23978 0.36701 0.08684 -0.90433 -0.35701 -0.08898 0.03025 -0.33480 -0.03337 -0.23774 0.15276 0.28055 -0.14771 0.18250 0.37548 -0.09414 -0.09931 0.12976 0.01984 -0.12063 0.22637 -0.54549 0.13217 0.01902 0.08996 0.23404 -0.03408 0.06982 -0.36092 -0.12224 -0.08194 0.01247 -0.57431 -0.00889 -0.51339 0.80788 0.60828 -0.59287 -0.13431 -0.08198 0.45538 -0.19996 0.25235 0.61369 0.20327 -0.13882 -0.28512 -0.35715 -0.33522 0.38258 0.13310 0.33971 -0.05251 -1.55384 -0.21142 0.79633 -0.18052 0.72880 -0.52937 0.12121 0.00369 0.94892 0.87340 0.28952 0.35037 0.18627 -0.18810 -0.13038 -0.20118 0.27781 0.39138 0.14045 0.11285 0.09751 0.17631 0.49949 -0.49600 -0.32643 0.20771 -0.38917 0.04009 0.05270 -0.13446 -0.28353 -0.05364 0.10861 -0.13602 -0.05479 -0.16168 -0.02247 -0.03500 0.02515 -0.01538 -0.02293 -0.00643 -0.00164 -0.06304 -0.05269 -0.07044 -0.07923 0.00013 -0.00788 0.00382 -0.04251 -0.03249 0.05686 -0.01448 -0.01674 0.00976 0.01763 -0.00217 -0.02200 -0.00105 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 2.8683 -2.6934 2.9931 4.9437 -203.2946 -133.0624 -136.5873 2.2665 2.1829 0.4622 -45.6465 24.5857 21.0608 2.2665 2.1829 0.4622 145.0902 0.4754 16.5888 -8.6626 -70.2051 108.5983 -16.5535 2.4489 2.9006 -1.1430 -12622.1623 -1710.5281 -614.9901 -74.7824 -42.8226 -39.6505 1.4481 -93.9475 -10.4004 -1763.9993 -1668.1454 -382.8325 -3.9207 -43.0923 -8.9845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:23,17,19,13,15,12,16,10,21,9,18,20,6,11,4,7,14,22,5,8,2,3,1/CRV:12.3,18.3,21.1,22.1/rA:53OO1O1CCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s5;s4;s6;s1s8;s11s12;s13s14;s5;s8;s8;s2s11;s18;s1s3s21;s20;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7099265 0.1245156 0.1136933 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= 274 275 276 277 277 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= 17338 LenP2D= 54925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.78D-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= 277 277 277 278 278 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1003.89866635134 -1004.09524446983 -0.196578118486 -1004.27990183256 -0.184657362731 -1002.85998755584 1.419914276721 -1004.31119580367 -1.451208247830 -1004.46236321011 -0.151167406444 -1004.46593926745 -0.003576057344 -1004.46629974731 -0.000360479857 -1004.46637449963 -0.000074752321 -1004.46637920633 -0.000004706695 -1004.46688861693 -0.000509410599 -1004.46688939983 -0.000000782904 -1004.46688909415 0.000000305675 -1004.46688968789 -0.000000593739 -1004.46688972618 -0.000000038284 -1004.46688972671 -0.000000000531 -1004.46688972677 -0.000000000059 -1004.46688972677 0.000000000000 -1004.46688973 18 1.000315267142e+03 -6.606251994781e+03 2.467555144120e+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. 1.12847045e+00 -1.05967494e+00 1.17758378e+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 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 0.002819275 0.008687263 -0.002804470 0.046544982 0.034268073 -0.048592462 -0.065597276 -0.005664991 -0.015495712 0.001556641 -0.001211033 -0.004933013 -0.001128882 -0.004993172 0.012993672 0.001905849 0.001418832 0.005329788 -0.002048544 0.000548157 -0.003946523 -0.000874261 0.000680493 0.013910540 0.001930430 -0.004099309 -0.001546871 -0.001571360 -0.007266166 -0.000185189 0.000994285 0.008780008 0.004925964 -0.003871105 0.005255030 0.000308300 0.003080753 0.006784574 -0.004448549 0.005571619 0.005425050 -0.003045716 0.008510343 0.006815333 -0.002614570 -0.001698926 0.006081402 0.003111163 -0.002338847 0.007493237 -0.005005488 0.009406602 -0.005806500 0.003354088 -0.001909988 0.003433874 -0.005822309 -0.037162533 -0.029490111 0.044942627 -0.001579648 -0.017731021 0.000732827 0.027556023 0.000356996 0.008797651 0.003823583 -0.016774561 -0.004768232 0.001171937 -0.002548039 -0.004132266 0.000796169 0.003642607 0.008250342 0.000058365 0.001188779 -0.002321155 -0.000092775 0.002514150 0.002753373 -0.004417382 -0.001171126 -0.000834303 0.000238944 0.000230396 0.001057923 0.000472307 -0.000205018 0.000508301 -0.002108717 -0.002663912 -0.003102574 -0.001128121 0.002492219 0.001158956 -0.000876139 -0.000648165 -0.002735561 0.000323796 -0.000445333 -0.000049429 -0.000057853 -0.001928784 0.002684543 0.007988589 -0.001080113 -0.000863781 -0.000197559 -0.002265268 0.002267108 0.000908635 0.000780389 0.002316670 -0.000062114 -0.002038570 0.001827604 0.000697264 -0.003337081 0.001107044 0.003334248 -0.006498679 -0.000477822 -0.002020532 -0.001916803 -0.003287999 0.002408533 0.002901830 -0.001673670 0.001040788 0.003120029 0.000631724 -0.001345092 0.000700712 -0.000272235 0.001307169 -0.006304952 -0.000613000 -0.003570911 0.000366243 -0.002208745 0.000491709 0.000854025 -0.002776941 -0.000123648 0.003407629 -0.003759932 -0.001588543 0.005358165 0.002474391 0.000521947 0.001363583 0.006876349 -0.000450436 0.000047057 0.002333827 0.002360405 0.001092571 -0.002336255 0.065597276 0.010640706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1004.48557690481 -1004.48559774744 -0.000020842630 -1004.48559780582 -0.000000058380 -1004.48559783247 -0.000000026651 -1004.48559787748 -0.000000045005 -1004.48559788274 -0.000000005259 -1004.48559788270 0.000000000033 -1004.48559788273 -0.000000000025 -1004.48559788 8 9.993284276681e+02 -6.544141350124e+03 2.437111990220e+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. (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 -18.795109 -18.755805 -18.748386 -10.023593 -9.989909 -9.963692 -9.929820 -9.924227 -9.920652 -9.915852 -9.913377 -9.912853 -9.908588 -9.905283 -9.904705 -9.903741 -9.903145 -9.903116 -9.901373 -9.894903 -9.894541 -9.894250 -9.885271 -0.994161 -0.950695 -0.924950 -0.799687 -0.776128 -0.736957 -0.722508 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0.229569 0.232980 0.239806 0.246910 0.248674 0.250816 0.258874 0.266356 0.269649 0.277326 0.286988 0.293008 0.297238 0.299665 0.304709 0.314019 0.318923 0.325568 0.328652 0.330608 0.339536 0.343311 0.347934 0.353726 0.365303 0.367771 0.375728 0.382091 0.390945 0.396995 0.402637 0.403965 0.410321 0.413621 0.423117 0.432000 0.441283 0.443164 0.446129 0.453344 0.459673 0.464988 0.472013 0.481324 0.488408 0.498134 0.502546 0.510007 0.514868 0.523242 0.529001 0.535678 0.552082 0.556116 0.560319 0.566118 0.574709 0.584869 0.595726 0.601317 0.623312 0.627715 0.638374 0.656387 0.688089 0.717533 0.731897 0.763360 0.769052 0.792599 0.796404 0.812058 0.821893 0.830547 0.840996 0.851599 0.855331 0.868912 0.884491 0.894625 0.908718 0.918827 0.939133 0.947562 0.956703 0.962976 0.968294 0.978592 0.985323 0.993465 1.009143 1.021608 1.026024 1.034316 1.056611 1.068533 1.076382 1.086748 1.095032 1.099499 1.106577 1.110283 1.114033 1.127766 1.131305 1.149838 1.169521 1.177892 1.183788 1.197822 1.205285 1.214529 1.224808 1.235769 1.246538 1.263723 1.271556 1.273406 1.292881 1.323383 1.331164 1.361949 1.388586 1.417522 1.448838 1.473900 1.474744 1.557630 1.618641 1.652224 1.704627 1.715539 1.813048 22.392988 22.437067 22.489886 22.538827 22.575733 22.595050 22.603885 22.615758 22.621703 22.638868 22.654115 22.663422 22.675338 22.681211 22.684558 22.705177 22.722281 22.738696 22.751434 22.764407 41.528445 41.552437 41.578106 29.115079 29.116843 29.116887 15.957525 15.956261 15.958368 15.958389 15.959038 15.955924 15.957774 15.956545 15.956008 15.956835 15.956311 15.956893 15.956581 15.954350 15.957173 15.955999 15.957349 15.955481 15.957485 15.955461 2.493976 2.631978 2.727705 1.295950 1.382076 1.381117 1.386407 1.496972 1.454094 1.501803 1.423742 1.512032 1.364192 1.354637 1.456510 1.380244 1.664664 1.401189 1.379399 1.526957 1.205458 1.280251 1.388077 1.292995 0.940706 1.154182 1.150584 1.035989 1.249675 1.311584 1.105645 1.157246 1.183101 1.258124 1.387852 1.243738 1.071935 1.633868 1.350277 1.292313 1.237343 1.537696 1.268026 1.322594 1.310289 1.396530 1.294981 1.499881 1.297502 1.445847 1.332290 1.429044 1.452696 1.306576 1.328197 1.385692 1.351238 1.271631 1.670773 1.566024 1.762504 2.130746 2.370796 2.301516 2.035716 2.174560 1.917998 1.120068 1.156554 1.181710 1.174237 1.173095 1.141239 1.090183 1.120496 1.224576 1.137659 1.376251 1.167620 1.162834 1.455754 1.355432 1.307947 1.124014 1.152490 1.162275 1.199259 1.261609 1.317623 1.246366 1.309556 1.360090 1.352177 1.181837 1.395731 1.311346 1.232003 1.321808 1.305198 1.359929 1.357210 1.299468 1.488022 1.444519 1.292133 1.421077 1.332699 1.350330 1.436122 1.495138 1.391059 1.420397 1.449757 1.512507 1.482871 1.586997 1.726484 1.688021 1.459526 1.604381 1.547294 1.529026 1.655980 1.687462 1.612902 1.593694 1.904557 1.576614 1.710332 1.743364 1.941766 1.929878 1.906848 2.048184 1.892880 1.865446 2.054776 1.998799 1.901543 1.990437 2.221685 2.367320 2.490674 2.367717 1.991471 1.977296 2.362110 2.141423 2.307084 2.208362 2.135093 2.162749 2.236392 1.992450 2.486842 2.253746 2.380446 2.015863 2.371862 2.078617 2.243909 2.074083 2.096249 2.165864 2.234704 1.992756 2.199513 1.965794 1.973683 2.090848 2.239767 2.090091 2.248925 2.082089 2.023502 2.155015 2.099060 2.216925 2.238000 2.411493 2.461206 2.244823 2.576044 2.405441 2.295206 2.639262 2.721514 2.857233 2.672007 2.794025 2.724639 2.713335 3.001263 2.855509 2.868358 2.860574 2.795822 2.928774 2.898035 2.952604 3.056589 3.020758 2.958606 2.964504 2.887336 2.986803 2.672773 2.751067 2.853586 2.900122 2.735627 2.694465 2.809933 2.810623 2.809154 2.707834 2.747185 2.717565 2.777484 2.751551 2.880288 2.816836 2.707690 2.804621 2.738251 2.969858 2.785267 2.866702 2.827652 2.868957 2.832089 2.917919 2.857548 2.957852 3.030625 3.011486 3.202910 3.052024 3.117165 3.499171 3.545772 4.684913 5.072369 5.272855 57.415267 57.409850 57.412782 57.413865 57.410531 57.412120 57.405502 57.413193 57.384981 57.396189 57.401148 57.399903 57.381150 57.396590 57.385800 57.375894 57.393520 57.397080 57.398437 57.395976 105.847705 105.843379 105.839381 9.993284276681D+02 PT7901.500S 2018-01-23T20:28:03.000+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 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 1.13235 0.85926 0.94927 0.89210 1.05144 1.15352 1.23831 0.21323 0.29707 0.42268 1.13245 0.85920 0.97459 0.84070 1.10227 1.28588 1.01721 0.29680 0.38106 0.28037 1.13245 0.85921 0.97431 0.83379 1.08011 1.31034 1.01838 0.20803 0.43553 0.34303 1.17434 0.81388 0.71659 0.62840 0.87415 0.85386 0.88839 0.05318 0.04242 0.11978 1.17437 0.81386 0.72224 0.50768 0.83773 0.87383 0.86142 -0.03523 0.00477 -0.16937 1.17429 0.81389 0.71712 0.59255 0.87231 0.85993 0.89518 0.04303 0.04075 0.08986 1.17434 0.81393 0.71615 0.62059 0.85687 0.86730 0.88797 0.00114 0.04457 0.16208 1.17432 0.81386 0.71635 0.54750 0.86887 0.85772 0.86489 0.00807 -0.07225 -0.19128 1.17428 0.81404 0.71965 0.66148 0.87217 0.89141 0.90264 0.11215 0.15603 0.23536 1.17424 0.81409 0.71620 0.67702 0.86810 0.88944 0.91720 0.08581 0.18070 0.21764 1.17430 0.81391 0.72111 0.62464 0.87029 0.87430 0.89482 0.04846 0.03604 0.19495 1.17426 0.81416 0.72022 0.64395 0.85613 0.89807 0.91943 0.08420 0.17470 0.28226 1.17425 0.81415 0.71914 0.65651 0.86998 0.89458 0.90872 0.08700 0.17444 0.21677 1.17445 0.81389 0.74136 0.57897 0.71287 0.92176 0.91179 0.00283 0.05649 0.19866 1.17426 0.81417 0.71841 0.63980 0.88819 0.84764 0.93386 0.13207 0.09865 0.23622 1.17424 0.81413 0.71987 0.65551 0.88173 0.88476 0.91491 0.11019 0.13926 0.19285 1.17417 0.81419 0.71976 0.74211 0.93282 0.92919 0.87584 0.24658 0.26969 0.15064 1.17425 0.81410 0.71852 0.65538 0.86297 0.90411 0.90695 0.07987 0.19081 0.23458 1.17416 0.81419 0.71816 0.74754 0.93612 0.92988 0.87343 0.26225 0.25234 0.15045 1.17459 0.81372 0.79484 0.33806 0.81968 0.91248 0.74531 0.10212 0.04891 0.10200 1.17420 0.81419 0.72264 0.64611 0.89168 0.87723 0.93200 0.11387 0.15401 0.22980 1.17454 0.81393 0.80302 0.23662 0.86438 0.86226 0.75237 0.03854 0.14324 0.15324 1.17417 0.81419 0.72688 0.71177 0.93665 0.88563 0.93239 0.22246 0.15948 0.24817 0.51400 0.26228 0.51548 0.26016 0.51343 0.26983 0.51601 0.26880 0.51857 0.28463 0.51728 0.24537 0.51755 0.26641 0.51220 0.24423 0.51852 0.26557 0.51765 0.24757 0.51583 0.25652 0.51521 0.27377 0.51671 0.24606 0.50849 0.23077 0.51801 0.26740 0.51149 0.26167 0.51290 0.25366 0.51602 0.25406 0.51812 0.25092 0.51385 0.22976 0.51569 0.26047 0.51563 0.24346 0.51576 0.25811 0.51355 0.23374 0.51578 0.25619 0.50447 0.24244 0.50391 0.23777 0.50633 0.24889 0.51194 0.24424 0.50712 0.23903 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 -0.209217 -0.170533 -0.195179 -0.164972 0.408707 -0.098909 -0.144936 0.411947 -0.539217 -0.540431 -0.252818 -0.567372 -0.515547 -0.113068 -0.483269 -0.487434 -0.854993 -0.541561 -0.858517 0.148290 -0.555738 0.157857 -0.811795 0.223718 0.224360 0.216742 0.215184 0.196793 0.237354 0.216042 0.243569 0.215909 0.234778 0.227648 0.211014 0.237229 0.260746 0.214595 0.226841 0.233447 0.229914 0.230960 0.256387 0.223845 0.240907 0.226136 0.252707 0.228036 0.253091 0.258323 0.244775 0.243814 0.253842 0.00000 -9.96369 -9.92982 -9.92423 -9.92065 -9.91585 -9.91338 -9.91285 -9.90859 -9.90528 -9.90471 -9.90374 -9.90315 -9.90312 -9.90137 -9.89490 -9.89454 -9.89425 -9.88527 -0.99416 -0.95069 -0.92495 -0.79969 -0.77613 -0.73696 -0.72251 -0.70262 -0.68558 -0.68156 -0.65551 -0.63816 -0.63078 -0.61419 -0.59855 -0.56579 -0.55927 -0.54020 -0.52072 -0.50836 -0.49123 -0.47759 -0.46330 -0.44903 -0.44113 -0.43426 -0.43263 -0.42431 -0.42126 -0.40617 -0.40154 -0.39742 -0.38749 -0.38575 -0.38188 -0.37288 -0.36944 -0.36661 -0.36284 -0.35235 -0.34910 -0.34764 -0.34389 -0.33844 -0.33382 -0.33241 -0.32316 -0.31873 -0.31335 -0.31102 -0.30847 -0.30196 -0.30062 -0.29420 -0.28917 -0.28575 -0.27680 -0.27423 -0.27230 -0.26048 -0.25083 -0.24119 -0.21419 -0.20027 -0.06789 -0.04323 0.04045 0.05752 0.05899 0.06403 0.07358 0.07640 0.08400 0.08647 0.09078 0.09678 0.10010 0.10514 0.11152 0.11485 0.11545 0.11774 0.11833 0.12236 0.12844 0.13331 0.13578 0.13723 0.14435 0.14562 0.14902 0.15255 0.15565 0.16267 0.16544 0.16996 0.17430 0.17499 0.18164 0.18640 0.19010 0.19173 0.19467 0.19957 0.20153 0.20725 0.21115 0.21534 0.22251 0.22437 0.22825 0.22957 0.23298 0.23981 0.24691 0.24867 0.25082 0.25887 0.26636 0.26965 0.27733 0.28699 0.29301 0.29724 0.29967 0.30471 0.31402 0.31892 0.32557 0.32865 0.33061 0.33954 0.34331 0.34793 0.35373 0.36530 0.36777 0.37573 0.38209 0.39094 0.39699 0.40264 0.40397 0.41032 0.41362 0.42312 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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 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 1.13241 0.85924 0.95088 0.90435 1.01701 1.15448 1.24155 0.21224 0.31396 0.44354 1.13254 0.85914 0.97626 0.86991 1.11468 1.23338 1.01743 0.33468 0.40482 0.27041 1.13254 0.85914 0.97788 0.85600 1.05303 1.30987 1.01063 0.21197 0.44369 0.36563 1.17435 0.81389 0.71716 0.62263 0.86902 0.85206 0.89025 0.03664 0.04075 0.10321 1.17442 0.81386 0.72144 0.53242 0.82681 0.86868 0.85546 -0.02898 -0.01739 -0.12943 1.17430 0.81391 0.71643 0.60920 0.86632 0.85526 0.89981 0.03807 0.03431 0.13511 1.17436 0.81394 0.71557 0.63742 0.84906 0.86336 0.88997 -0.00714 0.04430 0.12454 1.17435 0.81387 0.71492 0.56833 0.86190 0.85549 0.85747 -0.01187 -0.07377 -0.15228 1.17430 0.81409 0.71952 0.66592 0.86583 0.88927 0.90097 0.11948 0.15641 0.22322 1.17426 0.81410 0.71684 0.67963 0.86081 0.88842 0.91515 0.09303 0.17820 0.21586 1.17434 0.81392 0.72101 0.63552 0.86034 0.86738 0.89468 0.03827 0.04338 0.18161 1.17428 0.81417 0.71961 0.65079 0.84738 0.89365 0.91870 0.08950 0.17116 0.27798 1.17428 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0.51669 0.27160 0.51586 0.24831 0.51587 0.25558 0.51329 0.28410 0.51691 0.26636 0.51051 0.22603 0.51592 0.27379 0.51166 0.26093 0.51353 0.25710 0.51116 0.26268 0.51476 0.26278 0.51151 0.23628 0.51448 0.27022 0.51565 0.24867 0.51175 0.26614 0.51104 0.24368 0.51312 0.25877 0.50763 0.23987 0.50713 0.23408 0.50258 0.25468 0.50787 0.24345 0.50577 0.23925 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 -0.229667 -0.213249 -0.220371 -0.119948 0.382710 -0.142710 -0.105360 0.391589 -0.529005 -0.536311 -0.230448 -0.557223 -0.495212 -0.080509 -0.476380 -0.480622 -0.823601 -0.516608 -0.843415 0.158097 -0.547030 0.172030 -0.802652 0.208820 0.236212 0.187158 0.200775 0.206859 0.231929 0.210714 0.232505 0.211704 0.235831 0.228551 0.202610 0.216733 0.263460 0.210286 0.227403 0.229363 0.226160 0.222462 0.252210 0.215297 0.235682 0.222106 0.245279 0.228103 0.252499 0.258791 0.242736 0.248678 0.254979 0.00000 1.34004072e+00 -9.09098504e-01 9.91138295e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4060 -2.3107 2.5192 4.8257 -206.7457 -132.9681 -136.4636 4.6536 10.6830 -0.6183 -48.0199 25.7577 22.2622 4.6536 10.6830 -0.6183 200.1661 5.0179 10.6880 -4.0234 -59.1400 78.6105 -18.5447 4.4114 1.5496 -4.9058 -13349.2532 -1697.1768 -649.7234 45.8489 339.1775 -5.9535 12.8169 -34.4826 1.8588 -1838.6299 -1732.5897 -389.2968 -23.4268 -22.6944 7.1820 0 -1004.4855979 9.534E-9 3.599E-5 -35.7016481,19.1502431,16.551405,3.4598511,7.9425641,-0.4597231 C01 [X(C20H30O3)] 1.3400407 -0.9090985 0.9911383 @ 0.000106800 0.000109419 -0.000043916 0.000032539 0.000015704 -0.000059013 -0.000032255 -0.000058818 0.000013884 -0.000110682 0.000037015 -0.000028939 0.000126237 -0.000012597 0.000067475 0.000011776 -0.000017864 0.000015034 -0.000025392 0.000021199 0.000011632 0.000039377 -0.000022424 0.000033157 0.000051174 0.000034452 -0.000005580 -0.000024747 0.000006027 -0.000000303 -0.000110697 -0.000102196 0.000023704 0.000034169 0.000018605 0.000101928 0.000032058 0.000041809 0.000003205 -0.000073820 0.000000636 0.000021331 0.000077497 0.000027944 -0.000078636 0.000007212 -0.000012108 0.000026221 -0.000038041 0.000012898 -0.000111538 0.000045103 -0.000010198 0.000019304 -0.000029675 0.000009844 -0.000072413 0.000007564 -0.000010167 0.000088615 -0.000043636 -0.000003298 -0.000013935 -0.000110463 -0.000076352 -0.000025612 0.000033476 -0.000009810 -0.000019078 0.000009690 -0.000006136 0.000013537 0.000002870 0.000011893 0.000008265 0.000005940 0.000009351 -0.000005705 -0.000013647 -0.000018071 0.000001602 0.000008575 0.000004752 0.000012532 0.000004803 0.000004248 -0.000005202 0.000012533 -0.000004216 -0.000013780 0.000014136 0.000020948 -0.000004679 0.000018772 0.000012426 -0.000026830 -0.000023752 -0.000012589 -0.000014383 0.000006885 -0.000003824 0.000007808 0.000002537 -0.000004426 -0.000009225 0.000013801 0.000001388 -0.000002583 -0.000024161 0.000026792 0.000014887 -0.000042684 -0.000012339 0.000045467 -0.000005535 -0.000008648 -0.000009953 0.000004819 -0.000008306 -0.000000512 -0.000005845 0.000023908 -0.000002289 0.000003868 -0.000004360 0.000017308 0.000010311 -0.000035452 0.000007505 -0.000001615 -0.000014238 -0.000011323 0.000007976 0.000011034 -0.000005649 -0.000006725 0.000009190 -0.000006058 0.000011003 0.000000457 -0.000003500 0.000008206 -0.000014719 0.000011464 0.000000499 0.000008986 -0.000007882 -0.000010977 0.000015248 0.000002234 -0.000014260 -0.000009644 0.000011355 -0.000002525 -0.000002113 0.000002648 -0.000001070 -0.000001261 0.000006418 288.2121999999998 AuxInfo=1/0/N:23,17,19,13,15,12,16,10,21,9,18,20,6,11,4,7,14,22,5,8,2,3,1/CRV:12.3,18.3,21.1,22.1/rA:53OO1O1CCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s5;s4;s6;s1s8;s11s12;s13s14;s5;s8;s8;s2s11;s18;s1s3s21;s20;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000244915 EM64L-G09RevD.01 23-Jan-2018 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:23,17,19,13,15,12,16,10,21,9,18,20,6,11,4,7,14,22,5,8,2,3,1/CRV:12.3,18.3,21.1,22.1/rA:53OO1O1CCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s5;s4;s6;s1s8;s11s12;s13s14;s5;s8;s8;s2s11;s18;s1s3s21;s20;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2421.inp" -scrdir="/scratch/" chk=000244915-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 000244915 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| 0.000144 0.000039 0.014237 0.003862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.857156e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2103.2153238105 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:23,17,19,13,15,12,16,10,21,9,18,20,6,11,4,7,14,22,5,8,2,3,1/CRV:12.3,18.3,21.1,22.1/rA:53OO1O1CCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s5;s4;s6;s1s8;s11s12;s13s14;s5;s8;s8;s2s11;s18;s1s3s21;s20;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7099264 0.1245156 0.1136933 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= 17338 LenP2D= 54925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.78D-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= 276 276 276 276 276 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1003.92754595360 -1004.11143214462 -0.183886191028 -1004.23437343234 -0.122941287721 -1003.21501926545 1.019354166893 -1004.39589096928 -1.180871703833 -1004.46116131340 -0.065270344115 -1004.48459742418 -0.023436110776 -1004.48521936066 -0.000621936487 -1004.48527537373 -0.000056013064 -1004.48559628157 -0.000320907840 -1004.48559664161 -0.000000360043 -1004.48559670596 -0.000000064350 -1004.48559719130 -0.000000485344 -1004.48559725301 -0.000000061707 -1004.48559725421 -0.000000001194 -1004.48559725472 -0.000000000515 -1004.48559725478 -0.000000000061 -1004.48559725486 -0.000000000074 -1004.48559725 18 9.993284457157e+02 -6.544141389459e+03 2.437112022678e+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=902566446. 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= 2.59D+02 4.85D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 9.59D+01 2.30D+00. 159 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 3.68D-01 8.61D-02. 159 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.40D-04 7.68D-04. 73 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 8.82D-09 5.35D-06. 3 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 4.42D-13 4.46D-08. 1 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 5.08D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 713 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.886 -2.778 199.289 -0.414 2.532 166.144 393.976 -10.591 332.677 -12.082 10.234 324.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7764.800S 2018-01-23T21:00:43.000+01:00 -18.79511 -18.75580 -18.74839 -10.02359 -9.98991 -9.96369 -9.92982 -9.92423 -9.92065 -9.91585 -9.91338 -9.91285 -9.90859 -9.90528 -9.90470 -9.90374 -9.90315 -9.90312 -9.90137 -9.89490 -9.89454 -9.89425 -9.88527 -0.99416 -0.95069 -0.92495 -0.79969 -0.77613 -0.73696 -0.72251 -0.70262 -0.68558 -0.68155 -0.65551 -0.63816 -0.63078 -0.61419 -0.59855 -0.56579 -0.55927 -0.54020 -0.52072 -0.50836 -0.49123 -0.47759 -0.46330 -0.44903 -0.44113 -0.43426 -0.43263 -0.42431 -0.42126 -0.40617 -0.40154 -0.39742 -0.38749 -0.38575 -0.38188 -0.37288 -0.36944 -0.36661 -0.36284 -0.35235 -0.34910 -0.34764 -0.34389 -0.33844 -0.33382 -0.33241 -0.32316 -0.31873 -0.31335 -0.31102 -0.30847 -0.30196 -0.30062 -0.29420 -0.28917 -0.28575 -0.27680 -0.27423 -0.27230 -0.26048 -0.25082 -0.24119 -0.21418 -0.20027 -0.06790 -0.04323 0.04046 0.05752 0.05899 0.06402 0.07358 0.07640 0.08401 0.08647 0.09078 0.09678 0.10011 0.10514 0.11152 0.11485 0.11545 0.11774 0.11833 0.12236 0.12844 0.13331 0.13578 0.13723 0.14435 0.14562 0.14902 0.15255 0.15565 0.16267 0.16544 0.16996 0.17430 0.17499 0.18164 0.18640 0.19011 0.19173 0.19467 0.19957 0.20153 0.20725 0.21115 0.21534 0.22251 0.22437 0.22825 0.22957 0.23298 0.23981 0.24691 0.24868 0.25082 0.25887 0.26636 0.26965 0.27732 0.28699 0.29301 0.29724 0.29967 0.30471 0.31402 0.31892 0.32557 0.32865 0.33061 0.33954 0.34331 0.34793 0.35373 0.36530 0.36777 0.37573 0.38209 0.39095 0.39700 0.40264 0.40397 0.41032 0.41362 0.42312 0.43200 0.44128 0.44317 0.44613 0.45335 0.45967 0.46499 0.47201 0.48133 0.48841 0.49814 0.50255 0.51001 0.51487 0.52324 0.52900 0.53568 0.55209 0.55612 0.56032 0.56612 0.57471 0.58488 0.59573 0.60132 0.62331 0.62772 0.63837 0.65639 0.68809 0.71753 0.73190 0.76336 0.76905 0.79260 0.79640 0.81206 0.82189 0.83055 0.84099 0.85160 0.85533 0.86891 0.88449 0.89463 0.90872 0.91883 0.93914 0.94756 0.95670 0.96297 0.96829 0.97859 0.98532 0.99346 1.00914 1.02161 1.02602 1.03432 1.05661 1.06853 1.07638 1.08675 1.09503 1.09950 1.10658 1.11028 1.11403 1.12776 1.13131 1.14984 1.16952 1.17789 1.18379 1.19782 1.20528 1.21453 1.22481 1.23577 1.24654 1.26372 1.27156 1.27341 1.29288 1.32338 1.33116 1.36195 1.38859 1.41752 1.44884 1.47390 1.47475 1.55763 1.61864 1.65223 1.70463 1.71554 1.81305 22.39299 22.43707 22.48989 22.53883 22.57573 22.59505 22.60389 22.61576 22.62170 22.63887 22.65411 22.66342 22.67534 22.68121 22.68456 22.70518 22.72228 22.73870 22.75144 22.76441 41.52845 41.55244 41.57811 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 -0.229689 -0.213259 -0.220375 -0.119907 0.382698 -0.142736 -0.105306 0.391462 -0.529062 -0.536239 -0.230438 -0.557240 -0.495197 -0.080408 -0.476375 -0.480657 -0.823607 -0.516604 -0.843423 0.158101 -0.547009 0.172043 -0.802657 0.208807 0.236220 0.187155 0.200783 0.206862 0.231909 0.210701 0.232499 0.211709 0.235837 0.228549 0.202609 0.216725 0.263453 0.210283 0.227405 0.229368 0.226164 0.222469 0.252213 0.215298 0.235686 0.222110 0.245279 0.228109 0.252491 0.258781 0.242741 0.248683 0.254983 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 -0.229689 -0.213259 -0.220375 0.088900 0.382698 0.093485 0.081848 0.391462 -0.121416 -0.093629 0.002062 -0.109694 -0.064038 0.136318 -0.002639 -0.023884 -0.122760 -0.065621 -0.147924 0.158101 -0.035738 0.172043 -0.056250 0.00000 -1.34807645e+00 -9.19842663e-01 -9.70117770e-01 2.73886072e+02 -2.77785920e+00 1.99288939e+02 -4.14145325e-01 2.53209265e+00 1.66143935e+02 -16.4578 -6.3788 -2.9251 -0.0005 -0.0004 -0.0003 36.5731 45.9880 65.7976 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 36.5086 45.9690 65.7813 71.9054 88.0193 105.4978 125.2243 126.7015 145.1846 157.9434 191.3414 200.2978 215.4053 219.6469 235.2959 246.4684 259.2665 271.2321 283.9773 300.7679 319.2587 337.4534 361.9253 365.8131 386.7017 408.8597 424.6557 433.6683 459.4244 484.8424 494.3666 509.0459 527.7317 556.7532 566.4461 568.1538 580.4222 621.4111 650.0220 703.9218 710.7967 727.8756 767.5179 805.3549 811.0973 820.0714 831.7524 854.0100 889.6852 899.2471 917.3233 921.2282 931.1609 934.3760 948.5662 965.0912 967.6767 981.0547 992.4039 1005.5421 1011.4855 1016.9379 1027.8447 1032.5859 1041.8850 1051.2540 1071.2912 1083.2114 1091.2772 1105.3820 1123.4832 1129.2008 1130.7499 1144.4666 1157.7320 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